Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_CAM_opt_methanol.com Output=isavuconazole_2113413_CAM_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-108381.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= 108383. 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=methanol) ---------------------------------------------------------------------- 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=3,74=-40,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-40,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11889071 A.U. after 15 cycles NFock= 15 Conv=0.81D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.99969 -24.79845 -24.78798 -19.24917 -14.51301 Alpha occ. eigenvalues -- -14.45221 -14.41959 -14.41629 -14.41126 -10.36960 Alpha occ. eigenvalues -- -10.36867 -10.35798 -10.34763 -10.34161 -10.32894 Alpha occ. eigenvalues -- -10.32346 -10.32078 -10.31479 -10.31372 -10.31045 Alpha occ. eigenvalues -- -10.31037 -10.30091 -10.30033 -10.29554 -10.28880 Alpha occ. eigenvalues -- -10.28799 -10.28639 -10.28058 -10.27629 -10.25434 Alpha occ. eigenvalues -- -8.06118 -6.02616 -6.02215 -6.01925 -1.31367 Alpha occ. eigenvalues -- -1.30856 -1.18528 -1.14724 -1.06703 -1.00509 Alpha occ. eigenvalues -- -1.00105 -0.99081 -0.96488 -0.94350 -0.93134 Alpha occ. eigenvalues -- -0.89371 -0.88884 -0.84779 -0.84414 -0.83784 Alpha occ. eigenvalues -- -0.83064 -0.79966 -0.74020 -0.72519 -0.71839 Alpha occ. eigenvalues -- -0.70240 -0.69927 -0.69446 -0.68485 -0.65570 Alpha occ. eigenvalues -- -0.64145 -0.63492 -0.63131 -0.62296 -0.60917 Alpha occ. eigenvalues -- -0.60630 -0.59055 -0.58296 -0.56550 -0.56147 Alpha occ. eigenvalues -- -0.55520 -0.54498 -0.54017 -0.53549 -0.53139 Alpha occ. eigenvalues -- -0.52187 -0.51623 -0.50978 -0.50621 -0.50496 Alpha occ. eigenvalues -- -0.50225 -0.49019 -0.48363 -0.47738 -0.47356 Alpha occ. eigenvalues -- -0.46815 -0.45600 -0.44718 -0.44466 -0.44206 Alpha occ. eigenvalues -- -0.43544 -0.43247 -0.42345 -0.42113 -0.40365 Alpha occ. eigenvalues -- -0.39522 -0.38816 -0.36624 -0.36161 -0.35726 Alpha occ. eigenvalues -- -0.35250 -0.34445 -0.34042 -0.33331 -0.32631 Alpha occ. eigenvalues -- -0.30798 -0.28710 -0.27168 Alpha virt. eigenvalues -- -0.05324 -0.02030 0.01513 0.03431 0.04436 Alpha virt. eigenvalues -- 0.06231 0.07756 0.08829 0.09043 0.09591 Alpha virt. eigenvalues -- 0.10920 0.12735 0.13768 0.15353 0.15999 Alpha virt. eigenvalues -- 0.16503 0.16979 0.17815 0.18402 0.18862 Alpha virt. eigenvalues -- 0.19026 0.19969 0.20248 0.21002 0.21380 Alpha virt. eigenvalues -- 0.22095 0.22850 0.23503 0.24419 0.24805 Alpha virt. eigenvalues -- 0.25232 0.25694 0.26146 0.27012 0.28864 Alpha virt. eigenvalues -- 0.28907 0.29941 0.30347 0.30831 0.31213 Alpha virt. eigenvalues -- 0.32762 0.33476 0.35034 0.35602 0.35966 Alpha virt. eigenvalues -- 0.37591 0.37993 0.38574 0.40243 0.40878 Alpha virt. eigenvalues -- 0.41651 0.42405 0.43536 0.45042 0.45700 Alpha virt. eigenvalues -- 0.46197 0.48055 0.48967 0.50880 0.52323 Alpha virt. eigenvalues -- 0.52803 0.53972 0.54961 0.55218 0.55434 Alpha virt. eigenvalues -- 0.56394 0.56881 0.57470 0.57726 0.58187 Alpha virt. eigenvalues -- 0.58934 0.59573 0.59865 0.60320 0.60685 Alpha virt. eigenvalues -- 0.60903 0.61372 0.61569 0.62292 0.62994 Alpha virt. eigenvalues -- 0.63659 0.63915 0.64044 0.64902 0.65139 Alpha virt. eigenvalues -- 0.65686 0.65740 0.66260 0.67374 0.67796 Alpha virt. eigenvalues -- 0.68369 0.68960 0.70391 0.70575 0.70942 Alpha virt. eigenvalues -- 0.71030 0.71522 0.72526 0.72740 0.73502 Alpha virt. eigenvalues -- 0.73706 0.74740 0.75438 0.76073 0.76804 Alpha virt. eigenvalues -- 0.77671 0.78135 0.79481 0.79961 0.81262 Alpha virt. eigenvalues -- 0.81710 0.82520 0.83144 0.83712 0.83885 Alpha virt. eigenvalues -- 0.84124 0.85007 0.85280 0.85553 0.87064 Alpha virt. eigenvalues -- 0.87368 0.88061 0.88412 0.88619 0.89200 Alpha virt. eigenvalues -- 0.89763 0.89986 0.90391 0.91441 0.91812 Alpha virt. eigenvalues -- 0.92006 0.92525 0.93380 0.94093 0.94704 Alpha virt. eigenvalues -- 0.95330 0.96876 0.96981 0.97395 0.98763 Alpha virt. eigenvalues -- 0.99460 0.99700 1.00864 1.02169 1.02577 Alpha virt. eigenvalues -- 1.04067 1.04906 1.05386 1.06342 1.06550 Alpha virt. eigenvalues -- 1.07541 1.08830 1.09323 1.10645 1.10997 Alpha virt. eigenvalues -- 1.13654 1.15339 1.16501 1.17253 1.17872 Alpha virt. eigenvalues -- 1.20207 1.21026 1.21417 1.23118 1.24378 Alpha virt. eigenvalues -- 1.25482 1.26116 1.26634 1.27034 1.29552 Alpha virt. eigenvalues -- 1.29804 1.30568 1.31633 1.33127 1.33444 Alpha virt. eigenvalues -- 1.34930 1.36581 1.38173 1.38566 1.38769 Alpha virt. eigenvalues -- 1.40553 1.40710 1.41458 1.42091 1.42774 Alpha virt. eigenvalues -- 1.43975 1.44402 1.44654 1.45264 1.46310 Alpha virt. eigenvalues -- 1.46613 1.47456 1.48242 1.48918 1.49477 Alpha virt. eigenvalues -- 1.50273 1.51387 1.52212 1.53885 1.54218 Alpha virt. eigenvalues -- 1.55355 1.56846 1.57814 1.58388 1.58852 Alpha virt. eigenvalues -- 1.58931 1.59938 1.60345 1.61112 1.63139 Alpha virt. eigenvalues -- 1.65226 1.67824 1.69654 1.71503 1.72405 Alpha virt. eigenvalues -- 1.72885 1.73703 1.74437 1.77807 1.78594 Alpha virt. eigenvalues -- 1.78927 1.80192 1.81694 1.82315 1.84336 Alpha virt. eigenvalues -- 1.84733 1.85417 1.86971 1.87220 1.87528 Alpha virt. eigenvalues -- 1.88053 1.88755 1.89601 1.90129 1.91862 Alpha virt. eigenvalues -- 1.93656 1.94040 1.94606 1.94898 1.96343 Alpha virt. eigenvalues -- 1.97173 1.98816 1.98884 1.99561 2.00140 Alpha virt. eigenvalues -- 2.00931 2.01131 2.01651 2.02516 2.03777 Alpha virt. eigenvalues -- 2.03884 2.04126 2.04968 2.05386 2.06215 Alpha virt. eigenvalues -- 2.07508 2.07952 2.08626 2.09407 2.10445 Alpha virt. eigenvalues -- 2.11805 2.12778 2.13530 2.14136 2.15593 Alpha virt. eigenvalues -- 2.17081 2.17515 2.18411 2.18814 2.19590 Alpha virt. eigenvalues -- 2.20853 2.21821 2.22378 2.24389 2.25123 Alpha virt. eigenvalues -- 2.26575 2.27057 2.28457 2.29957 2.31487 Alpha virt. eigenvalues -- 2.32450 2.33913 2.34338 2.35037 2.35263 Alpha virt. eigenvalues -- 2.36315 2.36992 2.37034 2.37699 2.39812 Alpha virt. eigenvalues -- 2.41042 2.42489 2.43009 2.44094 2.45037 Alpha virt. eigenvalues -- 2.45791 2.46734 2.47354 2.47955 2.48345 Alpha virt. eigenvalues -- 2.49531 2.51298 2.52210 2.52662 2.53880 Alpha virt. eigenvalues -- 2.54185 2.55374 2.56136 2.56436 2.56806 Alpha virt. eigenvalues -- 2.57433 2.60035 2.60514 2.60992 2.63471 Alpha virt. eigenvalues -- 2.64328 2.64674 2.66038 2.66599 2.66840 Alpha virt. eigenvalues -- 2.66891 2.68004 2.69191 2.69286 2.70150 Alpha virt. eigenvalues -- 2.70824 2.71367 2.72799 2.73884 2.74363 Alpha virt. eigenvalues -- 2.74903 2.75644 2.76679 2.77099 2.80621 Alpha virt. eigenvalues -- 2.81285 2.83580 2.84560 2.84901 2.86321 Alpha virt. eigenvalues -- 2.87725 2.90232 2.90833 2.91552 2.92689 Alpha virt. eigenvalues -- 2.93486 2.94368 2.96520 2.97691 2.99764 Alpha virt. eigenvalues -- 3.02142 3.03407 3.04613 3.09100 3.10535 Alpha virt. eigenvalues -- 3.12224 3.12499 3.13515 3.15620 3.16046 Alpha virt. eigenvalues -- 3.19445 3.22933 3.25763 3.26481 3.27192 Alpha virt. eigenvalues -- 3.32480 3.33810 3.34180 3.37577 3.43685 Alpha virt. eigenvalues -- 3.47541 3.47928 3.49917 3.52307 3.54580 Alpha virt. eigenvalues -- 3.56562 3.59279 3.59576 3.63603 3.66771 Alpha virt. eigenvalues -- 3.84031 3.91578 4.02532 4.07474 4.10861 Alpha virt. eigenvalues -- 4.11701 4.13405 4.16907 4.18912 4.21189 Alpha virt. eigenvalues -- 4.21717 4.23267 4.25142 4.27899 4.33813 Alpha virt. eigenvalues -- 4.36484 4.41832 4.42808 4.45416 4.48343 Alpha virt. eigenvalues -- 4.48881 4.49942 4.52303 4.59941 4.70405 Alpha virt. eigenvalues -- 4.75618 4.78439 4.83910 4.97901 5.18796 Alpha virt. eigenvalues -- 5.44098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326468 -0.000008 0.000000 0.012731 -0.000241 0.000000 2 F -0.000008 9.077949 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.094909 0.000015 0.000008 -0.000054 4 O 0.012731 -0.000000 0.000015 8.162805 0.286227 -0.000018 5 H -0.000241 0.000000 0.000008 0.286227 0.337353 0.000341 6 N 0.000000 0.000000 -0.000054 -0.000018 0.000341 6.708523 7 N 0.000016 -0.000000 -0.000024 -0.023348 0.063459 -0.064466 8 N -0.000006 0.000000 -0.004216 -0.004110 -0.007069 -0.076057 9 N -0.088205 0.000000 -0.000000 0.000072 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000007 0.000335 -0.000796 0.468846 12 C 0.000000 -0.000000 0.005406 -0.000261 0.001193 0.521155 13 C 0.000458 0.000000 0.000738 -0.044900 -0.008538 0.004840 14 C -0.000764 -0.000013 -0.002945 0.261338 -0.028905 -0.000302 15 C -0.001314 0.002943 -0.059634 -0.053064 -0.002156 -0.000060 16 C 0.001571 -0.043348 0.001498 0.001621 0.000583 -0.000000 17 C 0.000475 0.292054 0.000063 0.001007 -0.000011 0.000000 18 C -0.000001 -0.042671 0.002164 -0.000021 -0.000001 -0.000000 19 C -0.000028 0.004008 -0.039348 -0.000028 -0.000002 0.000001 20 C -0.000188 0.000036 0.268889 0.001189 0.000109 -0.000004 21 C -0.068522 0.000000 0.001851 -0.040706 0.006056 0.000002 22 C 0.318125 0.000001 -0.000003 -0.003559 0.000069 -0.000000 23 C 0.286064 0.000000 0.000000 0.000385 -0.000002 0.000000 24 C -0.065272 -0.000000 0.000000 0.000008 -0.000000 0.000000 25 C 0.003711 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000195 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000001 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 C 0.000015 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000156 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000006 -0.000046 -0.040074 33 H -0.000000 -0.000000 0.002379 0.000001 -0.000018 -0.029562 34 H 0.001992 -0.001219 -0.000010 0.006854 0.000390 0.000000 35 H -0.000001 0.000344 -0.000010 0.000000 -0.000000 0.000000 36 H 0.003956 0.000000 0.000630 0.001482 -0.000115 0.000000 37 H -0.027889 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000009 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000136 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000012 0.000000 0.010273 0.002867 -0.000064 0.000202 43 H 0.000072 -0.000000 0.000322 -0.000034 0.000213 -0.000165 7 8 9 10 11 12 1 S 0.000016 -0.000006 -0.088205 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000024 -0.004216 -0.000000 0.000000 0.000007 0.005406 4 O -0.023348 -0.004110 0.000072 0.000000 0.000335 -0.000261 5 H 0.063459 -0.007069 0.000002 0.000000 -0.000796 0.001193 6 N -0.064466 -0.076057 0.000000 0.000000 0.468846 0.521155 7 N 6.798769 0.265694 0.000000 0.000000 0.477034 -0.099958 8 N 0.265694 6.686875 0.000000 0.000000 -0.108437 0.400478 9 N 0.000000 0.000000 6.882384 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.649865 0.000000 0.000000 11 C 0.477034 -0.108437 0.000000 0.000000 4.640792 -0.118753 12 C -0.099958 0.400478 0.000000 0.000000 -0.118753 4.643188 13 C -0.053516 0.249036 -0.000036 0.000000 0.008114 -0.034875 14 C 0.001267 -0.046285 0.003105 -0.000000 0.000336 0.000658 15 C 0.000140 -0.001962 -0.000904 -0.000000 0.000010 0.000434 16 C 0.000019 0.000149 -0.000446 0.000000 0.000009 -0.000005 17 C -0.000002 -0.000002 -0.000014 0.000000 -0.000001 0.000001 18 C 0.000000 0.000001 -0.000003 0.000000 0.000000 -0.000000 19 C 0.000000 -0.000078 -0.000006 -0.000000 0.000000 -0.000040 20 C -0.000014 0.000223 0.000032 0.000000 -0.000002 0.000339 21 C 0.000174 0.003820 -0.048318 0.000000 0.000004 -0.000143 22 C 0.000001 -0.000058 0.469689 0.000000 -0.000000 -0.000000 23 C -0.000000 0.000000 -0.117085 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.428803 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.057622 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005382 -0.000106 -0.000000 0.000000 27 C -0.000000 0.000000 -0.000122 0.000058 -0.000000 -0.000000 28 C 0.000000 0.000000 -0.000005 -0.102631 0.000000 -0.000000 29 C 0.000000 0.000000 0.000729 0.000109 0.000000 0.000000 30 C 0.000000 0.000000 -0.012116 -0.000105 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.948092 0.000000 0.000000 32 H -0.046917 0.004954 -0.000000 0.000000 0.403024 0.005520 33 H 0.003140 -0.041378 -0.000000 0.000000 0.004917 0.392647 34 H -0.000021 0.000010 0.000071 0.000000 -0.000001 -0.000000 35 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000006 0.000115 -0.000435 -0.000000 0.000000 -0.000002 37 H -0.000000 -0.000000 0.004628 0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000006 -0.000001 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000540 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000523 0.000000 -0.000000 41 H 0.000000 0.000000 0.019131 -0.000001 0.000000 0.000000 42 H 0.003640 -0.033170 -0.000003 0.000000 -0.000235 -0.002705 43 H -0.000092 -0.041322 -0.000004 0.000000 0.000166 0.001445 13 14 15 16 17 18 1 S 0.000458 -0.000764 -0.001314 0.001571 0.000475 -0.000001 2 F 0.000000 -0.000013 0.002943 -0.043348 0.292054 -0.042671 3 F 0.000738 -0.002945 -0.059634 0.001498 0.000063 0.002164 4 O -0.044900 0.261338 -0.053064 0.001621 0.001007 -0.000021 5 H -0.008538 -0.028905 -0.002156 0.000583 -0.000011 -0.000001 6 N 0.004840 -0.000302 -0.000060 -0.000000 0.000000 -0.000000 7 N -0.053516 0.001267 0.000140 0.000019 -0.000002 0.000000 8 N 0.249036 -0.046285 -0.001962 0.000149 -0.000002 0.000001 9 N -0.000036 0.003105 -0.000904 -0.000446 -0.000014 -0.000003 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008114 0.000336 0.000010 0.000009 -0.000001 0.000000 12 C -0.034875 0.000658 0.000434 -0.000005 0.000001 -0.000000 13 C 4.917473 0.355154 -0.045170 0.002346 0.000002 -0.000016 14 C 0.355154 4.932122 0.137906 -0.017423 0.002974 0.000970 15 C -0.045170 0.137906 5.484072 0.342364 -0.023955 -0.003347 16 C 0.002346 -0.017423 0.342364 5.110022 0.555953 -0.084068 17 C 0.000002 0.002974 -0.023955 0.555953 4.563857 0.408897 18 C -0.000016 0.000970 -0.003347 -0.084068 0.408897 5.039601 19 C 0.000291 0.004974 -0.091642 -0.050064 -0.025605 0.510631 20 C -0.002622 -0.030027 0.394404 -0.029433 -0.022757 -0.060007 21 C -0.030332 0.223693 0.109940 -0.041879 -0.000674 -0.001819 22 C 0.000861 -0.015963 -0.029465 -0.002529 0.000424 0.000105 23 C 0.000002 0.000040 0.000096 -0.000188 -0.000012 -0.000000 24 C 0.000000 -0.000176 0.000027 0.000083 0.000001 -0.000000 25 C 0.000000 0.000000 0.000003 0.000001 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000125 0.000001 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000765 -0.000008 0.000083 -0.000001 -0.000000 0.000000 34 H 0.000209 -0.003478 -0.038222 0.369038 -0.026138 0.005192 35 H 0.000000 -0.000007 0.000158 0.003262 -0.043536 0.364148 36 H -0.004466 -0.026667 -0.020968 0.002413 0.000105 0.000045 37 H 0.000000 -0.000002 0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 41 H -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 42 H 0.376917 -0.024621 -0.001818 -0.000208 -0.000001 -0.000012 43 H 0.380902 -0.039776 0.005532 -0.000082 0.000000 0.000000 19 20 21 22 23 24 1 S -0.000028 -0.000188 -0.068522 0.318125 0.286064 -0.065272 2 F 0.004008 0.000036 0.000000 0.000001 0.000000 -0.000000 3 F -0.039348 0.268889 0.001851 -0.000003 0.000000 0.000000 4 O -0.000028 0.001189 -0.040706 -0.003559 0.000385 0.000008 5 H -0.000002 0.000109 0.006056 0.000069 -0.000002 -0.000000 6 N 0.000001 -0.000004 0.000002 -0.000000 0.000000 0.000000 7 N 0.000000 -0.000014 0.000174 0.000001 -0.000000 0.000000 8 N -0.000078 0.000223 0.003820 -0.000058 0.000000 -0.000000 9 N -0.000006 0.000032 -0.048318 0.469689 -0.117085 0.428803 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 -0.000002 0.000004 -0.000000 -0.000000 -0.000000 12 C -0.000040 0.000339 -0.000143 -0.000000 0.000000 -0.000000 13 C 0.000291 -0.002622 -0.030332 0.000861 0.000002 0.000000 14 C 0.004974 -0.030027 0.223693 -0.015963 0.000040 -0.000176 15 C -0.091642 0.394404 0.109940 -0.029465 0.000096 0.000027 16 C -0.050064 -0.029433 -0.041879 -0.002529 -0.000188 0.000083 17 C -0.025605 -0.022757 -0.000674 0.000424 -0.000012 0.000001 18 C 0.510631 -0.060007 -0.001819 0.000105 -0.000000 -0.000000 19 C 5.242651 0.603482 0.006314 -0.000193 0.000000 -0.000000 20 C 0.603482 4.564130 -0.012217 0.000867 0.000001 -0.000003 21 C 0.006314 -0.012217 5.300831 0.351943 0.004580 0.003773 22 C -0.000193 0.000867 0.351943 4.930695 -0.061888 -0.065213 23 C 0.000000 0.000001 0.004580 -0.061888 5.423501 0.531344 24 C -0.000000 -0.000003 0.003773 -0.065213 0.531344 4.683873 25 C -0.000000 0.000000 -0.000286 0.010988 -0.069896 0.324351 26 C 0.000000 0.000000 0.000002 -0.000067 -0.022323 -0.047449 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000083 0.006511 28 C -0.000000 -0.000000 0.000000 0.000000 0.000005 0.000672 29 C 0.000000 -0.000000 -0.000000 -0.000019 -0.000257 0.006592 30 C -0.000000 0.000000 -0.000015 -0.000066 0.013067 -0.038184 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000001 -0.000019 0.000004 0.000000 -0.000000 0.000000 34 H 0.000619 0.003614 -0.001277 0.001299 -0.000080 -0.000005 35 H -0.025190 0.003371 0.000107 -0.000006 0.000000 0.000000 36 H 0.000030 -0.008251 0.383604 -0.019491 0.000003 0.000474 37 H 0.000000 -0.000000 -0.000070 0.001834 0.358056 -0.003351 38 H 0.000000 -0.000000 0.000000 -0.000001 0.004776 -0.011935 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000005 -0.000178 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000178 41 H 0.000000 -0.000000 -0.000048 -0.000343 0.000651 -0.012402 42 H 0.000129 -0.000354 0.000318 0.000230 -0.000000 0.000000 43 H 0.000002 0.000101 -0.004146 -0.000038 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.003711 0.000195 -0.000001 -0.000001 0.000015 0.000156 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 -0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 N -0.057622 0.005382 -0.000122 -0.000005 0.000729 -0.012116 10 N 0.000015 -0.000106 0.000058 -0.102631 0.000109 -0.000105 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000286 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.010988 -0.000067 0.000002 0.000000 -0.000019 -0.000066 23 C -0.069896 -0.022323 0.000083 0.000005 -0.000257 0.013067 24 C 0.324351 -0.047449 0.006511 0.000672 0.006592 -0.038184 25 C 4.816054 0.541408 -0.022137 -0.023906 -0.025397 0.485688 26 C 0.541408 4.953238 0.507853 -0.036555 -0.049715 -0.069989 27 C -0.022137 0.507853 4.834126 0.538362 -0.027463 -0.049016 28 C -0.023906 -0.036555 0.538362 4.899865 0.535517 -0.033660 29 C -0.025397 -0.049715 -0.027463 0.535517 4.862048 0.482566 30 C 0.485688 -0.069989 -0.049016 -0.033660 0.482566 4.993934 31 C 0.001108 0.005040 -0.040596 0.218732 -0.040722 0.004620 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 -0.006808 0.002679 0.000118 -0.000000 0.000003 -0.000257 38 H -0.034160 0.371412 -0.033579 0.003500 0.000555 0.005023 39 H 0.002714 -0.028187 0.377488 -0.041009 0.004153 0.000626 40 H 0.003005 0.000578 0.004222 -0.041981 0.378084 -0.028562 41 H -0.041057 0.004951 0.000478 0.003713 -0.036012 0.374667 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 0.001992 -0.000001 0.003956 2 F -0.000000 -0.000000 -0.000000 -0.001219 0.000344 0.000000 3 F 0.000000 0.000000 0.002379 -0.000010 -0.000010 0.000630 4 O 0.000000 0.000006 0.000001 0.006854 0.000000 0.001482 5 H -0.000000 -0.000046 -0.000018 0.000390 -0.000000 -0.000115 6 N 0.000000 -0.040074 -0.029562 0.000000 0.000000 0.000000 7 N 0.000000 -0.046917 0.003140 -0.000021 -0.000000 0.000006 8 N 0.000000 0.004954 -0.041378 0.000010 0.000000 0.000115 9 N -0.000000 -0.000000 -0.000000 0.000071 -0.000001 -0.000435 10 N 0.948092 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.403024 0.004917 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005520 0.392647 -0.000000 -0.000000 -0.000002 13 C 0.000000 -0.000125 0.000765 0.000209 0.000000 -0.004466 14 C -0.000000 0.000001 -0.000008 -0.003478 -0.000007 -0.026667 15 C 0.000000 0.000000 0.000083 -0.038222 0.000158 -0.020968 16 C 0.000000 0.000000 -0.000001 0.369038 0.003262 0.002413 17 C 0.000000 -0.000000 -0.000000 -0.026138 -0.043536 0.000105 18 C -0.000000 -0.000000 0.000000 0.005192 0.364148 0.000045 19 C -0.000000 0.000000 -0.000001 0.000619 -0.025190 0.000030 20 C 0.000000 0.000000 -0.000019 0.003614 0.003371 -0.008251 21 C -0.000000 0.000000 0.000004 -0.001277 0.000107 0.383604 22 C 0.000000 0.000000 0.000000 0.001299 -0.000006 -0.019491 23 C -0.000000 -0.000000 -0.000000 -0.000080 0.000000 0.000003 24 C -0.000003 0.000000 0.000000 -0.000005 0.000000 0.000474 25 C 0.001108 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005040 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040596 0.000000 0.000000 0.000000 0.000000 -0.000000 28 C 0.218732 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040722 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004620 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C 4.684960 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.525255 -0.000117 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000117 0.493588 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.532202 -0.000098 -0.000128 35 H -0.000000 -0.000000 -0.000000 -0.000098 0.551960 -0.000002 36 H 0.000000 0.000000 -0.000001 -0.000128 -0.000002 0.506296 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000220 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.006028 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.006204 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 0.001504 -0.000012 0.000000 0.001652 43 H -0.000000 -0.000001 -0.000018 -0.000009 -0.000000 0.000657 37 38 39 40 41 42 1 S -0.027889 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 0.010273 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002867 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000064 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000202 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003640 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033170 9 N 0.004628 0.000006 0.000001 -0.000004 0.019131 -0.000003 10 N 0.000000 -0.000001 0.000540 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000235 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002705 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.376917 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024621 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001818 16 C -0.000001 0.000000 -0.000000 0.000000 0.000000 -0.000208 17 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000012 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000129 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000354 21 C -0.000070 0.000000 0.000000 -0.000000 -0.000048 0.000318 22 C 0.001834 -0.000001 -0.000000 0.000000 -0.000343 0.000230 23 C 0.358056 0.004776 0.000005 0.000001 0.000651 -0.000000 24 C -0.003351 -0.011935 -0.000178 -0.000178 -0.012402 0.000000 25 C -0.006808 -0.034160 0.002714 0.003005 -0.041057 0.000000 26 C 0.002679 0.371412 -0.028187 0.000578 0.004951 -0.000000 27 C 0.000118 -0.033579 0.377488 0.004222 0.000478 -0.000000 28 C -0.000000 0.003500 -0.041009 -0.041981 0.003713 0.000000 29 C 0.000003 0.000555 0.004153 0.378084 -0.036012 -0.000000 30 C -0.000257 0.005023 0.000626 -0.028562 0.374667 -0.000000 31 C 0.000000 -0.000220 -0.006028 -0.006204 -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 0.001504 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000097 0.001652 37 H 0.497434 0.001862 -0.000001 0.000000 -0.000011 0.000000 38 H 0.001862 0.573234 -0.004760 0.000015 -0.000138 0.000000 39 H -0.000001 -0.004760 0.556733 -0.000141 0.000014 0.000000 40 H 0.000000 0.000015 -0.000141 0.558976 -0.004755 -0.000000 41 H -0.000011 -0.000138 0.000014 -0.004755 0.560215 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.519522 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020432 43 1 S 0.000072 2 F -0.000000 3 F 0.000322 4 O -0.000034 5 H 0.000213 6 N -0.000165 7 N -0.000092 8 N -0.041322 9 N -0.000004 10 N 0.000000 11 C 0.000166 12 C 0.001445 13 C 0.380902 14 C -0.039776 15 C 0.005532 16 C -0.000082 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000101 21 C -0.004146 22 C -0.000038 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000018 34 H -0.000009 35 H -0.000000 36 H 0.000657 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020432 43 H 0.540026 Mulliken charges: 1 1 S 0.296302 2 F -0.290077 3 F -0.282908 4 O -0.568896 5 H 0.351960 6 N -0.493148 7 N -0.325000 8 N -0.247205 9 N -0.488705 10 N -0.496360 11 C 0.224630 12 C 0.284279 13 C -0.073512 14 C 0.312823 15 C -0.104433 16 C -0.121257 17 C 0.316896 18 C -0.139788 19 C -0.140907 20 C 0.325111 21 C -0.146569 22 C 0.111767 23 C -0.350928 24 C 0.257835 25 C 0.092245 26 C -0.138345 27 C -0.096386 28 C 0.079380 29 C -0.090787 30 C -0.128365 31 C 0.231422 32 H 0.148514 33 H 0.172097 34 H 0.149210 35 H 0.145503 36 H 0.178992 37 H 0.171773 38 H 0.124403 39 H 0.138031 40 H 0.136423 41 H 0.130911 42 H 0.166389 43 H 0.176680 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.296302 2 F -0.290077 3 F -0.282908 4 O -0.216936 6 N -0.493148 7 N -0.325000 8 N -0.247205 9 N -0.488705 10 N -0.496360 11 C 0.373144 12 C 0.456376 13 C 0.269558 14 C 0.312823 15 C -0.104433 16 C 0.027953 17 C 0.316896 18 C 0.005715 19 C -0.140907 20 C 0.325111 21 C 0.032424 22 C 0.111767 23 C -0.179154 24 C 0.257835 25 C 0.092245 26 C -0.013942 27 C 0.041645 28 C 0.079380 29 C 0.045636 30 C 0.002547 31 C 0.231422 Electronic spatial extent (au): = 100035.4974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2024 Y= -4.5993 Z= -3.0141 Tot= 6.3634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -157.6346 YY= -242.4849 ZZ= -300.3788 XY= 26.3751 XZ= 31.9706 YZ= -71.2838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.8648 YY= -8.9855 ZZ= -66.8793 XY= 26.3751 XZ= 31.9706 YZ= -71.2838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -962.5617 YYY= -4755.1040 ZZZ= -6361.4026 XYY= -149.5725 XXY= -1170.8283 XXZ= -1068.3579 XZZ= -125.4148 YZZ= -2978.9595 YYZ= -2107.0358 XYZ= 302.3248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7580.0349 YYYY= -70805.8471 ZZZZ= -118362.7696 XXXY= -6820.0230 XXXZ= -3859.3530 YYYX= -6268.1686 YYYZ= -37496.9327 ZZZX= -2288.7801 ZZZY= -59172.3837 XXYY= -10410.5608 XXZZ= -12063.7493 YYZZ= -39511.7234 XXYZ= -8034.9480 YYXZ= 1113.9365 ZZXY= -89.9736 N-N= 2.857399455979D+03 E-N=-9.820731615107D+03 KE= 1.741404039813D+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 -0.000431578 0.000916998 0.001240941 2 9 -0.002335645 -0.000963096 -0.000792177 3 9 -0.002188874 0.000585808 0.000704000 4 8 -0.000167989 -0.000483261 -0.002984054 5 1 -0.000858451 0.000822835 0.002438323 6 7 -0.000347496 -0.000736298 -0.001740348 7 7 0.000865188 0.001183478 -0.001158846 8 7 -0.000000641 0.000586211 -0.002676895 9 7 0.000033222 0.001163481 0.000090190 10 7 -0.003647741 0.005773434 0.013471315 11 6 -0.001469847 -0.003524166 -0.001014435 12 6 0.000146499 0.002173830 0.005340520 13 6 0.000939683 0.001170678 0.001451822 14 6 0.002006422 -0.001189937 0.001402635 15 6 -0.001756068 0.000963093 -0.001546369 16 6 0.000683271 0.000429975 0.000270592 17 6 0.002560567 0.001865539 0.001129924 18 6 -0.002003914 -0.002440093 0.000858198 19 6 0.000958289 0.004436028 -0.000659838 20 6 0.001900900 -0.004130927 -0.000264568 21 6 0.001359843 0.000023525 -0.000118885 22 6 0.000479695 0.000012615 -0.001933772 23 6 -0.000634916 -0.000899394 0.000987541 24 6 -0.000144252 -0.000954624 -0.000379551 25 6 -0.000072283 0.000077651 0.000115339 26 6 -0.000510772 -0.001460709 0.000115068 27 6 -0.000728792 -0.000857414 0.001047370 28 6 0.000275313 -0.000421852 -0.001015120 29 6 0.000512033 0.001979326 0.000386510 30 6 0.000072619 0.000415254 0.000065723 31 6 0.003829058 -0.005929375 -0.014055257 32 1 -0.000074332 -0.000131328 0.000186252 33 1 0.000326230 -0.000445701 0.000428543 34 1 0.000149302 0.000073674 0.000155852 35 1 -0.000002505 0.000029549 -0.000670013 36 1 0.000158708 -0.000491806 -0.000552266 37 1 0.000199262 -0.000039746 -0.000321091 38 1 0.000007041 0.000558253 0.000381617 39 1 0.000162493 -0.000259690 -0.000610082 40 1 0.000155476 -0.000215394 -0.000501859 41 1 -0.000152200 0.000282605 0.000691600 42 1 0.000191809 -0.000826925 0.000257531 43 1 -0.000444629 0.000877897 -0.000221984 ------------------------------------------------------------------- Cartesian Forces: Max 0.014055257 RMS 0.002295822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015103569 RMS 0.001231656 Search for a local minimum. Step number 1 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00998 0.01067 0.01106 0.01217 Eigenvalues --- 0.01432 0.01583 0.01632 0.01632 0.01640 Eigenvalues --- 0.01712 0.01802 0.01803 0.01935 0.01938 Eigenvalues --- 0.02023 0.02115 0.02123 0.02126 0.02173 Eigenvalues --- 0.02178 0.02182 0.02208 0.02209 0.02228 Eigenvalues --- 0.02235 0.02240 0.02268 0.02397 0.02480 Eigenvalues --- 0.02512 0.02545 0.02561 0.02591 0.02600 Eigenvalues --- 0.02753 0.02843 0.04523 0.04580 0.04612 Eigenvalues --- 0.05631 0.09021 0.09248 0.11203 0.12677 Eigenvalues --- 0.15105 0.15699 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17478 0.20097 0.20487 0.22000 Eigenvalues --- 0.22008 0.22653 0.22888 0.22967 0.23135 Eigenvalues --- 0.23665 0.23677 0.23976 0.24000 0.24500 Eigenvalues --- 0.24655 0.24755 0.24996 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.30376 0.30419 Eigenvalues --- 0.30704 0.32656 0.33240 0.33867 0.34354 Eigenvalues --- 0.34885 0.34995 0.35234 0.35250 0.35348 Eigenvalues --- 0.35435 0.35465 0.35477 0.35631 0.35795 Eigenvalues --- 0.35901 0.35973 0.35999 0.36702 0.37930 Eigenvalues --- 0.40349 0.42123 0.42716 0.45973 0.45994 Eigenvalues --- 0.47045 0.47670 0.47899 0.48365 0.48853 Eigenvalues --- 0.49783 0.50600 0.51417 0.52817 0.53777 Eigenvalues --- 0.54991 0.55483 0.57057 0.58798 0.59296 Eigenvalues --- 0.61961 0.64870 1.33541 RFO step: Lambda=-6.78342685D-04 EMin= 5.47411969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01665532 RMS(Int)= 0.00013210 Iteration 2 RMS(Cart)= 0.00019583 RMS(Int)= 0.00001180 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29660 -0.00002 0.00000 -0.00011 -0.00011 3.29649 R2 3.24376 -0.00067 0.00000 -0.00219 -0.00219 3.24156 R3 2.53348 0.00265 0.00000 0.00463 0.00463 2.53812 R4 2.56236 -0.00211 0.00000 -0.00391 -0.00391 2.55844 R5 1.85964 -0.00271 0.00000 -0.00535 -0.00535 1.85430 R6 2.61040 0.00002 0.00000 0.00004 0.00004 2.61045 R7 2.55500 0.00166 0.00000 0.00346 0.00346 2.55846 R8 2.48956 0.00390 0.00000 0.00650 0.00649 2.49606 R9 2.56177 0.00082 0.00000 0.00105 0.00105 2.56282 R10 2.49362 -0.00086 0.00000 -0.00140 -0.00140 2.49223 R11 2.53736 -0.00269 0.00000 -0.00497 -0.00497 2.53239 R12 2.74467 0.00070 0.00000 0.00184 0.00184 2.74652 R13 2.45291 0.00106 0.00000 0.00166 0.00166 2.45457 R14 2.60134 0.00167 0.00000 0.00349 0.00349 2.60482 R15 2.17597 0.01510 0.00000 0.01130 0.01130 2.18727 R16 2.04236 -0.00002 0.00000 -0.00006 -0.00006 2.04230 R17 2.04124 -0.00020 0.00000 -0.00056 -0.00056 2.04067 R18 2.86581 -0.00009 0.00000 -0.00028 -0.00028 2.86553 R19 2.05271 -0.00065 0.00000 -0.00185 -0.00185 2.05086 R20 2.06736 -0.00095 0.00000 -0.00275 -0.00275 2.06461 R21 2.93791 0.00165 0.00000 0.00648 0.00646 2.94438 R22 2.78352 -0.00088 0.00000 -0.00369 -0.00370 2.77981 R23 2.80795 -0.00104 0.00000 -0.00347 -0.00347 2.80448 R24 2.78903 -0.00067 0.00000 -0.00199 -0.00198 2.78705 R25 2.97505 0.00018 0.00000 0.00180 0.00183 2.97687 R26 2.53900 -0.00010 0.00000 -0.00038 -0.00039 2.53861 R27 2.04403 -0.00009 0.00000 -0.00024 -0.00024 2.04379 R28 2.74634 -0.00100 0.00000 -0.00259 -0.00259 2.74375 R29 2.53312 0.00209 0.00000 0.00393 0.00394 2.53706 R30 2.05682 -0.00017 0.00000 -0.00049 -0.00049 2.05634 R31 2.50450 0.00248 0.00000 0.00429 0.00430 2.50880 R32 2.79162 0.00007 0.00000 0.00020 0.00020 2.79181 R33 2.05114 -0.00049 0.00000 -0.00138 -0.00138 2.04976 R34 2.57961 -0.00021 0.00000 -0.00043 -0.00043 2.57918 R35 2.04084 -0.00021 0.00000 -0.00059 -0.00059 2.04025 R36 2.78597 0.00009 0.00000 0.00025 0.00025 2.78621 R37 2.64283 0.00079 0.00000 0.00172 0.00172 2.64455 R38 2.64176 0.00103 0.00000 0.00222 0.00222 2.64398 R39 2.61467 -0.00058 0.00000 -0.00119 -0.00119 2.61347 R40 2.04975 -0.00061 0.00000 -0.00172 -0.00172 2.04803 R41 2.64148 0.00079 0.00000 0.00173 0.00173 2.64321 R42 2.04907 -0.00034 0.00000 -0.00097 -0.00097 2.04810 R43 2.63994 0.00050 0.00000 0.00109 0.00109 2.64103 R44 2.71081 -0.00062 0.00000 -0.00154 -0.00154 2.70927 R45 2.61644 -0.00066 0.00000 -0.00138 -0.00138 2.61506 R46 2.04927 -0.00028 0.00000 -0.00078 -0.00078 2.04849 R47 2.04662 -0.00039 0.00000 -0.00108 -0.00108 2.04554 A1 1.55008 0.00144 0.00000 0.00511 0.00510 1.55519 A2 1.87201 -0.00010 0.00000 -0.00060 -0.00060 1.87141 A3 1.79485 0.00086 0.00000 0.00603 0.00603 1.80087 A4 1.79321 0.00170 0.00000 0.00560 0.00560 1.79881 A5 1.90474 0.00075 0.00000 0.00189 0.00188 1.90662 A6 2.09243 0.00016 0.00000 0.00119 0.00119 2.09363 A7 2.28587 -0.00090 0.00000 -0.00305 -0.00304 2.28283 A8 1.95623 -0.00031 0.00000 -0.00035 -0.00036 1.95588 A9 2.00251 -0.00210 0.00000 -0.00847 -0.00847 1.99404 A10 2.15567 0.00129 0.00000 0.00575 0.00575 2.16142 A11 2.12501 0.00081 0.00000 0.00272 0.00272 2.12773 A12 1.92942 -0.00121 0.00000 -0.00501 -0.00502 1.92440 A13 2.20869 0.00104 0.00000 0.00521 0.00521 2.21390 A14 2.14501 0.00018 0.00000 -0.00014 -0.00014 2.14487 A15 1.93584 -0.00129 0.00000 -0.00531 -0.00532 1.93052 A16 1.88597 0.00054 0.00000 0.00505 0.00505 1.89102 A17 1.89857 0.00044 0.00000 0.00061 0.00059 1.89917 A18 1.95796 0.00063 0.00000 0.00519 0.00520 1.96317 A19 1.87596 0.00012 0.00000 -0.00207 -0.00208 1.87388 A20 1.90879 -0.00044 0.00000 -0.00367 -0.00366 1.90513 A21 1.96701 0.00033 0.00000 0.00171 0.00170 1.96870 A22 2.01592 -0.00143 0.00000 -0.01126 -0.01124 2.00468 A23 1.99970 -0.00017 0.00000 0.00444 0.00445 2.00415 A24 2.13084 0.00114 0.00000 0.00653 0.00653 2.13737 A25 2.10702 -0.00003 0.00000 -0.00231 -0.00231 2.10471 A26 2.04038 -0.00019 0.00000 -0.00207 -0.00209 2.03829 A27 2.14737 0.00083 0.00000 0.00875 0.00874 2.15611 A28 1.93885 -0.00040 0.00000 -0.00162 -0.00163 1.93722 A29 2.08548 -0.00002 0.00000 -0.00399 -0.00401 2.08147 A30 2.10068 0.00046 0.00000 0.00174 0.00175 2.10243 A31 2.10407 0.00068 0.00000 0.00134 0.00135 2.10541 A32 2.08038 -0.00052 0.00000 -0.00181 -0.00181 2.07856 A33 2.09866 -0.00015 0.00000 0.00047 0.00047 2.09914 A34 2.11241 -0.00027 0.00000 -0.00043 -0.00043 2.11198 A35 2.07412 -0.00018 0.00000 -0.00001 -0.00002 2.07410 A36 2.08031 0.00046 0.00000 0.00118 0.00119 2.08150 A37 2.01144 0.00015 0.00000 0.00161 0.00158 2.01302 A38 2.06945 -0.00006 0.00000 0.00068 0.00063 2.07009 A39 2.18061 -0.00001 0.00000 0.00120 0.00115 2.18176 A40 2.16712 -0.00187 0.00000 -0.00655 -0.00652 2.16060 A41 2.05992 0.00086 0.00000 0.00416 0.00412 2.06404 A42 2.13004 -0.00185 0.00000 -0.00660 -0.00665 2.12339 A43 2.08042 0.00105 0.00000 0.00480 0.00478 2.08520 A44 2.18773 -0.00078 0.00000 -0.00012 -0.00010 2.18763 A45 2.03218 0.00017 0.00000 -0.00441 -0.00442 2.02776 A46 2.15947 -0.00156 0.00000 -0.00646 -0.00646 2.15301 A47 1.93429 0.00075 0.00000 0.00322 0.00323 1.93752 A48 1.93249 0.00059 0.00000 0.00373 0.00373 1.93622 A49 1.99077 -0.00099 0.00000 -0.00367 -0.00368 1.98709 A50 2.19675 0.00001 0.00000 -0.00009 -0.00009 2.19666 A51 2.09545 0.00099 0.00000 0.00382 0.00382 2.09927 A52 1.93653 -0.00084 0.00000 -0.00406 -0.00407 1.93246 A53 2.10270 0.00010 0.00000 0.00008 0.00008 2.10278 A54 2.24394 0.00073 0.00000 0.00400 0.00400 2.24794 A55 1.99105 0.00070 0.00000 0.00310 0.00309 1.99414 A56 2.07586 0.00051 0.00000 0.00188 0.00188 2.07774 A57 2.21627 -0.00121 0.00000 -0.00497 -0.00497 2.21131 A58 2.12376 -0.00097 0.00000 -0.00396 -0.00396 2.11980 A59 2.08711 0.00044 0.00000 0.00168 0.00168 2.08879 A60 2.07232 0.00053 0.00000 0.00227 0.00227 2.07459 A61 2.11004 -0.00036 0.00000 -0.00145 -0.00145 2.10858 A62 2.09871 0.00048 0.00000 0.00260 0.00260 2.10130 A63 2.07444 -0.00012 0.00000 -0.00114 -0.00114 2.07330 A64 2.09282 -0.00058 0.00000 -0.00244 -0.00244 2.09038 A65 2.10135 -0.00031 0.00000 -0.00254 -0.00254 2.09882 A66 2.08901 0.00090 0.00000 0.00498 0.00498 2.09399 A67 2.08855 0.00131 0.00000 0.00540 0.00540 2.09395 A68 2.09586 -0.00051 0.00000 -0.00211 -0.00211 2.09375 A69 2.09878 -0.00081 0.00000 -0.00329 -0.00330 2.09549 A70 2.09457 -0.00095 0.00000 -0.00417 -0.00416 2.09041 A71 2.08818 0.00098 0.00000 0.00524 0.00524 2.09342 A72 2.10043 -0.00003 0.00000 -0.00107 -0.00107 2.09936 A73 2.10808 0.00005 0.00000 0.00038 0.00038 2.10846 A74 2.07216 0.00065 0.00000 0.00399 0.00399 2.07615 A75 2.10294 -0.00070 0.00000 -0.00437 -0.00437 2.09857 A76 3.14071 0.00005 0.00000 0.00274 0.00274 3.14345 A77 3.14207 -0.00002 0.00000 -0.00090 -0.00090 3.14117 D1 0.01317 -0.00015 0.00000 -0.00772 -0.00773 0.00544 D2 3.13232 -0.00009 0.00000 -0.00469 -0.00470 3.12762 D3 -0.01219 0.00012 0.00000 0.00647 0.00647 -0.00572 D4 3.13437 0.00007 0.00000 0.00392 0.00393 3.13831 D5 -0.79884 -0.00019 0.00000 -0.00224 -0.00224 -0.80108 D6 1.76476 0.00029 0.00000 -0.00434 -0.00430 1.76046 D7 2.98584 -0.00036 0.00000 -0.00636 -0.00640 2.97944 D8 -0.00885 0.00002 0.00000 0.00011 0.00012 -0.00873 D9 3.13327 0.00005 0.00000 0.00241 0.00241 3.13567 D10 0.00998 -0.00010 0.00000 -0.00434 -0.00434 0.00564 D11 -3.11978 -0.00026 0.00000 -0.01004 -0.01007 -3.12985 D12 0.00248 -0.00014 0.00000 -0.00647 -0.00650 -0.00403 D13 3.12806 -0.00011 0.00000 -0.00456 -0.00458 3.12348 D14 0.00405 0.00008 0.00000 0.00397 0.00396 0.00801 D15 -3.13805 0.00005 0.00000 0.00172 0.00172 -3.13633 D16 -0.00826 0.00017 0.00000 0.00714 0.00713 -0.00114 D17 3.12201 0.00032 0.00000 0.01264 0.01263 3.13464 D18 -3.13148 0.00012 0.00000 0.00488 0.00486 -3.12661 D19 -0.00120 0.00028 0.00000 0.01038 0.01037 0.00916 D20 -0.90290 0.00037 0.00000 0.01872 0.01872 -0.88418 D21 -3.05575 0.00004 0.00000 0.01225 0.01225 -3.04350 D22 1.15683 0.00002 0.00000 0.01343 0.01344 1.17026 D23 2.21866 0.00042 0.00000 0.02118 0.02118 2.23984 D24 0.06581 0.00010 0.00000 0.01471 0.01471 0.08053 D25 -2.00479 0.00007 0.00000 0.01590 0.01590 -1.98889 D26 -0.01030 0.00014 0.00000 0.00675 0.00674 -0.00356 D27 -3.13088 0.00010 0.00000 0.00395 0.00394 -3.12694 D28 0.00055 -0.00004 0.00000 -0.00156 -0.00156 -0.00101 D29 -3.13920 -0.00005 0.00000 -0.00251 -0.00251 3.14147 D30 1.14356 -0.00030 0.00000 -0.00598 -0.00598 1.13758 D31 -1.37682 0.00017 0.00000 0.00310 0.00310 -1.37372 D32 -2.68525 -0.00017 0.00000 0.00132 0.00134 -2.68391 D33 -3.02876 -0.00008 0.00000 0.00033 0.00033 -3.02842 D34 0.73405 0.00039 0.00000 0.00942 0.00941 0.74345 D35 -0.57438 0.00005 0.00000 0.00764 0.00765 -0.56673 D36 -0.92986 -0.00017 0.00000 -0.00243 -0.00244 -0.93230 D37 2.83294 0.00030 0.00000 0.00665 0.00664 2.83958 D38 1.52451 -0.00003 0.00000 0.00488 0.00488 1.52940 D39 -0.05522 0.00045 0.00000 0.01452 0.01452 -0.04070 D40 -2.57233 0.00019 0.00000 0.00626 0.00624 -2.56609 D41 2.44923 0.00058 0.00000 0.00963 0.00964 2.45887 D42 -0.06788 0.00032 0.00000 0.00137 0.00136 -0.06652 D43 0.09698 0.00033 0.00000 0.00841 0.00841 0.10539 D44 2.65980 0.00050 0.00000 0.00783 0.00785 2.66764 D45 -2.34551 0.00001 0.00000 0.00202 0.00202 -2.34349 D46 0.21731 0.00018 0.00000 0.00145 0.00146 0.21877 D47 -2.88317 -0.00056 0.00000 -0.00736 -0.00735 -2.89052 D48 0.27179 -0.00057 0.00000 -0.00783 -0.00782 0.26397 D49 -0.29469 0.00009 0.00000 0.00362 0.00360 -0.29109 D50 2.86028 0.00008 0.00000 0.00315 0.00313 2.86341 D51 2.27417 0.00031 0.00000 -0.00197 -0.00196 2.27221 D52 -0.85405 0.00030 0.00000 -0.00244 -0.00243 -0.85648 D53 0.09797 0.00007 0.00000 -0.00701 -0.00702 0.09096 D54 3.07180 0.00027 0.00000 0.00768 0.00771 3.07951 D55 -2.45067 -0.00021 0.00000 -0.01445 -0.01448 -2.46514 D56 0.52316 -0.00001 0.00000 0.00024 0.00025 0.52341 D57 1.26934 -0.00025 0.00000 -0.00665 -0.00667 1.26267 D58 -2.04002 -0.00005 0.00000 0.00804 0.00806 -2.03196 D59 -0.19198 -0.00038 0.00000 -0.00477 -0.00477 -0.19674 D60 -2.55111 -0.00049 0.00000 -0.00759 -0.00759 -2.55870 D61 2.32350 -0.00044 0.00000 -0.01222 -0.01222 2.31128 D62 -0.03563 -0.00055 0.00000 -0.01504 -0.01504 -0.05068 D63 3.13934 -0.00024 0.00000 -0.00720 -0.00721 3.13213 D64 -0.19774 -0.00015 0.00000 -0.00283 -0.00283 -0.20057 D65 -0.01577 -0.00023 0.00000 -0.00675 -0.00675 -0.02251 D66 2.93034 -0.00015 0.00000 -0.00238 -0.00238 2.92797 D67 -2.82721 0.00009 0.00000 0.00372 0.00372 -2.82348 D68 0.52547 -0.00027 0.00000 -0.01319 -0.01320 0.51227 D69 0.50555 0.00002 0.00000 -0.00050 -0.00050 0.50505 D70 -2.42496 -0.00034 0.00000 -0.01741 -0.01743 -2.44238 D71 -0.28080 0.00016 0.00000 0.00425 0.00422 -0.27658 D72 2.63440 0.00054 0.00000 0.02232 0.02231 2.65672 D73 2.72176 0.00034 0.00000 0.01229 0.01224 2.73399 D74 -0.24506 -0.00015 0.00000 -0.00415 -0.00413 -0.24919 D75 -0.13723 0.00012 0.00000 0.00088 0.00089 -0.13634 D76 2.98069 0.00016 0.00000 0.00399 0.00400 2.98469 D77 1.19572 -0.00012 0.00000 0.00101 0.00100 1.19672 D78 -1.96954 -0.00008 0.00000 0.00412 0.00411 -1.96543 D79 -2.72765 0.00005 0.00000 0.00364 0.00364 -2.72401 D80 0.39027 0.00009 0.00000 0.00675 0.00675 0.39702 D81 0.00939 -0.00008 0.00000 -0.00430 -0.00430 0.00510 D82 -3.13421 -0.00007 0.00000 -0.00325 -0.00325 -3.13747 D83 -3.13768 -0.00003 0.00000 -0.00151 -0.00151 -3.13918 D84 0.00190 -0.00002 0.00000 -0.00046 -0.00046 0.00144 D85 -3.09607 -0.00003 0.00000 -0.00269 -0.00269 -3.09877 D86 0.04569 -0.00004 0.00000 -0.00277 -0.00277 0.04292 D87 0.04762 -0.00004 0.00000 -0.00379 -0.00378 0.04384 D88 -3.09380 -0.00004 0.00000 -0.00386 -0.00386 -3.09766 D89 -3.13964 0.00001 0.00000 0.00046 0.00046 -3.13918 D90 0.00532 -0.00001 0.00000 -0.00030 -0.00030 0.00502 D91 0.00178 0.00001 0.00000 0.00054 0.00054 0.00232 D92 -3.13644 -0.00000 0.00000 -0.00022 -0.00022 -3.13667 D93 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D94 -0.00081 -0.00002 0.00000 -0.00089 -0.00089 -0.00170 D95 -0.00136 -0.00000 0.00000 -0.00008 -0.00007 -0.00144 D96 3.14094 -0.00002 0.00000 -0.00096 -0.00097 3.13998 D97 -0.00109 -0.00001 0.00000 -0.00045 -0.00045 -0.00153 D98 -3.14108 -0.00001 0.00000 -0.00049 -0.00049 -3.14157 D99 3.13719 0.00001 0.00000 0.00031 0.00031 3.13750 D100 -0.00280 0.00001 0.00000 0.00027 0.00027 -0.00254 D101 -0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00017 D102 -3.14062 -0.00000 0.00000 -0.00017 -0.00017 -3.14079 D103 3.13994 -0.00000 0.00000 -0.00007 -0.00007 3.13987 D104 -0.00062 -0.00000 0.00000 -0.00013 -0.00013 -0.00075 D105 0.00048 0.00001 0.00000 0.00057 0.00057 0.00104 D106 3.14145 0.00001 0.00000 0.00057 0.00057 -3.14117 D107 3.14103 0.00001 0.00000 0.00063 0.00063 -3.14152 D108 -0.00118 0.00001 0.00000 0.00063 0.00063 -0.00055 D109 0.00025 -0.00001 0.00000 -0.00048 -0.00048 -0.00023 D110 3.14112 0.00001 0.00000 0.00043 0.00043 3.14155 D111 -3.14072 -0.00001 0.00000 -0.00048 -0.00048 -3.14120 D112 0.00015 0.00001 0.00000 0.00043 0.00043 0.00057 Item Value Threshold Converged? Maximum Force 0.015104 0.000002 NO RMS Force 0.001232 0.000001 NO Maximum Displacement 0.115823 0.000006 NO RMS Displacement 0.016676 0.000004 NO Predicted change in Energy=-3.416880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.652010 5.317696 7.276542 2 9 0 -1.147141 7.896647 3.750446 3 9 0 3.794599 9.735571 3.870296 4 8 0 3.126259 5.697383 4.869178 5 1 0 3.393931 5.436244 3.961978 6 7 0 5.384626 7.344046 0.992752 7 7 0 4.553330 5.965248 2.556996 8 7 0 5.025242 7.099129 3.132190 9 7 0 1.998347 7.562101 8.462023 10 7 0 -0.378853 9.335605 15.472031 11 6 0 4.786092 6.162666 1.273967 12 6 0 5.514893 7.906091 2.180943 13 6 0 4.927472 7.277834 4.571237 14 6 0 3.512583 7.011640 5.047274 15 6 0 2.367859 8.057424 4.893625 16 6 0 1.028608 7.533950 4.526423 17 6 0 0.064130 8.363603 4.095016 18 6 0 0.250667 9.797554 4.225723 19 6 0 1.525691 10.216575 4.191320 20 6 0 2.571169 9.414497 4.353090 21 6 0 3.004086 7.644106 6.274180 22 6 0 2.250806 6.954824 7.341919 23 6 0 1.028332 5.510998 8.862772 24 6 0 1.304536 6.758915 9.341535 25 6 0 0.937008 7.296425 10.664359 26 6 0 0.277550 6.509142 11.615003 27 6 0 -0.063495 7.027839 12.850844 28 6 0 0.254485 8.354652 13.158896 29 6 0 0.914762 9.150734 12.218954 30 6 0 1.250361 8.621777 10.985030 31 6 0 -0.096229 8.896311 14.439151 32 1 0 4.517284 5.430954 0.525412 33 1 0 5.942045 8.874297 2.396018 34 1 0 0.833805 6.474416 4.622026 35 1 0 -0.599461 10.408662 4.522265 36 1 0 3.605357 8.449522 6.682004 37 1 0 0.501869 4.702040 9.346584 38 1 0 0.026973 5.478050 11.394502 39 1 0 -0.574111 6.409965 13.580326 40 1 0 1.161311 10.178832 12.458360 41 1 0 1.761787 9.231583 10.251349 42 1 0 5.265641 8.279896 4.814800 43 1 0 5.578782 6.550556 5.061662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.188408 0.000000 3 F 5.975853 5.274164 0.000000 4 O 2.848328 4.934600 4.213242 0.000000 5 H 3.746289 5.169107 4.318930 0.981251 0.000000 6 N 7.584493 7.111555 4.065444 4.778954 4.052021 7 N 5.577732 6.135959 4.063959 2.730287 1.896846 8 N 5.632748 6.254326 3.001685 2.930555 2.472834 9 N 2.561770 5.674943 5.388363 4.202130 5.168881 10 N 9.350617 11.834544 12.336043 11.744913 12.724789 11 C 6.824027 6.659046 4.526548 3.987113 3.113069 12 C 6.898318 6.844423 3.026602 4.220257 3.710891 13 C 4.678617 6.160970 2.795566 2.414738 2.472731 14 C 3.361668 4.917116 2.980707 1.381389 1.916721 15 C 3.700924 3.699720 2.428779 2.479025 2.965025 16 C 3.586581 2.338284 3.595601 2.809021 3.211499 17 C 4.681988 1.343113 3.981105 4.133363 4.435618 18 C 5.598248 2.406908 3.562250 5.049205 5.382443 19 C 5.790817 3.566576 2.341446 4.841942 5.137556 20 C 5.116170 4.061143 1.353868 3.793601 4.081225 21 C 2.871415 4.864740 3.282955 2.403891 3.220701 22 C 1.744425 5.033066 4.708293 2.908956 3.877735 23 C 1.715361 6.046477 7.100991 4.514957 5.442374 24 C 2.542055 6.210107 6.707858 4.944442 5.920699 25 C 3.987969 7.246112 7.763669 6.397959 7.376901 26 C 4.704351 8.112100 9.097250 7.367513 8.332571 27 C 6.077860 9.205778 10.142334 8.697795 9.669484 28 C 6.765964 9.523300 10.035808 9.166657 10.146750 29 C 6.297868 8.805669 8.850740 8.416386 9.387299 30 C 4.983087 7.655915 7.637613 7.033827 8.004110 31 C 8.195473 10.786666 11.293520 10.592542 11.572573 32 H 7.334874 6.968945 5.499114 4.568833 3.615513 33 H 7.407653 7.283325 2.743503 4.913039 4.556898 34 H 3.008973 2.589698 4.468393 2.433149 2.840372 35 H 6.210725 2.684377 4.492870 6.016436 6.402035 36 H 3.738632 5.611233 3.097650 3.330186 4.064860 37 H 2.446821 6.651429 8.134386 5.284439 6.156059 38 H 4.429905 8.103070 9.430545 7.227277 8.159692 39 H 6.773947 9.958169 11.154818 9.491292 10.450173 40 H 7.121984 9.293282 8.993638 9.029955 9.983248 41 H 4.917320 7.246079 6.715964 6.581802 7.524938 42 H 5.281394 6.511797 2.274871 3.353995 3.509553 43 H 4.673882 6.983501 3.840180 2.603809 2.687856 6 7 8 9 10 6 N 0.000000 7 N 2.244771 0.000000 8 N 2.183194 1.356184 0.000000 9 N 8.203929 6.629270 6.146833 0.000000 10 N 15.710937 14.229683 13.655686 7.611610 0.000000 11 C 1.353878 1.318831 2.094552 7.835694 15.437916 12 C 1.320856 2.198384 1.340081 7.206691 14.609339 13 C 3.608176 2.433112 1.453394 4.878401 12.297106 14 C 4.478190 2.894750 2.441995 3.775769 11.367483 15 C 4.982630 3.822737 3.329064 3.621512 11.003675 16 C 5.612289 4.331643 4.255119 4.053411 11.181827 17 C 6.242693 5.317003 5.209468 4.842970 11.427052 18 C 6.544412 5.998677 5.592305 5.098811 11.273382 19 C 5.776992 5.469131 4.804902 5.050598 11.474225 20 C 4.847079 4.364886 3.588036 4.543438 11.503900 21 C 5.800904 4.363047 3.775470 2.409335 9.945145 22 C 7.091138 5.401515 5.043822 1.298905 8.870285 23 C 9.180119 7.238423 7.164986 2.304030 7.764670 24 C 9.310838 7.564030 7.246749 1.378413 6.859746 25 C 10.645354 8.976589 8.572407 2.459127 5.385486 26 C 11.815731 10.031231 9.738931 3.743146 4.826637 27 C 13.053595 11.331702 10.970531 4.878358 3.506545 28 C 13.242157 11.687156 11.174583 5.072456 2.591135 29 C 12.217668 10.804625 10.182063 4.220479 3.505728 30 C 10.889002 9.433902 8.845071 2.836893 4.826704 31 C 14.603251 13.091796 12.542196 6.472513 1.157453 32 H 2.151886 2.100977 3.136259 8.595152 16.205551 33 H 2.149776 3.227539 2.129248 7.353301 14.530956 34 H 5.885394 4.284678 4.491996 4.157499 11.286255 35 H 7.593328 7.082194 6.672526 5.511190 11.004432 36 H 6.062628 4.907745 4.054727 2.557042 9.691422 37 H 10.030355 8.006781 8.051437 3.346916 7.730893 38 H 11.848324 9.941166 9.791649 4.102318 5.627759 39 H 13.958011 12.165617 11.873974 5.843114 3.489419 40 H 12.543228 11.282601 10.554240 4.849600 3.487886 41 H 10.119752 8.812759 8.116645 2.458621 5.643464 42 H 3.936753 3.310992 2.069585 4.949007 12.105842 43 H 4.150103 2.769024 2.080914 5.040356 12.313639 11 12 13 14 15 11 C 0.000000 12 C 2.096017 0.000000 13 C 3.483616 2.540331 0.000000 14 C 4.071907 3.609036 1.516371 0.000000 15 C 4.747619 4.157568 2.695053 1.558097 0.000000 16 C 5.155344 5.076073 3.907524 2.591182 1.484067 17 C 5.924472 5.795154 5.005774 3.824451 2.457374 18 C 6.518846 5.955740 5.323614 4.367649 2.820753 19 C 5.964507 5.029283 4.511391 3.866782 2.421655 20 C 4.996127 3.957148 3.188272 2.672428 1.474843 21 C 5.511111 4.809093 2.594914 1.471014 1.575293 22 C 6.623838 6.180198 3.865947 2.619295 2.687670 23 C 8.493256 8.397175 6.061540 4.793898 4.902320 24 C 8.806952 8.385536 6.012544 4.835289 4.754018 25 C 10.211774 9.659041 7.283562 6.185979 5.993982 26 C 11.286453 10.880382 8.475098 7.338460 7.207183 27 C 12.581379 12.072138 9.670787 8.583956 8.383845 28 C 12.907045 12.181484 9.835864 8.844054 8.536357 29 C 11.987847 11.111796 8.837260 7.921956 7.547666 30 C 10.623247 9.808690 7.514257 6.554932 6.218723 31 C 14.304962 13.517725 11.190744 10.236350 9.894065 32 H 1.080738 3.140432 4.466310 4.894408 5.531696 33 H 3.154072 1.079879 2.882643 4.049807 4.436229 34 H 5.189149 5.470025 4.172070 2.765013 2.221036 35 H 7.588420 7.009278 6.352281 5.359506 3.804106 36 H 5.989216 4.919471 2.752485 2.179095 2.209851 37 H 9.255006 9.313580 7.001758 5.734346 5.879572 38 H 11.204604 10.995559 8.591336 7.401938 7.375250 39 H 13.425327 13.010008 10.591708 9.480298 9.318159 40 H 12.424141 11.390537 9.209042 8.395462 7.948669 41 H 9.957814 8.998566 6.789872 5.922485 5.518259 42 H 4.153328 2.671902 1.085270 2.176173 2.907378 43 H 3.889145 3.184352 1.092545 2.117070 3.550903 16 17 18 19 20 16 C 0.000000 17 C 1.343374 0.000000 18 C 2.412367 1.451929 0.000000 19 C 2.748792 2.361978 1.342552 0.000000 20 C 2.438441 2.730609 2.355352 1.327601 0.000000 21 C 2.639944 3.729581 4.051522 3.625128 2.648073 22 C 3.123488 4.160360 4.668228 4.592503 3.884034 23 C 4.785004 5.639019 6.362512 6.649232 6.160754 24 C 4.884887 5.624908 6.042806 6.207176 5.791465 25 C 6.143213 6.712455 6.941379 7.125591 6.854840 26 C 7.201547 7.748211 8.088005 8.391303 8.150899 27 C 8.410994 8.858051 9.064366 9.363808 9.211374 28 C 8.705884 9.065883 9.048954 9.246628 9.166925 29 C 7.861424 8.206188 8.046809 8.121093 8.042703 30 C 6.553331 6.996149 6.933258 6.983815 6.808493 31 C 10.068936 10.359084 10.258981 10.459051 10.445677 32 H 5.709776 6.416625 7.138874 6.729835 5.857226 33 H 5.520599 6.139811 6.049132 4.952676 3.935066 34 H 1.081527 2.106932 3.397110 3.829878 3.425615 35 H 3.303725 2.192068 1.088168 2.159327 3.327144 36 H 3.482016 4.386362 4.370863 3.694725 2.724805 37 H 5.615259 6.416980 7.228457 7.618074 7.171070 38 H 7.238820 7.849223 8.372548 8.751320 8.458725 39 H 9.263111 9.705419 9.983217 10.346636 10.201073 40 H 8.362335 8.628116 8.291620 8.275152 8.262404 41 H 6.016169 6.444833 6.237947 6.144095 5.956343 42 H 4.311849 5.251743 5.272595 4.257543 2.959843 43 H 4.685897 5.884975 6.295284 5.533962 4.213071 21 22 23 24 25 21 C 0.000000 22 C 1.477365 0.000000 23 C 3.892886 2.427359 0.000000 24 C 3.616725 2.220872 1.364844 0.000000 25 C 4.864911 3.589062 2.538071 1.474400 0.000000 26 C 6.102993 4.727749 3.022373 2.507138 1.399436 27 C 7.283017 5.975749 4.404272 3.776119 2.419475 28 C 7.447449 6.307300 5.209788 4.268633 2.794351 29 C 6.478853 5.512939 4.952225 3.761949 2.419860 30 C 5.120889 4.129392 3.772297 2.484807 1.399135 31 C 8.823078 7.723253 6.619742 5.702305 4.228033 32 H 6.343197 7.343288 9.038294 9.476775 10.913139 33 H 5.018477 6.463092 8.790635 8.615193 9.793137 34 H 2.967813 3.104272 4.353153 4.751452 6.098864 35 H 4.868011 5.291831 6.743651 6.338078 7.054933 36 H 1.084685 2.122361 4.475682 3.901928 4.930403 37 H 4.935232 3.486044 1.079653 2.207948 2.942229 38 H 6.306560 4.852806 2.722768 2.736321 2.160500 39 H 8.228388 6.869843 5.062735 4.649562 3.401787 40 H 6.932873 6.144851 5.893608 4.629357 3.402502 41 H 4.458841 3.726600 4.038422 2.674122 2.143752 42 H 2.765619 4.151069 6.481331 6.204439 7.343134 43 H 3.048788 4.054433 6.019610 6.052265 7.313863 26 27 28 29 30 26 C 0.000000 27 C 1.382990 0.000000 28 C 2.406251 1.398728 0.000000 29 C 2.783667 2.421354 1.397570 0.000000 30 C 2.409658 2.783544 2.405996 1.383832 0.000000 31 C 3.716732 2.452545 1.433683 2.452775 3.717475 32 H 11.921277 13.245748 13.650069 12.788818 11.413052 33 H 11.075655 12.197512 12.184331 11.038119 9.790137 34 H 7.015151 8.296075 8.760653 8.054970 6.728484 35 H 8.141397 9.004580 8.918497 7.944450 6.955727 36 H 6.258901 7.316847 7.292974 6.195871 4.908331 37 H 2.908893 4.243679 5.285499 5.311484 4.313825 38 H 1.083771 2.128605 3.382260 3.867363 3.398142 39 H 2.144215 1.083808 2.155453 3.403217 3.867347 40 H 3.867675 3.403373 2.154232 1.084015 2.145472 41 H 3.387357 3.865943 3.390398 2.143702 1.082454 42 H 8.617387 9.723442 9.733509 8.631917 7.369606 43 H 8.429178 9.629872 9.857388 8.929772 7.623088 31 32 33 34 35 31 C 0.000000 32 H 15.062713 0.000000 33 H 13.472130 4.169619 0.000000 34 H 10.154136 5.607056 6.067014 0.000000 35 H 10.044157 8.181289 7.047447 4.188376 0.000000 36 H 8.606665 6.917152 4.900022 3.978197 5.116952 37 H 6.624490 9.719463 9.762869 5.056971 7.553313 38 H 4.579254 11.760197 11.291381 6.892761 8.481215 39 H 2.673549 14.046763 13.176569 9.068491 9.901449 40 H 2.673911 13.274041 11.216415 8.673989 8.132328 41 H 4.593725 10.799602 8.905528 6.336592 6.307410 42 H 11.034389 5.203399 2.580958 4.789373 6.246330 43 H 11.209175 4.791436 3.554911 4.765909 7.303877 36 37 38 39 40 36 H 0.000000 37 H 5.547544 0.000000 38 H 6.621338 2.240912 0.000000 39 H 8.319531 4.690343 2.451039 0.000000 40 H 6.506164 6.333503 4.951350 4.298238 0.000000 41 H 4.092749 4.787771 4.290150 4.949751 2.475631 42 H 2.504349 7.485428 8.864900 10.697372 8.881187 43 H 3.182135 6.895840 8.489859 10.509305 9.348239 41 42 43 41 H 0.000000 42 H 6.537489 0.000000 43 H 6.977837 1.774716 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3174960 0.0636579 0.0615171 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2857.4113665521 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.017353 -0.008334 0.006535 Rot= 1.000000 0.000190 -0.000106 -0.000793 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1691 197. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3277 3184. Error on total polarization charges = 0.01023 SCF Done: E(RCAM-B3LYP) = -1754.11916614 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000475589 -0.000461744 -0.000034506 2 9 -0.000754740 -0.000442758 -0.000002772 3 9 -0.000288038 -0.001143211 0.000393875 4 8 0.000016604 0.000223432 0.001018582 5 1 0.000031998 0.000077604 -0.000283712 6 7 0.000547946 0.000396838 -0.001717163 7 7 -0.000567002 0.000157984 0.000744244 8 7 0.000276829 -0.000864857 -0.001401831 9 7 -0.000018362 0.000080651 0.000638050 10 7 -0.000058004 -0.000000415 0.000202380 11 6 0.000884889 0.001470033 0.001282304 12 6 -0.001119460 -0.000867585 0.000438161 13 6 -0.000729139 -0.000014177 -0.000156223 14 6 0.000273071 -0.001289011 0.000416054 15 6 -0.000463689 0.002434218 -0.001196356 16 6 0.000186125 -0.000600522 0.000058718 17 6 0.000912665 0.001362846 0.000432522 18 6 -0.000800874 -0.002152125 -0.000359094 19 6 0.000235311 0.003508511 -0.000143323 20 6 0.001056482 -0.002493152 0.000535822 21 6 0.000216533 -0.000901083 0.000424170 22 6 -0.000755452 -0.000284121 -0.000106084 23 6 -0.000092153 0.000325525 -0.000331586 24 6 0.000318406 0.000360746 -0.000134395 25 6 0.000116643 0.000332593 0.000010416 26 6 0.000045648 -0.000054094 -0.000246640 27 6 -0.000055521 0.000228195 0.000342923 28 6 -0.000053666 -0.000256621 -0.000004423 29 6 -0.000087450 0.000276030 0.000386646 30 6 -0.000037629 -0.000610675 -0.000296102 31 6 0.000083719 0.000089415 -0.000267143 32 1 0.000039905 0.000146146 0.000107756 33 1 0.000084292 -0.000028960 -0.000113128 34 1 -0.000005228 0.000105591 -0.000094401 35 1 0.000018711 0.000060254 -0.000121395 36 1 0.000043796 0.000090441 -0.000216086 37 1 0.000046617 -0.000020900 -0.000218282 38 1 -0.000002246 0.000075339 0.000033037 39 1 0.000028155 0.000040384 -0.000032295 40 1 -0.000016649 -0.000097042 -0.000021694 41 1 0.000017718 0.000040788 -0.000014774 42 1 -0.000188789 0.000520829 -0.000185448 43 1 0.000136440 0.000178660 0.000233194 ------------------------------------------------------------------- Cartesian Forces: Max 0.003508511 RMS 0.000687914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002143954 RMS 0.000482614 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= -2.75D-04 DEPred=-3.42D-04 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5657D-01 Trust test= 8.06D-01 RLast= 8.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00985 0.01063 0.01105 0.01216 Eigenvalues --- 0.01434 0.01582 0.01632 0.01633 0.01641 Eigenvalues --- 0.01719 0.01789 0.01803 0.01901 0.01937 Eigenvalues --- 0.02032 0.02115 0.02123 0.02123 0.02173 Eigenvalues --- 0.02178 0.02184 0.02208 0.02209 0.02229 Eigenvalues --- 0.02235 0.02240 0.02289 0.02397 0.02496 Eigenvalues --- 0.02516 0.02525 0.02546 0.02575 0.02595 Eigenvalues --- 0.02741 0.02842 0.04533 0.04562 0.05088 Eigenvalues --- 0.05634 0.09116 0.09209 0.11222 0.12632 Eigenvalues --- 0.14676 0.15743 0.15907 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16056 0.17661 0.19665 0.20476 0.21539 Eigenvalues --- 0.22027 0.22123 0.22742 0.22960 0.23305 Eigenvalues --- 0.23452 0.23829 0.23963 0.24208 0.24464 Eigenvalues --- 0.24587 0.24912 0.24970 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.30304 0.30381 0.30651 Eigenvalues --- 0.30860 0.32445 0.33270 0.34141 0.34702 Eigenvalues --- 0.34893 0.34997 0.35229 0.35314 0.35396 Eigenvalues --- 0.35458 0.35472 0.35581 0.35730 0.35810 Eigenvalues --- 0.35945 0.35975 0.35998 0.36422 0.37860 Eigenvalues --- 0.40356 0.42112 0.42737 0.45963 0.46122 Eigenvalues --- 0.47023 0.47087 0.48025 0.48518 0.48878 Eigenvalues --- 0.49907 0.50223 0.51708 0.51955 0.53609 Eigenvalues --- 0.55139 0.55249 0.56698 0.58664 0.60383 Eigenvalues --- 0.62220 0.64810 1.29432 RFO step: Lambda=-2.27307502D-04 EMin= 5.43047377D-03 Quartic linear search produced a step of -0.15700. Iteration 1 RMS(Cart)= 0.02315512 RMS(Int)= 0.00010417 Iteration 2 RMS(Cart)= 0.00025759 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29649 -0.00012 0.00002 -0.00033 -0.00031 3.29618 R2 3.24156 -0.00010 0.00034 -0.00134 -0.00100 3.24057 R3 2.53812 0.00084 -0.00073 0.00352 0.00279 2.54091 R4 2.55844 -0.00067 0.00061 -0.00298 -0.00237 2.55607 R5 1.85430 0.00025 0.00084 -0.00222 -0.00138 1.85292 R6 2.61045 -0.00040 -0.00001 -0.00066 -0.00067 2.60978 R7 2.55846 -0.00029 -0.00054 0.00130 0.00076 2.55921 R8 2.49606 -0.00020 -0.00102 0.00294 0.00193 2.49798 R9 2.56282 -0.00138 -0.00016 -0.00168 -0.00184 2.56097 R10 2.49223 0.00030 0.00022 -0.00027 -0.00006 2.49217 R11 2.53239 -0.00007 0.00078 -0.00258 -0.00180 2.53058 R12 2.74652 0.00061 -0.00029 0.00227 0.00198 2.74850 R13 2.45457 0.00031 -0.00026 0.00122 0.00096 2.45554 R14 2.60482 -0.00059 -0.00055 0.00071 0.00016 2.60499 R15 2.18727 0.00019 -0.00177 0.00569 0.00392 2.19119 R16 2.04230 -0.00018 0.00001 -0.00046 -0.00045 2.04185 R17 2.04067 -0.00001 0.00009 -0.00031 -0.00022 2.04045 R18 2.86553 -0.00016 0.00004 -0.00057 -0.00053 2.86500 R19 2.05086 0.00038 0.00029 0.00000 0.00029 2.05115 R20 2.06461 0.00007 0.00043 -0.00119 -0.00076 2.06385 R21 2.94438 -0.00057 -0.00101 0.00262 0.00160 2.94598 R22 2.77981 -0.00011 0.00058 -0.00249 -0.00189 2.77792 R23 2.80448 -0.00047 0.00055 -0.00324 -0.00269 2.80179 R24 2.78705 -0.00186 0.00031 -0.00566 -0.00534 2.78171 R25 2.97687 0.00078 -0.00029 0.00273 0.00244 2.97931 R26 2.53861 -0.00000 0.00006 -0.00024 -0.00018 2.53843 R27 2.04379 -0.00011 0.00004 -0.00037 -0.00034 2.04345 R28 2.74375 -0.00048 0.00041 -0.00207 -0.00167 2.74208 R29 2.53706 0.00145 -0.00062 0.00426 0.00364 2.54070 R30 2.05634 -0.00001 0.00008 -0.00027 -0.00019 2.05614 R31 2.50880 0.00177 -0.00068 0.00461 0.00393 2.51274 R32 2.79181 -0.00008 -0.00003 -0.00009 -0.00012 2.79169 R33 2.04976 0.00001 0.00022 -0.00066 -0.00044 2.04932 R34 2.57918 0.00025 0.00007 0.00017 0.00023 2.57942 R35 2.04025 -0.00011 0.00009 -0.00054 -0.00044 2.03981 R36 2.78621 0.00011 -0.00004 0.00039 0.00035 2.78656 R37 2.64455 0.00003 -0.00027 0.00090 0.00063 2.64518 R38 2.64398 -0.00036 -0.00035 0.00043 0.00008 2.64406 R39 2.61347 0.00032 0.00019 -0.00003 0.00015 2.61363 R40 2.04803 -0.00008 0.00027 -0.00103 -0.00076 2.04727 R41 2.64321 -0.00021 -0.00027 0.00048 0.00021 2.64342 R42 2.04810 -0.00006 0.00015 -0.00061 -0.00046 2.04764 R43 2.64103 -0.00007 -0.00017 0.00040 0.00023 2.64126 R44 2.70927 -0.00003 0.00024 -0.00082 -0.00058 2.70869 R45 2.61506 0.00037 0.00022 -0.00004 0.00018 2.61524 R46 2.04849 -0.00010 0.00012 -0.00062 -0.00050 2.04799 R47 2.04554 0.00004 0.00017 -0.00044 -0.00027 2.04528 A1 1.55519 -0.00047 -0.00080 0.00094 0.00013 1.55532 A2 1.87141 -0.00023 0.00009 -0.00153 -0.00144 1.86997 A3 1.80087 -0.00164 -0.00095 -0.00262 -0.00356 1.79731 A4 1.79881 -0.00091 -0.00088 -0.00065 -0.00154 1.79728 A5 1.90662 0.00024 -0.00030 0.00141 0.00111 1.90773 A6 2.09363 0.00065 -0.00019 0.00289 0.00271 2.09633 A7 2.28283 -0.00089 0.00048 -0.00435 -0.00387 2.27896 A8 1.95588 -0.00024 0.00006 -0.00102 -0.00097 1.95491 A9 1.99404 0.00145 0.00133 0.00128 0.00260 1.99664 A10 2.16142 -0.00075 -0.00090 -0.00002 -0.00093 2.16049 A11 2.12773 -0.00070 -0.00043 -0.00125 -0.00167 2.12606 A12 1.92440 0.00086 0.00079 0.00060 0.00138 1.92578 A13 2.21390 -0.00055 -0.00082 0.00039 -0.00044 2.21346 A14 2.14487 -0.00030 0.00002 -0.00094 -0.00093 2.14394 A15 1.93052 0.00113 0.00083 0.00183 0.00265 1.93317 A16 1.89102 -0.00070 -0.00079 -0.00412 -0.00491 1.88611 A17 1.89917 0.00006 -0.00009 0.00531 0.00520 1.90437 A18 1.96317 -0.00051 -0.00082 -0.00267 -0.00349 1.95968 A19 1.87388 -0.00014 0.00033 0.00177 0.00208 1.87596 A20 1.90513 0.00019 0.00058 -0.00179 -0.00121 1.90392 A21 1.96870 0.00103 -0.00027 0.00608 0.00581 1.97451 A22 2.00468 0.00066 0.00176 -0.00066 0.00110 2.00578 A23 2.00415 -0.00037 -0.00070 0.00041 -0.00030 2.00385 A24 2.13737 -0.00177 -0.00103 -0.00855 -0.00957 2.12779 A25 2.10471 -0.00045 0.00036 -0.00123 -0.00087 2.10384 A26 2.03829 0.00052 0.00033 0.00261 0.00293 2.04123 A27 2.15611 -0.00105 -0.00137 -0.00610 -0.00745 2.14865 A28 1.93722 0.00049 0.00026 0.00146 0.00170 1.93892 A29 2.08147 -0.00005 0.00063 -0.00085 -0.00023 2.08124 A30 2.10243 -0.00019 -0.00027 0.00301 0.00273 2.10516 A31 2.10541 -0.00046 -0.00021 -0.00184 -0.00205 2.10336 A32 2.07856 0.00028 0.00028 0.00062 0.00091 2.07947 A33 2.09914 0.00018 -0.00007 0.00123 0.00115 2.10029 A34 2.11198 -0.00046 0.00007 -0.00178 -0.00171 2.11027 A35 2.07410 -0.00001 0.00000 -0.00005 -0.00005 2.07405 A36 2.08150 0.00048 -0.00019 0.00233 0.00214 2.08364 A37 2.01302 0.00063 -0.00025 0.00418 0.00393 2.01695 A38 2.07009 -0.00025 -0.00010 -0.00110 -0.00119 2.06889 A39 2.18176 -0.00037 -0.00018 -0.00140 -0.00158 2.18018 A40 2.16060 -0.00214 0.00102 -0.00953 -0.00851 2.15210 A41 2.06404 -0.00191 -0.00065 -0.00469 -0.00533 2.05870 A42 2.12339 0.00073 0.00104 -0.00116 -0.00011 2.12328 A43 2.08520 0.00116 -0.00075 0.00605 0.00531 2.09050 A44 2.18763 0.00071 0.00002 0.00003 0.00004 2.18767 A45 2.02776 -0.00075 0.00069 -0.00206 -0.00136 2.02640 A46 2.15301 0.00100 0.00101 -0.00214 -0.00113 2.15188 A47 1.93752 -0.00098 -0.00051 -0.00134 -0.00185 1.93567 A48 1.93622 0.00012 -0.00059 0.00287 0.00228 1.93850 A49 1.98709 0.00045 0.00058 -0.00027 0.00029 1.98738 A50 2.19666 -0.00026 0.00001 -0.00099 -0.00097 2.19569 A51 2.09927 -0.00019 -0.00060 0.00117 0.00057 2.09984 A52 1.93246 0.00040 0.00064 -0.00063 -0.00001 1.93245 A53 2.10278 -0.00040 -0.00001 -0.00170 -0.00171 2.10106 A54 2.24794 -0.00000 -0.00063 0.00232 0.00169 2.24964 A55 1.99414 -0.00014 -0.00049 0.00092 0.00043 1.99457 A56 2.07774 -0.00007 -0.00029 0.00076 0.00047 2.07821 A57 2.21131 0.00021 0.00078 -0.00168 -0.00090 2.21040 A58 2.11980 0.00015 0.00062 -0.00142 -0.00079 2.11901 A59 2.08879 -0.00004 -0.00026 0.00069 0.00043 2.08922 A60 2.07459 -0.00011 -0.00036 0.00072 0.00036 2.07495 A61 2.10858 0.00006 0.00023 -0.00049 -0.00026 2.10833 A62 2.10130 -0.00001 -0.00041 0.00129 0.00088 2.10219 A63 2.07330 -0.00005 0.00018 -0.00080 -0.00062 2.07267 A64 2.09038 -0.00001 0.00038 -0.00122 -0.00084 2.08954 A65 2.09882 0.00001 0.00040 -0.00119 -0.00079 2.09803 A66 2.09399 -0.00001 -0.00078 0.00240 0.00162 2.09562 A67 2.09395 -0.00003 -0.00085 0.00256 0.00171 2.09566 A68 2.09375 0.00007 0.00033 -0.00079 -0.00046 2.09329 A69 2.09549 -0.00004 0.00052 -0.00177 -0.00125 2.09423 A70 2.09041 -0.00002 0.00065 -0.00212 -0.00147 2.08894 A71 2.09342 0.00001 -0.00082 0.00263 0.00180 2.09522 A72 2.09936 0.00001 0.00017 -0.00050 -0.00033 2.09903 A73 2.10846 0.00010 -0.00006 0.00055 0.00049 2.10895 A74 2.07615 -0.00003 -0.00063 0.00190 0.00128 2.07742 A75 2.09857 -0.00007 0.00069 -0.00245 -0.00176 2.09681 A76 3.14345 -0.00017 -0.00043 -0.00723 -0.00766 3.13579 A77 3.14117 0.00004 0.00014 0.00169 0.00183 3.14299 D1 0.00544 0.00025 0.00121 0.00795 0.00916 0.01460 D2 3.12762 0.00013 0.00074 0.00260 0.00335 3.13097 D3 -0.00572 -0.00023 -0.00102 -0.00749 -0.00850 -0.01422 D4 3.13831 -0.00008 -0.00062 -0.00245 -0.00308 3.13523 D5 -0.80108 0.00023 0.00035 0.00027 0.00063 -0.80045 D6 1.76046 -0.00052 0.00068 -0.00739 -0.00673 1.75373 D7 2.97944 0.00012 0.00100 -0.00632 -0.00532 2.97412 D8 -0.00873 0.00003 -0.00002 0.00130 0.00128 -0.00745 D9 3.13567 -0.00008 -0.00038 -0.00203 -0.00241 3.13326 D10 0.00564 0.00012 0.00068 0.00242 0.00310 0.00874 D11 -3.12985 -0.00009 0.00158 -0.00769 -0.00611 -3.13596 D12 -0.00403 0.00023 0.00102 0.00560 0.00662 0.00259 D13 3.12348 0.00014 0.00072 0.00248 0.00319 3.12667 D14 0.00801 -0.00016 -0.00062 -0.00429 -0.00491 0.00310 D15 -3.13633 -0.00005 -0.00027 -0.00103 -0.00130 -3.13763 D16 -0.00114 -0.00023 -0.00112 -0.00524 -0.00636 -0.00750 D17 3.13464 -0.00003 -0.00198 0.00440 0.00242 3.13706 D18 -3.12661 -0.00014 -0.00076 -0.00175 -0.00252 -3.12913 D19 0.00916 0.00006 -0.00163 0.00789 0.00626 0.01542 D20 -0.88418 -0.00024 -0.00294 0.00648 0.00353 -0.88065 D21 -3.04350 0.00014 -0.00192 0.01140 0.00947 -3.03403 D22 1.17026 0.00028 -0.00211 0.01290 0.01080 1.18107 D23 2.23984 -0.00034 -0.00333 0.00266 -0.00067 2.23917 D24 0.08053 0.00004 -0.00231 0.00758 0.00527 0.08580 D25 -1.98889 0.00018 -0.00250 0.00908 0.00660 -1.98230 D26 -0.00356 -0.00021 -0.00106 -0.00607 -0.00712 -0.01068 D27 -3.12694 -0.00009 -0.00062 -0.00102 -0.00164 -3.12858 D28 -0.00101 0.00003 0.00025 0.00009 0.00033 -0.00068 D29 3.14147 0.00006 0.00039 0.00209 0.00248 -3.13923 D30 1.13758 0.00046 0.00094 0.01676 0.01770 1.15528 D31 -1.37372 0.00025 -0.00049 0.02155 0.02107 -1.35266 D32 -2.68391 0.00066 -0.00021 0.02467 0.02447 -2.65944 D33 -3.02842 0.00001 -0.00005 0.01093 0.01087 -3.01755 D34 0.74345 -0.00020 -0.00148 0.01571 0.01424 0.75770 D35 -0.56673 0.00021 -0.00120 0.01884 0.01764 -0.54909 D36 -0.93230 -0.00016 0.00038 0.00827 0.00864 -0.92365 D37 2.83958 -0.00037 -0.00104 0.01306 0.01201 2.85160 D38 1.52940 0.00004 -0.00077 0.01618 0.01541 1.54481 D39 -0.04070 -0.00018 -0.00228 0.00414 0.00186 -0.03884 D40 -2.56609 -0.00030 -0.00098 0.00715 0.00617 -2.55993 D41 2.45887 0.00014 -0.00151 0.00137 -0.00013 2.45874 D42 -0.06652 0.00002 -0.00021 0.00438 0.00418 -0.06235 D43 0.10539 -0.00025 -0.00132 -0.00161 -0.00294 0.10245 D44 2.66764 -0.00009 -0.00123 0.00092 -0.00032 2.66732 D45 -2.34349 -0.00095 -0.00032 -0.01169 -0.01201 -2.35550 D46 0.21877 -0.00079 -0.00023 -0.00917 -0.00939 0.20938 D47 -2.89052 0.00033 0.00115 0.00589 0.00705 -2.88347 D48 0.26397 0.00027 0.00123 0.00526 0.00649 0.27046 D49 -0.29109 -0.00010 -0.00057 0.00056 0.00000 -0.29109 D50 2.86341 -0.00016 -0.00049 -0.00007 -0.00056 2.86284 D51 2.27221 0.00025 0.00031 0.00742 0.00773 2.27994 D52 -0.85648 0.00019 0.00038 0.00678 0.00716 -0.84932 D53 0.09096 0.00029 0.00110 -0.00365 -0.00253 0.08843 D54 3.07951 0.00029 -0.00121 -0.00232 -0.00352 3.07600 D55 -2.46514 0.00012 0.00227 -0.00134 0.00094 -2.46420 D56 0.52341 0.00013 -0.00004 -0.00001 -0.00004 0.52337 D57 1.26267 -0.00028 0.00105 -0.00682 -0.00578 1.25689 D58 -2.03196 -0.00028 -0.00127 -0.00549 -0.00676 -2.03872 D59 -0.19674 0.00025 0.00075 0.00194 0.00268 -0.19406 D60 -2.55870 0.00014 0.00119 0.00142 0.00261 -2.55609 D61 2.31128 0.00086 0.00192 0.00876 0.01068 2.32197 D62 -0.05068 0.00075 0.00236 0.00825 0.01061 -0.04006 D63 3.13213 0.00010 0.00113 0.00004 0.00117 3.13330 D64 -0.20057 0.00022 0.00044 0.00309 0.00354 -0.19703 D65 -0.02251 0.00015 0.00106 0.00068 0.00174 -0.02078 D66 2.92797 0.00028 0.00037 0.00373 0.00411 2.93208 D67 -2.82348 -0.00008 -0.00058 -0.00222 -0.00281 -2.82629 D68 0.51227 -0.00007 0.00207 -0.01087 -0.00880 0.50347 D69 0.50505 -0.00015 0.00008 -0.00501 -0.00494 0.50011 D70 -2.44238 -0.00014 0.00274 -0.01366 -0.01093 -2.45331 D71 -0.27658 0.00007 -0.00066 0.00498 0.00431 -0.27227 D72 2.65672 0.00008 -0.00350 0.01436 0.01084 2.66756 D73 2.73399 -0.00017 -0.00192 -0.00099 -0.00290 2.73110 D74 -0.24919 0.00006 0.00065 -0.00207 -0.00143 -0.25062 D75 -0.13634 -0.00003 -0.00014 0.01121 0.01108 -0.12527 D76 2.98469 -0.00015 -0.00063 0.00554 0.00491 2.98960 D77 1.19672 0.00038 -0.00016 0.01121 0.01105 1.20777 D78 -1.96543 0.00026 -0.00065 0.00553 0.00488 -1.96055 D79 -2.72401 0.00008 -0.00057 0.01013 0.00955 -2.71446 D80 0.39702 -0.00005 -0.00106 0.00445 0.00339 0.40041 D81 0.00510 0.00017 0.00067 0.00590 0.00657 0.01166 D82 -3.13747 0.00013 0.00051 0.00372 0.00423 -3.13324 D83 -3.13918 0.00001 0.00024 0.00032 0.00055 -3.13863 D84 0.00144 -0.00003 0.00007 -0.00186 -0.00179 -0.00035 D85 -3.09877 -0.00005 0.00042 -0.00525 -0.00483 -3.10359 D86 0.04292 -0.00005 0.00043 -0.00530 -0.00486 0.03806 D87 0.04384 -0.00001 0.00059 -0.00298 -0.00239 0.04145 D88 -3.09766 -0.00001 0.00061 -0.00303 -0.00242 -3.10009 D89 -3.13918 -0.00000 -0.00007 0.00008 0.00001 -3.13917 D90 0.00502 -0.00000 0.00005 -0.00031 -0.00026 0.00476 D91 0.00232 -0.00000 -0.00008 0.00013 0.00004 0.00237 D92 -3.13667 -0.00000 0.00004 -0.00026 -0.00023 -3.13689 D93 3.14007 -0.00000 -0.00000 -0.00007 -0.00007 3.14000 D94 -0.00170 0.00000 0.00014 -0.00036 -0.00022 -0.00193 D95 -0.00144 -0.00000 0.00001 -0.00011 -0.00010 -0.00154 D96 3.13998 0.00000 0.00015 -0.00041 -0.00026 3.13972 D97 -0.00153 0.00001 0.00007 0.00001 0.00008 -0.00146 D98 -3.14157 0.00000 0.00008 -0.00017 -0.00010 3.14152 D99 3.13750 0.00001 -0.00005 0.00039 0.00034 3.13784 D100 -0.00254 0.00000 -0.00004 0.00021 0.00017 -0.00237 D101 -0.00017 -0.00000 0.00002 -0.00016 -0.00014 -0.00031 D102 -3.14079 -0.00001 0.00003 -0.00036 -0.00033 -3.14112 D103 3.13987 0.00000 0.00001 0.00002 0.00003 3.13990 D104 -0.00075 -0.00000 0.00002 -0.00018 -0.00016 -0.00091 D105 0.00104 -0.00000 -0.00009 0.00017 0.00008 0.00113 D106 -3.14117 0.00000 -0.00009 0.00034 0.00025 -3.14092 D107 -3.14152 0.00000 -0.00010 0.00037 0.00027 -3.14125 D108 -0.00055 0.00001 -0.00010 0.00054 0.00044 -0.00011 D109 -0.00023 0.00001 0.00007 -0.00004 0.00004 -0.00019 D110 3.14155 0.00000 -0.00007 0.00027 0.00020 -3.14144 D111 -3.14120 0.00000 0.00008 -0.00020 -0.00013 -3.14133 D112 0.00057 -0.00000 -0.00007 0.00010 0.00003 0.00061 Item Value Threshold Converged? Maximum Force 0.002144 0.000002 NO RMS Force 0.000483 0.000001 NO Maximum Displacement 0.120995 0.000006 NO RMS Displacement 0.023160 0.000004 NO Predicted change in Energy=-1.244851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.670115 5.302674 7.295265 2 9 0 -1.141873 7.892307 3.762207 3 9 0 3.814775 9.684561 3.860113 4 8 0 3.129624 5.676433 4.882692 5 1 0 3.390133 5.414680 3.974371 6 7 0 5.361513 7.398131 0.987373 7 7 0 4.534168 5.989898 2.530502 8 7 0 5.013280 7.109878 3.124375 9 7 0 2.006372 7.555654 8.468381 10 7 0 -0.400258 9.346851 15.467283 11 6 0 4.763760 6.211840 1.250945 12 6 0 5.495593 7.936098 2.187361 13 6 0 4.927128 7.264131 4.568046 14 6 0 3.517510 6.990682 5.054600 15 6 0 2.374074 8.038836 4.898919 16 6 0 1.032191 7.521059 4.539077 17 6 0 0.074801 8.354589 4.099728 18 6 0 0.273038 9.787793 4.210019 19 6 0 1.551854 10.201145 4.172715 20 6 0 2.588029 9.385923 4.345374 21 6 0 3.013552 7.627365 6.279998 22 6 0 2.260057 6.943203 7.350783 23 6 0 1.034763 5.505913 8.875036 24 6 0 1.310608 6.755709 9.349438 25 6 0 0.937868 7.298394 10.668891 26 6 0 0.271020 6.514931 11.618023 27 6 0 -0.075132 7.037778 12.850783 28 6 0 0.245368 8.364741 13.156070 29 6 0 0.912960 9.157551 12.218351 30 6 0 1.253354 8.623725 10.987736 31 6 0 -0.110665 8.911135 14.432494 32 1 0 4.489708 5.494982 0.490362 33 1 0 5.928163 8.897464 2.420903 34 1 0 0.829510 6.464237 4.645671 35 1 0 -0.574561 10.409752 4.490424 36 1 0 3.617624 8.433229 6.682139 37 1 0 0.507064 4.698348 9.359305 38 1 0 0.018312 5.484377 11.399426 39 1 0 -0.591289 6.422716 13.578376 40 1 0 1.161621 10.185376 12.455537 41 1 0 1.770510 9.231041 10.256217 42 1 0 5.262619 8.265128 4.820230 43 1 0 5.586137 6.535738 5.045460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205379 0.000000 3 F 5.966638 5.271634 0.000000 4 O 2.844358 4.940776 4.192874 0.000000 5 H 3.741569 5.169403 4.292465 0.980523 0.000000 6 N 7.603082 7.087873 3.984068 4.808231 4.091769 7 N 5.601610 6.111767 3.991983 2.757499 1.929883 8 N 5.642611 6.237382 2.933721 2.948662 2.496156 9 N 2.562263 5.672112 5.388757 4.201230 5.166690 10 N 9.350064 11.818396 12.353418 11.745876 12.724624 11 C 6.850622 6.633770 4.446136 4.018289 3.152676 12 C 6.903614 6.821878 2.946247 4.238952 3.739508 13 C 4.679013 6.154409 2.756261 2.418845 2.476948 14 C 3.358991 4.918644 2.961782 1.381035 1.914915 15 C 3.704674 3.698036 2.421394 2.480336 2.961985 16 C 3.595101 2.338356 3.589499 2.814239 3.211793 17 C 4.697942 1.344589 3.976638 4.137329 4.432855 18 C 5.620219 2.407359 3.560477 5.051322 5.375493 19 C 5.810277 3.571473 2.342091 4.844218 5.131165 20 C 5.120287 4.059944 1.352615 3.787130 4.068388 21 C 2.870501 4.865904 3.275645 2.402514 3.217716 22 C 1.744262 5.035057 4.702868 2.907289 3.874740 23 C 1.714834 6.047614 7.094999 4.511799 5.438070 24 C 2.541689 6.206743 6.706841 4.942214 5.917273 25 C 3.987535 7.237425 7.767228 6.396456 7.374183 26 C 4.702475 8.099831 9.098897 7.364739 8.328555 27 C 6.076204 9.190776 10.147364 8.695643 9.666085 28 C 6.764259 9.507486 10.044770 9.164864 10.143766 29 C 6.298423 8.793722 8.863318 8.416869 9.386621 30 C 4.983714 7.647244 7.647827 7.034094 8.003191 31 C 8.193425 10.768307 11.304093 10.590633 11.569491 32 H 7.368432 6.940234 5.418795 4.601664 3.654290 33 H 7.403573 7.266006 2.675305 4.926182 4.580900 34 H 3.012673 2.589641 4.460874 2.442814 2.847631 35 H 6.244033 2.681357 4.493269 6.023220 6.398113 36 H 3.737524 5.609938 3.093304 3.328075 4.061452 37 H 2.445028 6.651907 8.126770 5.279634 6.150019 38 H 4.427822 8.091431 9.428463 7.223916 8.155088 39 H 6.770962 9.940825 11.157852 9.487732 10.445322 40 H 7.122342 9.281069 9.009514 9.030592 9.982784 41 H 4.920303 7.241985 6.730144 6.584619 7.526577 42 H 5.273331 6.501994 2.243405 3.354835 3.513792 43 H 4.681591 6.982344 3.802348 2.607557 2.688203 6 7 8 9 10 6 N 0.000000 7 N 2.246969 0.000000 8 N 2.184292 1.355209 0.000000 9 N 8.200443 6.640764 6.148058 0.000000 10 N 15.705518 14.247035 13.662277 7.614781 0.000000 11 C 1.354277 1.318801 2.092480 7.842219 15.446671 12 C 1.321876 2.197677 1.339127 7.195180 14.598206 13 C 3.609414 2.435093 1.454442 4.881435 12.309026 14 C 4.484272 2.899350 2.444852 3.775796 11.372090 15 C 4.963415 3.804412 3.313213 3.620736 11.004460 16 C 5.601138 4.317716 4.244941 4.048414 11.171889 17 C 6.208936 5.285848 5.185479 4.842974 11.420664 18 C 6.479854 5.949959 5.551554 5.110826 11.285999 19 C 5.702349 5.415317 4.757775 5.065368 11.493817 20 C 4.787452 4.314418 3.543030 4.548340 11.516434 21 C 5.794596 4.364893 3.771559 2.410099 9.950726 22 C 7.093587 5.414377 5.046835 1.299414 8.873126 23 C 9.193284 7.261762 7.174357 2.304524 7.763364 24 C 9.313789 7.581272 7.251664 1.378500 6.860693 25 C 10.644734 8.993270 8.576960 2.459700 5.386216 26 C 11.819640 10.051524 9.746028 3.743634 4.825680 27 C 13.054787 11.351295 10.977256 4.879171 3.504796 28 C 13.235802 11.701982 11.177771 5.072493 2.592890 29 C 12.207376 10.816727 10.183613 4.221836 3.509407 30 C 10.880547 9.445929 8.846537 2.838126 4.829461 31 C 14.594697 13.105934 12.544836 6.472235 1.159526 32 H 2.151521 2.099783 3.133695 8.605935 16.219027 33 H 2.150372 3.226326 2.127756 7.331636 14.507201 34 H 5.898674 4.292252 4.498347 4.146000 11.266281 35 H 7.521848 7.033883 6.631684 5.534550 11.029578 36 H 6.045075 4.903673 4.044354 2.560650 9.703444 37 H 10.047077 8.032323 8.061998 3.347517 7.729115 38 H 11.858461 9.965255 9.801450 4.102876 5.625066 39 H 13.961398 12.186597 11.881478 5.843239 3.486407 40 H 12.527035 11.290812 10.552940 4.850408 3.494739 41 H 10.107736 8.822102 8.116530 2.461485 5.646313 42 H 3.930936 3.309104 2.067050 4.941204 12.107768 43 H 4.154786 2.780215 2.085274 5.056810 12.343163 11 12 13 14 15 11 C 0.000000 12 C 2.094163 0.000000 13 C 3.483843 2.538180 0.000000 14 C 4.077685 3.609388 1.516090 0.000000 15 C 4.728237 4.136059 2.688443 1.558946 0.000000 16 C 5.143002 5.062093 3.903509 2.593044 1.482642 17 C 5.890100 5.763443 4.995347 3.824169 2.454600 18 C 6.458339 5.898729 5.306374 4.366206 2.819182 19 C 5.896408 4.962373 4.491637 3.866342 2.424664 20 C 4.938026 3.900377 3.165906 2.665355 1.472016 21 C 5.509837 4.796407 2.593162 1.470013 1.576585 22 C 6.634112 6.173773 3.867801 2.618378 2.687945 23 C 8.516484 8.398203 6.065641 4.792109 4.900914 24 C 8.820750 8.378710 6.016595 4.834384 4.752315 25 C 10.223294 9.649657 7.289422 6.186235 5.991954 26 C 11.302782 10.874433 8.481911 7.337886 7.203574 27 C 12.595765 12.064350 9.678718 8.584275 8.380506 28 C 12.914443 12.168040 9.842986 8.844703 8.533355 29 C 11.991241 11.095640 8.844532 7.924540 7.547215 30 C 10.627569 9.793673 7.520473 6.557083 6.218665 31 C 14.310816 13.502745 11.198183 10.237026 9.890596 32 H 1.080499 3.138576 4.466401 4.900465 5.512030 33 H 3.152335 1.079761 2.877511 4.047644 4.416939 34 H 5.202517 5.475582 4.175683 2.769425 2.220174 35 H 7.524251 6.947650 6.337944 5.362219 3.805596 36 H 5.978801 4.896626 2.747904 2.177120 2.209488 37 H 9.282005 9.316933 7.005453 5.731324 5.877043 38 H 11.226760 10.994257 8.598357 7.400687 7.370988 39 H 13.441970 13.003680 10.599384 9.479429 9.313334 40 H 12.422048 11.370049 9.215488 8.398224 7.948594 41 H 9.958415 8.981067 6.796194 5.926891 5.521438 42 H 4.147849 2.663558 1.085424 2.173602 2.898464 43 H 3.896095 3.184013 1.092142 2.118082 3.549384 16 17 18 19 20 16 C 0.000000 17 C 1.343278 0.000000 18 C 2.413022 1.451047 0.000000 19 C 2.754475 2.365752 1.344478 0.000000 20 C 2.436364 2.727693 2.353509 1.329683 0.000000 21 C 2.639677 3.730776 4.057423 3.633393 2.648842 22 C 3.122060 4.163737 4.680207 4.606067 3.886763 23 C 4.781355 5.642698 6.377861 6.665164 6.163193 24 C 4.878816 5.625219 6.056709 6.223158 5.795730 25 C 6.134581 6.709271 6.953857 7.141655 6.860588 26 C 7.190490 7.742583 8.098775 8.406029 8.154910 27 C 8.399058 8.850844 9.074504 9.378851 9.216735 28 C 8.693874 9.057953 9.058570 9.261747 9.173834 29 C 7.852615 8.201176 8.058541 8.138152 8.052439 30 C 6.545989 6.993287 6.946476 7.001561 6.817864 31 C 10.055751 10.349405 10.267170 10.473355 10.452673 32 H 5.696623 6.379364 7.074205 6.658730 5.798011 33 H 5.509237 6.113511 5.997838 4.890860 3.885701 34 H 1.081348 2.107384 3.397864 3.835355 3.423276 35 H 3.305838 2.190436 1.088064 2.160115 3.327348 36 H 3.479832 4.384817 4.374069 3.700019 2.725465 37 H 5.610531 6.420132 7.243782 7.633681 7.172397 38 H 7.227752 7.843908 8.382831 8.764987 8.460801 39 H 9.249376 9.696420 9.991843 10.360311 10.204753 40 H 8.353782 8.622789 8.302784 8.292025 8.273361 41 H 6.012889 6.445615 6.253712 6.164244 5.969120 42 H 4.304556 5.238376 5.252312 4.235234 2.938554 43 H 4.686758 5.880259 6.285129 5.520174 4.195512 21 22 23 24 25 21 C 0.000000 22 C 1.477300 0.000000 23 C 3.892350 2.427034 0.000000 24 C 3.616804 2.220637 1.364968 0.000000 25 C 4.866114 3.589454 2.537774 1.474584 0.000000 26 C 6.103565 4.727475 3.020828 2.507029 1.399769 27 C 7.284422 5.975956 4.402845 3.776143 2.419658 28 C 7.448956 6.307226 5.208003 4.267806 2.793334 29 C 6.482129 5.514637 4.952480 3.762663 2.420312 30 C 5.123849 4.130984 3.772537 2.485313 1.399176 31 C 8.824511 7.722934 6.617620 5.701170 4.226709 32 H 6.343972 7.357586 9.068601 9.496280 10.930248 33 H 5.000072 6.448089 8.780878 8.597297 9.771866 34 H 2.965456 3.097339 4.341434 4.737282 6.081672 35 H 4.880452 5.313537 6.772178 6.365211 7.081062 36 H 1.084453 2.123735 4.477627 3.905238 4.935902 37 H 4.933940 3.485186 1.079418 2.208736 2.942932 38 H 6.306537 4.852330 2.721430 2.736560 2.161001 39 H 8.228754 6.869061 5.060235 4.648872 3.401505 40 H 6.936163 6.146280 5.893510 4.629543 3.402475 41 H 4.463995 3.730335 4.040491 2.676009 2.144461 42 H 2.756078 4.143255 6.475298 6.197617 7.337907 43 H 3.055147 4.067352 6.036654 6.070647 7.335599 26 27 28 29 30 26 C 0.000000 27 C 1.383072 0.000000 28 C 2.405835 1.398839 0.000000 29 C 2.784946 2.422754 1.397693 0.000000 30 C 2.410239 2.784071 2.405157 1.383926 0.000000 31 C 3.716009 2.452048 1.433375 2.451726 3.716116 32 H 11.944140 13.266424 13.662727 12.796611 11.421816 33 H 11.057430 12.177043 12.158197 11.009536 9.763165 34 H 6.994868 8.274733 8.739567 8.037810 6.713033 35 H 8.166230 9.028580 8.941353 7.968788 6.981850 36 H 6.264390 7.323654 7.299903 6.203990 4.915712 37 H 2.908178 4.242912 5.284539 5.312569 4.314779 38 H 1.083369 2.127963 3.381398 3.868235 3.398576 39 H 2.143610 1.083564 2.156339 3.404667 3.867630 40 H 3.868690 3.404872 2.155221 1.083750 2.145137 41 H 3.388250 3.866338 3.389053 2.142606 1.082314 42 H 8.613318 9.720482 9.729797 8.628333 7.364844 43 H 8.452780 9.655313 9.881855 8.953370 7.644824 31 32 33 34 35 31 C 0.000000 32 H 15.073705 0.000000 33 H 13.444179 4.168097 0.000000 34 H 10.131789 5.621663 6.071775 0.000000 35 H 10.065080 8.111861 6.989660 4.190776 0.000000 36 H 8.613741 6.908830 4.869521 3.974634 5.126858 37 H 6.623172 9.754703 9.755117 5.043876 7.582616 38 H 4.578079 11.789876 11.277826 6.872509 8.505594 39 H 2.674462 14.070300 13.157387 9.045088 9.924093 40 H 2.674091 13.275593 11.183582 8.657435 8.155226 41 H 4.591563 10.803893 8.876345 6.326050 6.335068 42 H 11.031098 5.197967 2.568962 4.788124 6.227428 43 H 11.234432 4.799401 3.547257 4.773934 7.298647 36 37 38 39 40 36 H 0.000000 37 H 5.549066 0.000000 38 H 6.625977 2.240271 0.000000 39 H 8.325575 4.688324 2.449473 0.000000 40 H 6.514145 6.334238 4.951961 4.300125 0.000000 41 H 4.101508 4.790204 4.291225 4.949901 2.473562 42 H 2.490175 7.479333 8.861216 10.694290 8.877130 43 H 3.186571 6.912470 8.513455 10.534895 9.370455 41 42 43 41 H 0.000000 42 H 6.532822 0.000000 43 H 6.998260 1.773748 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198904 0.0636037 0.0615147 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.1082049385 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-108383.chk" B after Tr= 0.021824 -0.019123 0.012810 Rot= 1.000000 0.000387 -0.000026 -0.000696 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36206028. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2848 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2473. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2268 210. Error on total polarization charges = 0.01024 SCF Done: E(RCAM-B3LYP) = -1754.11921044 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 -0.000232196 -0.000133700 -0.000535763 2 9 0.000162529 0.000095138 0.000224506 3 9 -0.000129003 0.000895994 0.000165116 4 8 0.000942986 0.000036508 -0.000089757 5 1 -0.000301464 0.000130897 -0.000437948 6 7 0.000084846 0.000264218 0.000192439 7 7 -0.000144204 -0.000587037 0.001118467 8 7 -0.000289004 -0.000756964 0.000200173 9 7 -0.000418231 -0.000235856 0.000078779 10 7 0.001264680 -0.001600300 -0.004408209 11 6 0.000093818 0.000989008 0.000519046 12 6 0.000577850 -0.000747485 -0.000879387 13 6 -0.000416228 0.000331001 -0.000577660 14 6 -0.000076235 -0.000831887 -0.000008900 15 6 -0.000430647 0.001132714 -0.000699030 16 6 0.000208245 -0.000551123 0.000124847 17 6 -0.000081902 0.000733780 -0.000040490 18 6 -0.000003592 -0.001487166 -0.000264393 19 6 0.000347034 0.001673921 -0.000042870 20 6 -0.000780981 -0.000982893 0.000457654 21 6 0.000361940 -0.000397983 0.000407622 22 6 -0.000140175 -0.000305947 0.000510795 23 6 0.000650272 0.000195068 -0.000160692 24 6 -0.000024833 0.000571812 -0.000066656 25 6 0.000048599 0.000186353 -0.000003250 26 6 0.000195316 0.000473088 -0.000164744 27 6 0.000181491 0.000384270 -0.000134577 28 6 -0.000016680 0.000317991 0.000179108 29 6 -0.000210633 -0.000532540 0.000067118 30 6 -0.000014736 -0.000504544 -0.000214607 31 6 -0.001396024 0.001407822 0.004688891 32 1 0.000020630 0.000018512 -0.000088523 33 1 -0.000069092 0.000080273 -0.000244563 34 1 -0.000127604 -0.000018108 0.000088478 35 1 -0.000046376 0.000106840 -0.000078462 36 1 0.000017608 0.000152274 0.000084830 37 1 0.000002937 -0.000063642 0.000026654 38 1 -0.000015314 -0.000165360 -0.000111401 39 1 -0.000045521 0.000095480 0.000176944 40 1 -0.000055000 0.000024393 0.000137756 41 1 0.000057014 -0.000047113 -0.000228107 42 1 -0.000016058 -0.000020075 0.000155579 43 1 0.000263939 -0.000327633 -0.000124814 ------------------------------------------------------------------- Cartesian Forces: Max 0.004688891 RMS 0.000748316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004851075 RMS 0.000490523 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.43D-05 DEPred=-1.24D-04 R= 3.56D-01 Trust test= 3.56D-01 RLast= 7.60D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00672 0.00833 0.01052 0.01103 0.01191 Eigenvalues --- 0.01434 0.01584 0.01621 0.01632 0.01653 Eigenvalues --- 0.01674 0.01748 0.01803 0.01878 0.01944 Eigenvalues --- 0.02041 0.02116 0.02119 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02227 0.02232 Eigenvalues --- 0.02235 0.02240 0.02319 0.02396 0.02457 Eigenvalues --- 0.02516 0.02524 0.02568 0.02594 0.02617 Eigenvalues --- 0.02731 0.02952 0.04517 0.04712 0.05445 Eigenvalues --- 0.06084 0.09154 0.09231 0.11498 0.12724 Eigenvalues --- 0.13644 0.15765 0.15867 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16117 0.17648 0.18400 0.20560 0.20714 Eigenvalues --- 0.22016 0.22172 0.22958 0.23091 0.23267 Eigenvalues --- 0.23473 0.23828 0.23983 0.24339 0.24562 Eigenvalues --- 0.24636 0.24968 0.24992 0.24997 0.25000 Eigenvalues --- 0.25000 0.27389 0.30339 0.30490 0.30694 Eigenvalues --- 0.31319 0.33173 0.33306 0.34441 0.34886 Eigenvalues --- 0.34997 0.35199 0.35225 0.35358 0.35387 Eigenvalues --- 0.35457 0.35474 0.35637 0.35766 0.35843 Eigenvalues --- 0.35911 0.35978 0.36043 0.37245 0.40318 Eigenvalues --- 0.40833 0.42126 0.42745 0.45926 0.46216 Eigenvalues --- 0.46560 0.47065 0.48070 0.48584 0.48796 Eigenvalues --- 0.49695 0.50166 0.51549 0.51735 0.53616 Eigenvalues --- 0.55009 0.55256 0.56780 0.58609 0.60444 Eigenvalues --- 0.62483 0.64836 1.45004 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.92218958D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.64588 0.35412 Iteration 1 RMS(Cart)= 0.02175176 RMS(Int)= 0.00011203 Iteration 2 RMS(Cart)= 0.00024937 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29618 -0.00012 0.00011 -0.00049 -0.00038 3.29580 R2 3.24057 0.00015 0.00035 -0.00086 -0.00051 3.24006 R3 2.54091 -0.00023 -0.00099 0.00286 0.00187 2.54278 R4 2.55607 0.00002 0.00084 -0.00260 -0.00176 2.55431 R5 1.85292 0.00029 0.00049 -0.00148 -0.00099 1.85193 R6 2.60978 -0.00027 0.00024 -0.00095 -0.00071 2.60907 R7 2.55921 -0.00020 -0.00027 0.00081 0.00054 2.55975 R8 2.49798 -0.00085 -0.00068 0.00166 0.00098 2.49896 R9 2.56097 -0.00054 0.00065 -0.00219 -0.00154 2.55943 R10 2.49217 0.00017 0.00002 -0.00003 -0.00001 2.49217 R11 2.53058 0.00049 0.00064 -0.00168 -0.00104 2.52955 R12 2.74850 -0.00071 -0.00070 0.00102 0.00032 2.74882 R13 2.45554 -0.00019 -0.00034 0.00090 0.00056 2.45610 R14 2.60499 -0.00076 -0.00006 -0.00040 -0.00046 2.60452 R15 2.19119 -0.00485 -0.00139 0.00276 0.00137 2.19256 R16 2.04185 0.00004 0.00016 -0.00037 -0.00021 2.04164 R17 2.04045 -0.00001 0.00008 -0.00028 -0.00020 2.04025 R18 2.86500 -0.00013 0.00019 -0.00076 -0.00057 2.86442 R19 2.05115 0.00001 -0.00010 0.00014 0.00003 2.05119 R20 2.06385 0.00032 0.00027 -0.00046 -0.00019 2.06366 R21 2.94598 0.00159 -0.00057 0.00545 0.00488 2.95086 R22 2.77792 0.00038 0.00067 -0.00215 -0.00148 2.77644 R23 2.80179 -0.00007 0.00095 -0.00297 -0.00202 2.79977 R24 2.78171 0.00053 0.00189 -0.00443 -0.00253 2.77917 R25 2.97931 -0.00010 -0.00086 0.00294 0.00208 2.98139 R26 2.53843 0.00003 0.00006 -0.00017 -0.00011 2.53831 R27 2.04345 0.00005 0.00012 -0.00026 -0.00015 2.04331 R28 2.74208 -0.00066 0.00059 -0.00283 -0.00224 2.73984 R29 2.54070 0.00029 -0.00129 0.00410 0.00281 2.54351 R30 2.05614 0.00008 0.00007 -0.00011 -0.00004 2.05610 R31 2.51274 0.00040 -0.00139 0.00451 0.00312 2.51586 R32 2.79169 -0.00007 0.00004 -0.00021 -0.00016 2.79153 R33 2.04932 0.00015 0.00016 -0.00030 -0.00015 2.04917 R34 2.57942 0.00016 -0.00008 0.00036 0.00027 2.57969 R35 2.03981 0.00006 0.00016 -0.00039 -0.00023 2.03957 R36 2.78656 0.00000 -0.00012 0.00036 0.00024 2.78680 R37 2.64518 -0.00025 -0.00022 0.00045 0.00022 2.64540 R38 2.64406 -0.00056 -0.00003 -0.00040 -0.00042 2.64364 R39 2.61363 0.00032 -0.00005 0.00041 0.00035 2.61398 R40 2.04727 0.00018 0.00027 -0.00060 -0.00033 2.04694 R41 2.64342 -0.00036 -0.00007 -0.00008 -0.00015 2.64327 R42 2.04764 0.00009 0.00016 -0.00040 -0.00023 2.04741 R43 2.64126 -0.00019 -0.00008 0.00009 0.00001 2.64127 R44 2.70869 0.00021 0.00021 -0.00041 -0.00020 2.70848 R45 2.61524 0.00041 -0.00006 0.00052 0.00046 2.61570 R46 2.04799 0.00004 0.00018 -0.00049 -0.00031 2.04768 R47 2.04528 0.00016 0.00009 -0.00011 -0.00002 2.04526 A1 1.55532 -0.00054 -0.00005 -0.00048 -0.00052 1.55480 A2 1.86997 -0.00014 0.00051 -0.00191 -0.00140 1.86857 A3 1.79731 -0.00030 0.00126 -0.00372 -0.00246 1.79485 A4 1.79728 -0.00070 0.00054 -0.00247 -0.00193 1.79535 A5 1.90773 0.00031 -0.00039 0.00200 0.00160 1.90934 A6 2.09633 -0.00140 -0.00096 -0.00041 -0.00137 2.09497 A7 2.27896 0.00109 0.00137 -0.00159 -0.00022 2.27873 A8 1.95491 0.00006 0.00034 -0.00096 -0.00062 1.95429 A9 1.99664 0.00065 -0.00092 0.00326 0.00234 1.99898 A10 2.16049 -0.00041 0.00033 -0.00142 -0.00109 2.15940 A11 2.12606 -0.00024 0.00059 -0.00184 -0.00125 2.12481 A12 1.92578 0.00004 -0.00049 0.00093 0.00045 1.92622 A13 2.21346 -0.00027 0.00016 -0.00084 -0.00068 2.21278 A14 2.14394 0.00022 0.00033 -0.00010 0.00023 2.14417 A15 1.93317 -0.00074 -0.00094 0.00014 -0.00080 1.93237 A16 1.88611 0.00084 0.00174 0.00193 0.00367 1.88978 A17 1.90437 -0.00050 -0.00184 -0.00104 -0.00288 1.90149 A18 1.95968 0.00030 0.00124 0.00070 0.00193 1.96161 A19 1.87596 0.00014 -0.00074 -0.00069 -0.00142 1.87454 A20 1.90392 -0.00008 0.00043 -0.00115 -0.00072 1.90320 A21 1.97451 -0.00126 -0.00206 0.00169 -0.00036 1.97415 A22 2.00578 0.00024 -0.00039 0.00034 -0.00005 2.00573 A23 2.00385 0.00050 0.00011 0.00005 0.00016 2.00401 A24 2.12779 0.00097 0.00339 -0.00496 -0.00157 2.12623 A25 2.10384 0.00061 0.00031 0.00181 0.00212 2.10596 A26 2.04123 -0.00075 -0.00104 -0.00058 -0.00162 2.03960 A27 2.14865 0.00102 0.00264 0.00063 0.00327 2.15192 A28 1.93892 -0.00006 -0.00060 0.00188 0.00127 1.94019 A29 2.08124 -0.00013 0.00008 -0.00046 -0.00038 2.08086 A30 2.10516 0.00003 -0.00097 -0.00132 -0.00227 2.10289 A31 2.10336 -0.00013 0.00073 -0.00161 -0.00089 2.10247 A32 2.07947 0.00015 -0.00032 0.00089 0.00058 2.08005 A33 2.10029 -0.00002 -0.00041 0.00072 0.00032 2.10061 A34 2.11027 -0.00012 0.00060 -0.00230 -0.00169 2.10858 A35 2.07405 -0.00015 0.00002 -0.00074 -0.00072 2.07333 A36 2.08364 0.00025 -0.00076 0.00296 0.00219 2.08583 A37 2.01695 0.00056 -0.00139 0.00564 0.00424 2.02119 A38 2.06889 -0.00025 0.00042 -0.00210 -0.00168 2.06722 A39 2.18018 -0.00033 0.00056 -0.00277 -0.00221 2.17797 A40 2.15210 -0.00082 0.00301 -0.00993 -0.00693 2.14517 A41 2.05870 0.00087 0.00189 -0.00264 -0.00077 2.05794 A42 2.12328 -0.00120 0.00004 -0.00312 -0.00310 2.12018 A43 2.09050 0.00037 -0.00188 0.00714 0.00525 2.09575 A44 2.18767 -0.00080 -0.00002 0.00054 0.00052 2.18819 A45 2.02640 0.00066 0.00048 -0.00112 -0.00063 2.02577 A46 2.15188 -0.00057 0.00040 -0.00259 -0.00219 2.14969 A47 1.93567 0.00024 0.00066 -0.00205 -0.00140 1.93428 A48 1.93850 0.00007 -0.00081 0.00205 0.00123 1.93974 A49 1.98738 0.00040 -0.00010 0.00082 0.00072 1.98811 A50 2.19569 0.00004 0.00034 -0.00082 -0.00047 2.19522 A51 2.09984 -0.00044 -0.00020 -0.00006 -0.00026 2.09958 A52 1.93245 0.00035 0.00000 0.00057 0.00057 1.93303 A53 2.10106 -0.00019 0.00061 -0.00215 -0.00154 2.09953 A54 2.24964 -0.00016 -0.00060 0.00158 0.00098 2.25061 A55 1.99457 -0.00027 -0.00015 0.00003 -0.00011 1.99445 A56 2.07821 -0.00018 -0.00017 0.00026 0.00009 2.07830 A57 2.21040 0.00044 0.00032 -0.00030 0.00002 2.21043 A58 2.11901 0.00035 0.00028 -0.00032 -0.00004 2.11897 A59 2.08922 -0.00015 -0.00015 0.00025 0.00009 2.08932 A60 2.07495 -0.00020 -0.00013 0.00008 -0.00005 2.07490 A61 2.10833 0.00015 0.00009 -0.00004 0.00005 2.10837 A62 2.10219 -0.00016 -0.00031 0.00063 0.00032 2.10250 A63 2.07267 0.00001 0.00022 -0.00059 -0.00037 2.07231 A64 2.08954 0.00017 0.00030 -0.00062 -0.00032 2.08922 A65 2.09803 0.00011 0.00028 -0.00052 -0.00024 2.09779 A66 2.09562 -0.00028 -0.00057 0.00114 0.00056 2.09618 A67 2.09566 -0.00044 -0.00061 0.00115 0.00054 2.09620 A68 2.09329 0.00008 0.00016 -0.00044 -0.00028 2.09301 A69 2.09423 0.00036 0.00044 -0.00070 -0.00026 2.09397 A70 2.08894 0.00030 0.00052 -0.00106 -0.00053 2.08840 A71 2.09522 -0.00030 -0.00064 0.00132 0.00069 2.09591 A72 2.09903 -0.00000 0.00012 -0.00027 -0.00015 2.09888 A73 2.10895 0.00001 -0.00017 0.00050 0.00032 2.10927 A74 2.07742 -0.00019 -0.00045 0.00094 0.00049 2.07791 A75 2.09681 0.00018 0.00062 -0.00144 -0.00081 2.09600 A76 3.13579 0.00052 0.00271 0.01040 0.01311 3.14890 A77 3.14299 -0.00009 -0.00065 -0.00122 -0.00186 3.14113 D1 0.01460 -0.00022 -0.00324 0.00122 -0.00202 0.01258 D2 3.13097 -0.00015 -0.00118 -0.00128 -0.00246 3.12851 D3 -0.01422 0.00023 0.00301 -0.00043 0.00258 -0.01164 D4 3.13523 0.00007 0.00109 -0.00011 0.00098 3.13621 D5 -0.80045 -0.00035 -0.00022 -0.00777 -0.00800 -0.80845 D6 1.75373 -0.00007 0.00238 -0.01386 -0.01148 1.74225 D7 2.97412 -0.00038 0.00188 -0.01331 -0.01142 2.96270 D8 -0.00745 -0.00007 -0.00045 -0.00032 -0.00078 -0.00822 D9 3.13326 0.00005 0.00085 -0.00071 0.00015 3.13341 D10 0.00874 -0.00006 -0.00110 0.00091 -0.00019 0.00855 D11 -3.13596 0.00011 0.00216 -0.00458 -0.00241 -3.13837 D12 0.00259 -0.00019 -0.00234 0.00095 -0.00140 0.00120 D13 3.12667 -0.00009 -0.00113 0.00059 -0.00054 3.12613 D14 0.00310 0.00016 0.00174 -0.00037 0.00137 0.00447 D15 -3.13763 0.00004 0.00046 0.00000 0.00046 -3.13716 D16 -0.00750 0.00016 0.00225 -0.00124 0.00102 -0.00648 D17 3.13706 -0.00000 -0.00086 0.00400 0.00314 3.14020 D18 -3.12913 0.00008 0.00089 -0.00085 0.00005 -3.12909 D19 0.01542 -0.00008 -0.00222 0.00438 0.00217 0.01759 D20 -0.88065 0.00044 -0.00125 0.01651 0.01526 -0.86539 D21 -3.03403 -0.00003 -0.00335 0.01425 0.01090 -3.02313 D22 1.18107 -0.00013 -0.00382 0.01511 0.01128 1.19235 D23 2.23917 0.00055 0.00024 0.01610 0.01634 2.25551 D24 0.08580 0.00008 -0.00187 0.01385 0.01198 0.09778 D25 -1.98230 -0.00003 -0.00234 0.01470 0.01237 -1.96993 D26 -0.01068 0.00014 0.00252 -0.00164 0.00088 -0.00981 D27 -3.12858 0.00007 0.00058 0.00072 0.00129 -3.12728 D28 -0.00068 0.00004 -0.00012 0.00131 0.00119 0.00052 D29 -3.13923 -0.00001 -0.00088 0.00112 0.00024 -3.13899 D30 1.15528 -0.00091 -0.00627 -0.02311 -0.02937 1.12591 D31 -1.35266 -0.00086 -0.00746 -0.01877 -0.02623 -1.37889 D32 -2.65944 -0.00098 -0.00866 -0.01792 -0.02658 -2.68603 D33 -3.01755 -0.00014 -0.00385 -0.02006 -0.02390 -3.04146 D34 0.75770 -0.00009 -0.00504 -0.01572 -0.02076 0.73693 D35 -0.54909 -0.00021 -0.00625 -0.01487 -0.02112 -0.57021 D36 -0.92365 0.00003 -0.00306 -0.02150 -0.02456 -0.94821 D37 2.85160 0.00009 -0.00425 -0.01717 -0.02142 2.83017 D38 1.54481 -0.00004 -0.00546 -0.01632 -0.02178 1.52303 D39 -0.03884 0.00013 -0.00066 0.00102 0.00036 -0.03849 D40 -2.55993 -0.00020 -0.00218 -0.00308 -0.00527 -2.56519 D41 2.45874 -0.00041 0.00005 -0.00299 -0.00295 2.45579 D42 -0.06235 -0.00074 -0.00148 -0.00709 -0.00857 -0.07092 D43 0.10245 -0.00008 0.00104 -0.00288 -0.00183 0.10062 D44 2.66732 -0.00015 0.00011 0.00068 0.00080 2.66812 D45 -2.35550 0.00062 0.00425 -0.00874 -0.00449 -2.35999 D46 0.20938 0.00055 0.00333 -0.00518 -0.00186 0.20752 D47 -2.88347 -0.00038 -0.00250 0.00391 0.00141 -2.88206 D48 0.27046 -0.00034 -0.00230 0.00358 0.00128 0.27174 D49 -0.29109 0.00032 -0.00000 0.00723 0.00723 -0.28386 D50 2.86284 0.00036 0.00020 0.00690 0.00710 2.86994 D51 2.27994 0.00008 -0.00274 0.00700 0.00426 2.28420 D52 -0.84932 0.00012 -0.00254 0.00667 0.00413 -0.84519 D53 0.08843 -0.00032 0.00090 -0.01115 -0.01025 0.07817 D54 3.07600 -0.00012 0.00125 -0.00158 -0.00032 3.07567 D55 -2.46420 -0.00039 -0.00033 -0.01430 -0.01464 -2.47884 D56 0.52337 -0.00018 0.00001 -0.00473 -0.00471 0.51866 D57 1.25689 -0.00008 0.00205 -0.01441 -0.01236 1.24453 D58 -2.03872 0.00013 0.00239 -0.00484 -0.00243 -2.04115 D59 -0.19406 -0.00038 -0.00095 -0.00374 -0.00469 -0.19875 D60 -2.55609 -0.00014 -0.00093 -0.00139 -0.00231 -2.55840 D61 2.32197 -0.00069 -0.00378 -0.00292 -0.00670 2.31527 D62 -0.04006 -0.00045 -0.00376 -0.00056 -0.00432 -0.04439 D63 3.13330 0.00006 -0.00041 0.00121 0.00079 3.13409 D64 -0.19703 -0.00006 -0.00125 0.00062 -0.00064 -0.19768 D65 -0.02078 0.00003 -0.00062 0.00154 0.00092 -0.01985 D66 2.93208 -0.00009 -0.00145 0.00095 -0.00051 2.93157 D67 -2.82629 -0.00019 0.00099 -0.00945 -0.00847 -2.83476 D68 0.50347 -0.00008 0.00312 -0.01326 -0.01015 0.49332 D69 0.50011 -0.00008 0.00175 -0.00869 -0.00695 0.49316 D70 -2.45331 0.00003 0.00387 -0.01250 -0.00864 -2.46195 D71 -0.27227 0.00028 -0.00153 0.01079 0.00926 -0.26301 D72 2.66756 0.00018 -0.00384 0.01505 0.01119 2.67875 D73 2.73110 0.00029 0.00103 0.00641 0.00743 2.73853 D74 -0.25062 -0.00011 0.00051 -0.00362 -0.00310 -0.25372 D75 -0.12527 0.00004 -0.00392 0.01214 0.00822 -0.11705 D76 2.98960 0.00012 -0.00174 0.00951 0.00777 2.99737 D77 1.20777 0.00010 -0.00391 0.01351 0.00959 1.21736 D78 -1.96055 0.00018 -0.00173 0.01087 0.00914 -1.95141 D79 -2.71446 -0.00008 -0.00338 0.00959 0.00621 -2.70825 D80 0.40041 0.00000 -0.00120 0.00696 0.00576 0.40617 D81 0.01166 -0.00020 -0.00233 -0.00037 -0.00270 0.00896 D82 -3.13324 -0.00015 -0.00150 -0.00016 -0.00166 -3.13490 D83 -3.13863 -0.00002 -0.00020 -0.00075 -0.00095 -3.13958 D84 -0.00035 0.00003 0.00063 -0.00054 0.00009 -0.00026 D85 -3.10359 0.00000 0.00171 -0.00497 -0.00326 -3.10685 D86 0.03806 0.00000 0.00172 -0.00506 -0.00334 0.03472 D87 0.04145 -0.00006 0.00085 -0.00519 -0.00434 0.03711 D88 -3.10009 -0.00006 0.00086 -0.00528 -0.00442 -3.10450 D89 -3.13917 -0.00001 -0.00000 -0.00010 -0.00010 -3.13927 D90 0.00476 -0.00000 0.00009 -0.00038 -0.00029 0.00446 D91 0.00237 -0.00000 -0.00002 -0.00001 -0.00002 0.00235 D92 -3.13689 -0.00000 0.00008 -0.00029 -0.00022 -3.13711 D93 3.14000 0.00000 0.00002 0.00003 0.00006 3.14006 D94 -0.00193 0.00001 0.00008 0.00004 0.00012 -0.00181 D95 -0.00154 0.00000 0.00004 -0.00005 -0.00002 -0.00156 D96 3.13972 0.00001 0.00009 -0.00005 0.00005 3.13976 D97 -0.00146 0.00000 -0.00003 0.00006 0.00003 -0.00143 D98 3.14152 0.00000 0.00003 -0.00007 -0.00004 3.14148 D99 3.13784 -0.00000 -0.00012 0.00034 0.00022 3.13806 D100 -0.00237 0.00000 -0.00006 0.00021 0.00015 -0.00221 D101 -0.00031 0.00000 0.00005 -0.00005 -0.00000 -0.00031 D102 -3.14112 0.00000 0.00012 -0.00023 -0.00011 -3.14123 D103 3.13990 0.00000 -0.00001 0.00008 0.00007 3.13996 D104 -0.00091 0.00000 0.00006 -0.00010 -0.00004 -0.00095 D105 0.00113 -0.00001 -0.00003 -0.00001 -0.00004 0.00109 D106 -3.14092 -0.00001 -0.00009 0.00013 0.00005 -3.14087 D107 -3.14125 -0.00001 -0.00010 0.00017 0.00007 -3.14118 D108 -0.00011 -0.00001 -0.00015 0.00031 0.00016 0.00004 D109 -0.00019 0.00000 -0.00001 0.00006 0.00005 -0.00014 D110 -3.14144 -0.00001 -0.00007 0.00005 -0.00002 -3.14146 D111 -3.14133 0.00000 0.00004 -0.00008 -0.00004 -3.14136 D112 0.00061 -0.00001 -0.00001 -0.00009 -0.00010 0.00051 Item Value Threshold Converged? Maximum Force 0.004851 0.000002 NO RMS Force 0.000491 0.000001 NO Maximum Displacement 0.117903 0.000006 NO RMS Displacement 0.021688 0.000004 NO Predicted change in Energy=-9.699751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.687374 5.305432 7.291572 2 9 0 -1.142853 7.903886 3.774582 3 9 0 3.809455 9.719651 3.891505 4 8 0 3.134617 5.693542 4.874962 5 1 0 3.384021 5.440890 3.961530 6 7 0 5.364611 7.341253 0.975744 7 7 0 4.529477 5.969629 2.550148 8 7 0 5.013436 7.099800 3.118375 9 7 0 2.009410 7.559886 8.467234 10 7 0 -0.413828 9.345133 15.459902 11 6 0 4.760309 6.164314 1.266386 12 6 0 5.500663 7.903242 2.165021 13 6 0 4.927282 7.285058 4.558567 14 6 0 3.521182 7.007135 5.051774 15 6 0 2.374117 8.056221 4.903334 16 6 0 1.033767 7.536400 4.545123 17 6 0 0.074211 8.369553 4.109989 18 6 0 0.266939 9.802071 4.223317 19 6 0 1.544210 10.225565 4.194037 20 6 0 2.581371 9.408002 4.362390 21 6 0 3.019872 7.637521 6.280569 22 6 0 2.268015 6.948976 7.349576 23 6 0 1.051641 5.503374 8.871570 24 6 0 1.317712 6.755152 9.346747 25 6 0 0.939568 7.294646 10.666112 26 6 0 0.272979 6.507337 11.612415 27 6 0 -0.078242 7.027095 12.845256 28 6 0 0.236929 8.354682 13.153003 29 6 0 0.904111 9.151555 12.218431 30 6 0 1.249483 8.620371 10.987787 31 6 0 -0.124393 8.897868 14.429189 32 1 0 4.482660 5.432590 0.521585 33 1 0 5.940064 8.866025 2.378634 34 1 0 0.833407 6.478950 4.649066 35 1 0 -0.585631 10.419487 4.498562 36 1 0 3.624024 8.442712 6.683725 37 1 0 0.529616 4.691242 9.354075 38 1 0 0.024185 5.476426 11.391881 39 1 0 -0.594074 6.408959 13.570286 40 1 0 1.148724 10.179771 12.457376 41 1 0 1.766334 9.231073 10.258889 42 1 0 5.255860 8.292800 4.792394 43 1 0 5.592386 6.570721 5.048376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208778 0.000000 3 F 5.962299 5.275986 0.000000 4 O 2.843439 4.938948 4.199065 0.000000 5 H 3.739804 5.156926 4.300430 0.979997 0.000000 6 N 7.586588 7.106134 4.071480 4.784530 4.055741 7 N 5.567747 6.116855 4.047263 2.725183 1.893049 8 N 5.630099 6.243161 2.985116 2.931403 2.473437 9 N 2.562898 5.663576 5.370480 4.201636 5.165372 10 N 9.351783 11.796413 12.320885 11.745915 12.723180 11 C 6.817879 6.645636 4.520596 3.985765 3.111481 12 C 6.897196 6.835714 3.023288 4.221934 3.710902 13 C 4.678166 6.151757 2.760752 2.417990 2.477714 14 C 3.357877 4.918191 2.964299 1.380660 1.913262 15 C 3.707038 3.696804 2.418883 2.482220 2.957508 16 C 3.598249 2.338045 3.591413 2.813981 3.202411 17 C 4.702510 1.345581 3.977757 4.136702 4.421985 18 C 5.625974 2.406653 3.558977 5.052546 5.366994 19 C 5.815748 3.575814 2.340686 4.851009 5.131480 20 C 5.119611 4.059276 1.351684 3.790254 4.067298 21 C 2.869897 4.866128 3.265936 2.401656 3.214924 22 C 1.744060 5.032540 4.691581 2.907030 3.872809 23 C 1.714564 6.046284 7.084037 4.510857 5.436211 24 C 2.542062 6.198628 6.690046 4.942167 5.915867 25 C 3.987945 7.225014 7.746754 6.396811 7.373139 26 C 4.702634 8.086195 9.079542 7.365086 8.327780 27 C 6.076589 9.174927 10.125893 8.696345 9.665604 28 C 6.764473 9.490090 10.020052 9.165382 10.142857 29 C 6.299214 8.777546 8.837503 8.417811 9.385915 30 C 4.984232 7.633278 7.623588 7.034677 8.002102 31 C 8.193514 10.749229 11.278000 10.591134 11.568559 32 H 7.325470 6.952388 5.494402 4.564779 3.611135 33 H 7.409464 7.283001 2.748991 4.915978 4.557463 34 H 3.014837 2.588585 4.464628 2.442020 2.838292 35 H 6.254679 2.676358 4.491667 6.026316 6.390068 36 H 3.736658 5.610397 3.075947 3.327023 4.059419 37 H 2.443676 6.651990 8.116767 5.277602 6.147287 38 H 4.428089 8.079467 9.412167 7.224414 8.154746 39 H 6.770896 9.924303 11.136901 9.488078 10.444644 40 H 7.122840 9.264010 8.981389 9.031225 9.981630 41 H 4.921571 7.229871 6.704971 6.585818 7.525897 42 H 5.282456 6.490819 2.222520 3.355985 3.511056 43 H 4.677820 6.983074 3.799073 2.615367 2.708253 6 7 8 9 10 6 N 0.000000 7 N 2.248899 0.000000 8 N 2.184603 1.354395 0.000000 9 N 8.211431 6.625071 6.151922 0.000000 10 N 15.722491 14.229970 13.667846 7.612922 0.000000 11 C 1.354562 1.318798 2.090231 7.833727 15.438432 12 C 1.322393 2.197813 1.338578 7.212810 14.622383 13 C 3.609853 2.433588 1.454612 4.885405 12.313020 14 C 4.485966 2.889847 2.444063 3.775759 11.370121 15 C 4.988005 3.812732 3.326684 3.616732 10.994319 16 C 5.615582 4.319107 4.250176 4.041706 11.157932 17 C 6.234520 5.295483 5.195336 4.835922 11.402212 18 C 6.525996 5.971292 5.572468 5.106313 11.266458 19 C 5.768200 5.452264 4.791971 5.057912 11.468600 20 C 4.846364 4.347613 3.576354 4.537888 11.494779 21 C 5.807474 4.356239 3.776628 2.410096 9.948185 22 C 7.097078 5.395168 5.046102 1.299711 8.871935 23 C 9.182787 7.230015 7.165449 2.304355 7.766133 24 C 9.316362 7.558191 7.250502 1.378255 6.861260 25 C 10.653000 8.972847 8.579202 2.459670 5.386706 26 C 11.821967 10.026544 9.745340 3.743690 4.829901 27 C 13.061726 11.328662 10.979194 4.879471 3.510311 28 C 13.251634 11.684819 11.184074 5.072457 2.593503 29 C 12.229933 10.804797 10.193492 4.222153 3.504507 30 C 10.900065 9.432844 8.854780 2.838187 4.826147 31 C 14.613262 13.089871 12.552484 6.472111 1.160253 32 H 2.151067 2.098968 3.131234 8.589278 16.199904 33 H 2.150390 3.226187 2.127300 7.363905 14.550638 34 H 5.896497 4.280864 4.494565 4.138818 11.253656 35 H 7.569093 7.054211 6.653931 5.537321 11.015204 36 H 6.068271 4.901270 4.055318 2.562667 9.702571 37 H 10.029764 7.995410 8.049208 3.347446 7.734980 38 H 11.853002 9.935651 9.796881 4.103107 5.630945 39 H 13.964154 12.160890 11.881241 5.843278 3.496320 40 H 12.556224 11.283083 10.565944 4.850341 3.486165 41 H 10.133894 8.814572 8.128527 2.462109 5.640625 42 H 3.934983 3.309445 2.069870 4.957928 12.126355 43 H 4.151137 2.780690 2.083270 5.050223 12.335795 11 12 13 14 15 11 C 0.000000 12 C 2.092734 0.000000 13 C 3.481724 2.537711 0.000000 14 C 4.071234 3.613128 1.515788 0.000000 15 C 4.743481 4.158972 2.689276 1.561529 0.000000 16 C 5.149743 5.074704 3.901642 2.593077 1.481576 17 C 5.908356 5.783315 4.992960 3.824232 2.452986 18 C 6.493619 5.935824 5.307216 4.368993 2.819683 19 C 5.950478 5.016335 4.497181 3.873296 2.428560 20 C 4.985430 3.951581 3.169964 2.668830 1.470676 21 C 5.508311 4.812761 2.593788 1.469229 1.577684 22 C 6.620605 6.183869 3.869674 2.617957 2.687257 23 C 8.487042 8.398271 6.066052 4.790696 4.900293 24 C 8.802999 8.390016 6.019673 4.833794 4.748968 25 C 10.209336 9.666567 7.294111 6.186128 5.987281 26 C 11.282469 10.887170 8.486705 7.337753 7.198999 27 C 12.578800 12.081359 9.684577 8.584557 8.375398 28 C 12.905438 12.192064 9.849256 8.844892 8.527233 29 C 11.989210 11.124640 8.851171 7.925186 7.541308 30 C 10.623735 9.819776 7.526230 6.557392 6.213182 31 C 14.303566 13.529241 11.204899 10.237236 9.883969 32 H 1.080388 3.137090 4.463916 4.891446 5.525316 33 H 3.150898 1.079655 2.877029 4.056124 4.443633 34 H 5.192502 5.475615 4.173465 2.768625 2.219509 35 H 7.558607 6.987123 6.341960 5.368063 3.809065 36 H 5.985800 4.922549 2.748626 2.175942 2.209397 37 H 9.245507 9.311860 7.004587 5.729103 5.876594 38 H 11.199541 11.000736 8.602656 7.400609 7.367413 39 H 13.420701 13.017633 10.604905 9.479356 9.308045 40 H 12.426009 11.404145 9.222150 8.398638 7.941953 41 H 9.961627 9.012161 6.802370 5.927853 5.516489 42 H 4.148344 2.667353 1.085441 2.174700 2.893566 43 H 3.893709 3.177697 1.092041 2.116685 3.547535 16 17 18 19 20 16 C 0.000000 17 C 1.343218 0.000000 18 C 2.413472 1.449860 0.000000 19 C 2.759606 2.369123 1.345967 0.000000 20 C 2.435439 2.725424 2.351856 1.331336 0.000000 21 C 2.639434 3.731515 4.061551 3.637192 2.646941 22 C 3.119838 4.162420 4.681661 4.606230 3.881788 23 C 4.780340 5.642960 6.379718 6.664910 6.157832 24 C 4.873045 5.619272 6.052881 6.216550 5.786041 25 C 6.126485 6.699777 6.946165 7.130472 6.848263 26 C 7.182226 7.732641 8.090369 8.394854 8.142812 27 C 8.389766 8.839136 9.064076 9.365156 9.203330 28 C 8.683325 9.044490 9.046277 9.245121 9.158645 29 C 7.842524 8.188228 8.046801 8.121214 8.037186 30 C 6.536776 6.981996 6.936847 6.987027 6.803688 31 C 10.044386 10.334624 10.253319 10.454920 10.436563 32 H 5.701731 6.398189 7.111082 6.715207 5.845560 33 H 5.525698 6.136148 6.038492 4.946471 3.938254 34 H 1.081272 2.107454 3.397835 3.840498 3.422997 35 H 3.307085 2.188289 1.088044 2.160224 3.327394 36 H 3.479145 4.385275 4.378525 3.701720 2.721673 37 H 5.610268 6.421666 7.246671 7.634404 7.167596 38 H 7.220862 7.835728 8.376063 8.756355 8.450458 39 H 9.239835 9.684408 9.981001 10.346632 10.191323 40 H 8.342924 8.608736 8.289748 8.272924 8.256931 41 H 6.004639 6.435407 6.245186 6.149860 5.955191 42 H 4.296435 5.226955 5.243194 4.227287 2.929415 43 H 4.686876 5.879339 6.283528 5.520463 4.193680 21 22 23 24 25 21 C 0.000000 22 C 1.477212 0.000000 23 C 3.891246 2.426066 0.000000 24 C 3.616265 2.220211 1.365113 0.000000 25 C 4.866026 3.589383 2.538030 1.474710 0.000000 26 C 6.103385 4.727262 3.021007 2.507215 1.399888 27 C 7.284645 5.976080 4.403243 3.776534 2.419957 28 C 7.449123 6.307225 5.208107 4.267807 2.793207 29 C 6.482819 5.515192 4.953026 3.763028 2.420550 30 C 5.124272 4.131289 3.772689 2.485298 1.398952 31 C 8.824675 7.722870 6.617611 5.701063 4.226474 32 H 6.337773 7.336589 9.027688 9.468345 10.905603 33 H 5.026117 6.470648 8.795586 8.624183 9.805941 34 H 2.963902 3.093829 4.339230 4.730650 6.073012 35 H 4.890249 5.321280 6.780267 6.368278 7.080221 36 H 1.084375 2.124468 4.477000 3.906228 4.937992 37 H 4.932379 3.483879 1.079296 2.209269 2.944013 38 H 6.306344 4.852155 2.721830 2.736955 2.161155 39 H 8.228605 6.868800 5.060276 4.648984 3.401577 40 H 6.936655 6.146582 5.893736 4.629534 3.402399 41 H 4.465176 3.731455 4.041185 2.676462 2.144556 42 H 2.764724 4.155991 6.488146 6.214138 7.357122 43 H 3.045356 4.060793 6.031120 6.064886 7.330193 26 27 28 29 30 26 C 0.000000 27 C 1.383258 0.000000 28 C 2.405701 1.398759 0.000000 29 C 2.785224 2.423067 1.397699 0.000000 30 C 2.410110 2.784165 2.404998 1.384169 0.000000 31 C 3.715746 2.451686 1.433268 2.451455 3.715884 32 H 11.911465 13.236962 13.642492 12.784871 11.408626 33 H 11.087920 12.212775 12.201404 11.057304 9.807110 34 H 6.985922 8.264932 8.728752 8.027646 6.703595 35 H 8.163885 9.024027 8.935288 7.963878 6.979577 36 H 6.266351 7.326337 7.302857 6.207524 4.918837 37 H 2.909323 4.244296 5.285671 5.314054 4.315701 38 H 1.083195 2.127761 3.381001 3.868336 3.398387 39 H 2.143530 1.083441 2.156509 3.404982 3.867602 40 H 3.868806 3.405182 2.155508 1.083586 2.145128 41 H 3.388344 3.866429 3.388663 2.142325 1.082305 42 H 8.633056 9.741830 9.751578 8.649925 7.385205 43 H 8.449066 9.651717 9.876660 8.947084 7.637962 31 32 33 34 35 31 C 0.000000 32 H 15.055051 0.000000 33 H 13.490535 4.166669 0.000000 34 H 10.120245 5.607853 6.077083 0.000000 35 H 10.057108 8.146967 7.035058 4.190961 0.000000 36 H 8.616845 6.911589 4.906837 3.972876 5.138460 37 H 6.624215 9.705103 9.765170 5.042350 7.591612 38 H 4.577508 11.749181 11.301577 6.864798 8.504327 39 H 2.674507 14.035495 13.190346 9.034975 9.918699 40 H 2.674350 13.270794 11.236722 8.646688 8.149121 41 H 4.590999 10.799166 8.924781 6.317804 6.334464 42 H 11.053554 5.197928 2.573512 4.782122 6.223517 43 H 11.229284 4.797778 3.537912 4.776584 7.299534 36 37 38 39 40 36 H 0.000000 37 H 5.547941 0.000000 38 H 6.627551 2.241569 0.000000 39 H 8.327858 4.689314 2.448940 0.000000 40 H 6.517632 6.335434 4.951901 4.300574 0.000000 41 H 4.105402 4.791474 4.291402 4.949869 2.472815 42 H 2.502498 7.491164 8.880069 10.715502 8.898381 43 H 3.170673 6.906745 8.511310 10.531923 9.362940 41 42 43 41 H 0.000000 42 H 6.552841 0.000000 43 H 6.990393 1.773226 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3188899 0.0637024 0.0615108 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.3332919311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.87D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.006277 0.010597 -0.005207 Rot= 1.000000 -0.000249 0.000126 0.000371 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= 35997888. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2148. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3313 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2522. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2858 1857. Error on total polarization charges = 0.01024 SCF Done: E(RCAM-B3LYP) = -1754.11925993 A.U. after 12 cycles NFock= 12 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 -0.000022108 -0.000017623 -0.000443379 2 9 0.000665743 0.000336777 0.000250599 3 9 0.000697619 0.000598010 -0.000470855 4 8 -0.000048254 0.001051217 0.001700011 5 1 0.000462321 -0.000731077 -0.001307006 6 7 -0.000361330 -0.000445486 0.001256973 7 7 0.000251990 0.000111110 -0.000702480 8 7 -0.000479521 0.000492170 0.001737137 9 7 -0.000318700 -0.000463971 -0.000276097 10 7 0.001551282 -0.002806738 -0.005785602 11 6 0.000155410 0.000460929 -0.000851836 12 6 0.000492092 -0.000354811 -0.001178428 13 6 0.000344396 -0.000433279 0.000123035 14 6 -0.000749010 -0.000713606 -0.000256107 15 6 -0.000689812 0.000755897 -0.000434128 16 6 0.000392065 -0.000523067 0.000176417 17 6 -0.000920770 0.000414155 -0.000307220 18 6 0.000486286 -0.001226179 -0.000030479 19 6 0.000187163 0.000909154 -0.000146024 20 6 -0.001173722 -0.000441170 0.000488219 21 6 0.000501768 -0.000210775 0.000168271 22 6 -0.000000118 -0.000100768 0.000589109 23 6 0.000422048 0.000212240 -0.000177204 24 6 -0.000024081 0.000383871 0.000124790 25 6 -0.000004192 -0.000059842 0.000007738 26 6 0.000182233 0.000631512 -0.000031331 27 6 0.000364621 0.000338446 -0.000575328 28 6 -0.000230147 -0.000116294 0.000482652 29 6 -0.000205530 -0.000809632 -0.000139886 30 6 -0.000014813 -0.000197292 -0.000014218 31 6 -0.001523076 0.003181856 0.005973411 32 1 -0.000007497 -0.000044567 -0.000182620 33 1 -0.000115895 0.000266497 -0.000104231 34 1 -0.000148889 -0.000051139 0.000109415 35 1 -0.000123683 0.000127359 -0.000043733 36 1 -0.000020512 0.000260921 0.000171685 37 1 -0.000088743 -0.000052290 0.000174851 38 1 -0.000026786 -0.000273572 -0.000186124 39 1 -0.000081741 0.000083397 0.000253454 40 1 -0.000056442 0.000108885 0.000207006 41 1 0.000066490 -0.000081915 -0.000274386 42 1 -0.000142711 -0.000141620 -0.000105182 43 1 0.000354558 -0.000427690 0.000029111 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973411 RMS 0.000973303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608644 RMS 0.000524565 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.95D-05 DEPred=-9.70D-05 R= 5.10D-01 TightC=F SS= 1.41D+00 RLast= 9.50D-02 DXNew= 5.0454D-01 2.8503D-01 Trust test= 5.10D-01 RLast= 9.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00573 0.00949 0.01049 0.01102 0.01175 Eigenvalues --- 0.01439 0.01582 0.01585 0.01633 0.01644 Eigenvalues --- 0.01739 0.01803 0.01837 0.01877 0.02026 Eigenvalues --- 0.02048 0.02115 0.02116 0.02123 0.02172 Eigenvalues --- 0.02178 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02268 0.02327 0.02397 0.02468 Eigenvalues --- 0.02514 0.02528 0.02571 0.02595 0.02715 Eigenvalues --- 0.02783 0.02937 0.04571 0.05087 0.05469 Eigenvalues --- 0.06477 0.09154 0.09228 0.11362 0.12350 Eigenvalues --- 0.12799 0.15773 0.15943 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16086 Eigenvalues --- 0.16184 0.17349 0.18020 0.20464 0.20732 Eigenvalues --- 0.22013 0.22386 0.23040 0.23098 0.23330 Eigenvalues --- 0.23495 0.23819 0.24262 0.24435 0.24554 Eigenvalues --- 0.24638 0.24985 0.24996 0.25000 0.25000 Eigenvalues --- 0.25712 0.29005 0.30291 0.30428 0.30877 Eigenvalues --- 0.31983 0.33226 0.33315 0.34483 0.34884 Eigenvalues --- 0.35005 0.35216 0.35243 0.35366 0.35416 Eigenvalues --- 0.35455 0.35475 0.35626 0.35695 0.35803 Eigenvalues --- 0.35898 0.35987 0.36042 0.37427 0.40347 Eigenvalues --- 0.41188 0.42131 0.42752 0.45999 0.46155 Eigenvalues --- 0.47036 0.47956 0.48184 0.48511 0.48739 Eigenvalues --- 0.49876 0.51055 0.51621 0.52389 0.54359 Eigenvalues --- 0.55065 0.55233 0.57302 0.58537 0.60132 Eigenvalues --- 0.62228 0.65010 1.66698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.02045608D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87137 0.54344 -0.41481 Iteration 1 RMS(Cart)= 0.01300806 RMS(Int)= 0.00005367 Iteration 2 RMS(Cart)= 0.00010551 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29580 -0.00011 -0.00008 -0.00014 -0.00022 3.29558 R2 3.24006 0.00027 -0.00035 0.00065 0.00030 3.24036 R3 2.54278 -0.00078 0.00092 -0.00116 -0.00025 2.54253 R4 2.55431 0.00093 -0.00076 0.00114 0.00038 2.55469 R5 1.85193 0.00152 -0.00044 0.00149 0.00105 1.85298 R6 2.60907 -0.00047 -0.00019 -0.00033 -0.00052 2.60855 R7 2.55975 -0.00088 0.00024 -0.00088 -0.00064 2.55911 R8 2.49896 -0.00069 0.00067 -0.00111 -0.00043 2.49853 R9 2.55943 0.00059 -0.00057 0.00070 0.00013 2.55956 R10 2.49217 0.00035 -0.00002 0.00027 0.00025 2.49241 R11 2.52955 0.00067 -0.00061 0.00101 0.00040 2.52995 R12 2.74882 -0.00004 0.00078 -0.00086 -0.00008 2.74874 R13 2.45610 -0.00048 0.00033 -0.00054 -0.00022 2.45588 R14 2.60452 -0.00055 0.00013 -0.00077 -0.00064 2.60388 R15 2.19256 -0.00661 0.00145 -0.00337 -0.00192 2.19064 R16 2.04164 0.00016 -0.00016 0.00029 0.00013 2.04177 R17 2.04025 0.00017 -0.00007 0.00021 0.00015 2.04040 R18 2.86442 0.00035 -0.00015 0.00045 0.00031 2.86473 R19 2.05119 -0.00020 0.00012 -0.00028 -0.00017 2.05102 R20 2.06366 0.00051 -0.00029 0.00089 0.00060 2.06426 R21 2.95086 0.00066 0.00004 0.00212 0.00215 2.95302 R22 2.77644 0.00011 -0.00059 0.00034 -0.00026 2.77618 R23 2.79977 -0.00005 -0.00086 0.00051 -0.00035 2.79942 R24 2.77917 0.00052 -0.00189 0.00209 0.00020 2.77938 R25 2.98139 0.00039 0.00074 0.00019 0.00094 2.98233 R26 2.53831 0.00021 -0.00006 0.00019 0.00012 2.53844 R27 2.04331 0.00009 -0.00012 0.00020 0.00007 2.04338 R28 2.73984 -0.00054 -0.00040 -0.00061 -0.00101 2.73883 R29 2.54351 -0.00000 0.00115 -0.00069 0.00046 2.54397 R30 2.05610 0.00016 -0.00008 0.00025 0.00018 2.05628 R31 2.51586 -0.00004 0.00123 -0.00071 0.00052 2.51638 R32 2.79153 -0.00005 -0.00003 -0.00006 -0.00009 2.79144 R33 2.04917 0.00025 -0.00016 0.00044 0.00027 2.04944 R34 2.57969 0.00002 0.00006 0.00004 0.00010 2.57979 R35 2.03957 0.00016 -0.00015 0.00029 0.00014 2.03971 R36 2.78680 -0.00008 0.00011 -0.00016 -0.00004 2.78676 R37 2.64540 -0.00038 0.00023 -0.00055 -0.00032 2.64509 R38 2.64364 -0.00041 0.00009 -0.00059 -0.00050 2.64314 R39 2.61398 0.00017 0.00002 0.00022 0.00024 2.61422 R40 2.04694 0.00030 -0.00027 0.00058 0.00031 2.04725 R41 2.64327 -0.00027 0.00011 -0.00041 -0.00031 2.64297 R42 2.04741 0.00016 -0.00016 0.00031 0.00015 2.04756 R43 2.64127 -0.00024 0.00009 -0.00032 -0.00022 2.64105 R44 2.70848 0.00030 -0.00022 0.00050 0.00029 2.70877 R45 2.61570 0.00024 0.00002 0.00031 0.00033 2.61603 R46 2.04768 0.00014 -0.00017 0.00027 0.00010 2.04778 R47 2.04526 0.00017 -0.00011 0.00032 0.00021 2.04547 A1 1.55480 -0.00036 0.00012 -0.00082 -0.00070 1.55410 A2 1.86857 0.00055 -0.00042 0.00141 0.00100 1.86957 A3 1.79485 0.00064 -0.00116 0.00115 -0.00001 1.79484 A4 1.79535 0.00039 -0.00039 0.00065 0.00025 1.79560 A5 1.90934 -0.00086 0.00025 -0.00100 -0.00074 1.90859 A6 2.09497 0.00128 0.00130 0.00001 0.00131 2.09628 A7 2.27873 -0.00042 -0.00158 0.00102 -0.00056 2.27818 A8 1.95429 0.00024 -0.00032 0.00045 0.00013 1.95442 A9 1.99898 -0.00036 0.00078 -0.00077 0.00000 1.99898 A10 2.15940 0.00008 -0.00024 -0.00003 -0.00028 2.15912 A11 2.12481 0.00028 -0.00053 0.00081 0.00027 2.12508 A12 1.92622 0.00019 0.00052 -0.00002 0.00049 1.92672 A13 2.21278 -0.00022 -0.00010 -0.00061 -0.00072 2.21206 A14 2.14417 0.00002 -0.00041 0.00066 0.00023 2.14441 A15 1.93237 0.00086 0.00120 0.00004 0.00125 1.93361 A16 1.88978 -0.00063 -0.00251 0.00086 -0.00165 1.88813 A17 1.90149 -0.00001 0.00253 -0.00209 0.00044 1.90192 A18 1.96161 -0.00030 -0.00170 0.00075 -0.00095 1.96066 A19 1.87454 -0.00007 0.00104 -0.00029 0.00075 1.87529 A20 1.90320 0.00018 -0.00041 0.00063 0.00022 1.90342 A21 1.97415 -0.00002 0.00246 -0.00279 -0.00035 1.97380 A22 2.00573 -0.00001 0.00046 0.00027 0.00073 2.00646 A23 2.00401 0.00009 -0.00014 -0.00030 -0.00045 2.00356 A24 2.12623 0.00021 -0.00377 0.00532 0.00155 2.12778 A25 2.10596 -0.00024 -0.00063 -0.00070 -0.00133 2.10462 A26 2.03960 -0.00033 0.00143 -0.00271 -0.00128 2.03832 A27 2.15192 0.00039 -0.00351 0.00532 0.00181 2.15373 A28 1.94019 0.00001 0.00054 0.00006 0.00060 1.94079 A29 2.08086 -0.00008 -0.00005 -0.00063 -0.00067 2.08019 A30 2.10289 0.00008 0.00143 -0.00190 -0.00048 2.10241 A31 2.10247 -0.00020 -0.00074 0.00033 -0.00042 2.10205 A32 2.08005 0.00020 0.00030 0.00019 0.00050 2.08054 A33 2.10061 0.00000 0.00044 -0.00053 -0.00009 2.10052 A34 2.10858 0.00006 -0.00049 0.00017 -0.00032 2.10826 A35 2.07333 -0.00010 0.00007 -0.00048 -0.00041 2.07292 A36 2.08583 0.00004 0.00061 -0.00013 0.00047 2.08630 A37 2.02119 0.00056 0.00109 0.00080 0.00188 2.02308 A38 2.06722 -0.00025 -0.00028 -0.00048 -0.00077 2.06645 A39 2.17797 -0.00029 -0.00037 -0.00064 -0.00102 2.17695 A40 2.14517 -0.00056 -0.00264 0.00053 -0.00211 2.14306 A41 2.05794 0.00045 -0.00211 0.00260 0.00049 2.05843 A42 2.12018 -0.00066 0.00035 -0.00209 -0.00173 2.11845 A43 2.09575 0.00021 0.00153 -0.00007 0.00145 2.09721 A44 2.18819 -0.00028 -0.00005 0.00024 0.00019 2.18839 A45 2.02577 0.00033 -0.00048 0.00119 0.00071 2.02648 A46 2.14969 -0.00015 -0.00019 -0.00027 -0.00046 2.14923 A47 1.93428 0.00011 -0.00059 -0.00025 -0.00083 1.93344 A48 1.93974 -0.00006 0.00079 -0.00102 -0.00024 1.93950 A49 1.98811 0.00021 0.00003 0.00051 0.00053 1.98864 A50 2.19522 0.00014 -0.00034 0.00050 0.00016 2.19538 A51 2.09958 -0.00034 0.00027 -0.00093 -0.00066 2.09892 A52 1.93303 0.00016 -0.00008 0.00068 0.00060 1.93362 A53 2.09953 0.00005 -0.00051 0.00030 -0.00021 2.09931 A54 2.25061 -0.00021 0.00058 -0.00095 -0.00038 2.25024 A55 1.99445 -0.00025 0.00019 -0.00070 -0.00051 1.99394 A56 2.07830 -0.00016 0.00018 -0.00046 -0.00027 2.07803 A57 2.21043 0.00041 -0.00038 0.00116 0.00079 2.21121 A58 2.11897 0.00034 -0.00032 0.00095 0.00063 2.11960 A59 2.08932 -0.00016 0.00017 -0.00043 -0.00026 2.08906 A60 2.07490 -0.00018 0.00016 -0.00053 -0.00037 2.07453 A61 2.10837 0.00011 -0.00011 0.00033 0.00022 2.10859 A62 2.10250 -0.00019 0.00033 -0.00073 -0.00041 2.10209 A63 2.07231 0.00008 -0.00021 0.00040 0.00019 2.07250 A64 2.08922 0.00026 -0.00030 0.00073 0.00042 2.08964 A65 2.09779 0.00010 -0.00030 0.00066 0.00036 2.09815 A66 2.09618 -0.00037 0.00060 -0.00139 -0.00079 2.09539 A67 2.09620 -0.00055 0.00064 -0.00154 -0.00090 2.09531 A68 2.09301 0.00035 -0.00015 0.00069 0.00053 2.09354 A69 2.09397 0.00020 -0.00049 0.00085 0.00036 2.09434 A70 2.08840 0.00038 -0.00054 0.00118 0.00064 2.08904 A71 2.09591 -0.00039 0.00066 -0.00146 -0.00080 2.09511 A72 2.09888 0.00001 -0.00012 0.00028 0.00016 2.09904 A73 2.10927 -0.00003 0.00016 -0.00017 -0.00001 2.10926 A74 2.07791 -0.00023 0.00047 -0.00102 -0.00055 2.07736 A75 2.09600 0.00026 -0.00063 0.00119 0.00057 2.09656 A76 3.14890 -0.00063 -0.00486 -0.00586 -0.01073 3.13817 A77 3.14113 0.00004 0.00100 -0.00059 0.00041 3.14154 D1 0.01258 -0.00012 0.00406 -0.00733 -0.00327 0.00931 D2 3.12851 -0.00007 0.00170 -0.00349 -0.00178 3.12673 D3 -0.01164 0.00012 -0.00386 0.00716 0.00330 -0.00834 D4 3.13621 0.00004 -0.00140 0.00260 0.00119 3.13740 D5 -0.80845 -0.00010 0.00129 -0.00369 -0.00239 -0.81084 D6 1.74225 0.00023 -0.00131 0.00233 0.00101 1.74326 D7 2.96270 0.00024 -0.00074 0.00177 0.00103 2.96373 D8 -0.00822 -0.00002 0.00063 -0.00117 -0.00054 -0.00876 D9 3.13341 0.00001 -0.00102 0.00137 0.00035 3.13376 D10 0.00855 -0.00003 0.00131 -0.00186 -0.00055 0.00800 D11 -3.13837 0.00015 -0.00222 0.00425 0.00202 -3.13636 D12 0.00120 -0.00007 0.00293 -0.00455 -0.00162 -0.00043 D13 3.12613 -0.00006 0.00139 -0.00231 -0.00092 3.12521 D14 0.00447 0.00005 -0.00221 0.00356 0.00135 0.00582 D15 -3.13716 0.00002 -0.00060 0.00108 0.00048 -3.13668 D16 -0.00648 0.00007 -0.00277 0.00420 0.00142 -0.00506 D17 3.14020 -0.00010 0.00060 -0.00162 -0.00102 3.13918 D18 -3.12909 0.00003 -0.00105 0.00166 0.00060 -3.12848 D19 0.01759 -0.00014 0.00232 -0.00416 -0.00184 0.01575 D20 -0.86539 -0.00022 -0.00050 0.00201 0.00151 -0.86388 D21 -3.02313 0.00003 0.00253 0.00047 0.00300 -3.02013 D22 1.19235 0.00018 0.00303 0.00040 0.00343 1.19577 D23 2.25551 -0.00021 -0.00238 0.00476 0.00238 2.25790 D24 0.09778 0.00004 0.00064 0.00323 0.00387 0.10165 D25 -1.96993 0.00020 0.00115 0.00316 0.00430 -1.96563 D26 -0.00981 0.00009 -0.00307 0.00533 0.00227 -0.00754 D27 -3.12728 0.00003 -0.00084 0.00170 0.00086 -3.12643 D28 0.00052 -0.00000 -0.00001 0.00038 0.00037 0.00088 D29 -3.13899 -0.00002 0.00100 -0.00162 -0.00062 -3.13961 D30 1.12591 0.00073 0.01112 0.00493 0.01605 1.14196 D31 -1.37889 0.00047 0.01211 0.00065 0.01276 -1.36613 D32 -2.68603 0.00051 0.01357 -0.00078 0.01279 -2.67324 D33 -3.04146 0.00032 0.00758 0.00658 0.01416 -3.02729 D34 0.73693 0.00006 0.00858 0.00230 0.01088 0.74781 D35 -0.57021 0.00010 0.01003 0.00086 0.01090 -0.55930 D36 -0.94821 0.00031 0.00675 0.00762 0.01436 -0.93385 D37 2.83017 0.00004 0.00774 0.00334 0.01107 2.84125 D38 1.52303 0.00009 0.00919 0.00190 0.01110 1.53414 D39 -0.03849 0.00006 0.00072 -0.00123 -0.00051 -0.03900 D40 -2.56519 -0.00006 0.00323 -0.00595 -0.00271 -2.56791 D41 2.45579 0.00033 0.00033 0.00215 0.00248 2.45827 D42 -0.07092 0.00020 0.00284 -0.00256 0.00028 -0.07064 D43 0.10062 0.00003 -0.00098 -0.00028 -0.00126 0.09935 D44 2.66812 0.00001 -0.00024 0.00027 0.00003 2.66816 D45 -2.35999 0.00029 -0.00440 0.00642 0.00202 -2.35797 D46 0.20752 0.00028 -0.00366 0.00697 0.00331 0.21083 D47 -2.88206 -0.00014 0.00274 -0.00207 0.00068 -2.88138 D48 0.27174 -0.00010 0.00253 -0.00103 0.00149 0.27324 D49 -0.28386 0.00012 -0.00093 0.00406 0.00314 -0.28072 D50 2.86994 0.00016 -0.00115 0.00510 0.00396 2.87389 D51 2.28420 0.00017 0.00266 -0.00054 0.00212 2.28632 D52 -0.84519 0.00022 0.00244 0.00050 0.00294 -0.84225 D53 0.07817 0.00002 0.00027 -0.00275 -0.00248 0.07570 D54 3.07567 -0.00004 -0.00142 0.00047 -0.00095 3.07473 D55 -2.47884 0.00001 0.00227 -0.00624 -0.00396 -2.48280 D56 0.51866 -0.00004 0.00059 -0.00303 -0.00243 0.51623 D57 1.24453 0.00002 -0.00081 -0.00206 -0.00286 1.24167 D58 -2.04115 -0.00003 -0.00249 0.00116 -0.00133 -2.04249 D59 -0.19875 -0.00020 0.00172 -0.00394 -0.00222 -0.20097 D60 -2.55840 -0.00006 0.00138 -0.00157 -0.00018 -2.55859 D61 2.31527 -0.00017 0.00529 -0.00828 -0.00299 2.31228 D62 -0.04439 -0.00003 0.00496 -0.00591 -0.00096 -0.04534 D63 3.13409 0.00008 0.00038 0.00056 0.00093 3.13502 D64 -0.19768 0.00004 0.00155 -0.00220 -0.00066 -0.19834 D65 -0.01985 0.00004 0.00060 -0.00049 0.00011 -0.01975 D66 2.93157 -0.00001 0.00177 -0.00325 -0.00148 2.93008 D67 -2.83476 0.00002 -0.00008 -0.00338 -0.00346 -2.83822 D68 0.49332 -0.00005 -0.00234 -0.00157 -0.00392 0.48940 D69 0.49316 0.00005 -0.00115 -0.00074 -0.00191 0.49125 D70 -2.46195 -0.00003 -0.00342 0.00107 -0.00237 -2.46432 D71 -0.26301 0.00002 0.00060 0.00199 0.00258 -0.26043 D72 2.67875 0.00012 0.00306 0.00009 0.00313 2.68188 D73 2.73853 0.00002 -0.00216 0.00365 0.00150 2.74003 D74 -0.25372 -0.00002 -0.00019 -0.00008 -0.00028 -0.25400 D75 -0.11705 0.00005 0.00354 -0.00075 0.00278 -0.11426 D76 2.99737 0.00012 0.00104 0.00334 0.00438 3.00175 D77 1.21736 0.00003 0.00335 0.00021 0.00356 1.22092 D78 -1.95141 0.00010 0.00085 0.00430 0.00515 -1.94625 D79 -2.70825 -0.00005 0.00316 -0.00187 0.00129 -2.70696 D80 0.40617 0.00002 0.00066 0.00222 0.00288 0.40905 D81 0.00896 -0.00009 0.00307 -0.00590 -0.00282 0.00614 D82 -3.13490 -0.00007 0.00197 -0.00372 -0.00175 -3.13665 D83 -3.13958 -0.00000 0.00035 -0.00083 -0.00048 -3.14006 D84 -0.00026 0.00002 -0.00075 0.00135 0.00059 0.00033 D85 -3.10685 -0.00001 -0.00158 0.00039 -0.00119 -3.10805 D86 0.03472 -0.00001 -0.00159 0.00038 -0.00121 0.03351 D87 0.03711 -0.00004 -0.00043 -0.00188 -0.00231 0.03480 D88 -3.10450 -0.00004 -0.00044 -0.00189 -0.00233 -3.10683 D89 -3.13927 -0.00001 0.00002 -0.00021 -0.00019 -3.13946 D90 0.00446 -0.00001 -0.00007 -0.00011 -0.00018 0.00428 D91 0.00235 -0.00001 0.00002 -0.00020 -0.00018 0.00217 D92 -3.13711 -0.00001 -0.00007 -0.00010 -0.00017 -3.13728 D93 3.14006 0.00001 -0.00003 0.00017 0.00013 3.14019 D94 -0.00181 0.00001 -0.00011 0.00039 0.00028 -0.00153 D95 -0.00156 0.00001 -0.00004 0.00016 0.00012 -0.00144 D96 3.13976 0.00001 -0.00011 0.00038 0.00027 3.14003 D97 -0.00143 0.00000 0.00003 0.00007 0.00010 -0.00133 D98 3.14148 0.00000 -0.00003 0.00011 0.00007 3.14156 D99 3.13806 0.00000 0.00011 -0.00002 0.00009 3.13815 D100 -0.00221 0.00000 0.00005 0.00001 0.00006 -0.00215 D101 -0.00031 0.00000 -0.00006 0.00010 0.00004 -0.00027 D102 -3.14123 0.00000 -0.00012 0.00013 0.00001 -3.14122 D103 3.13996 0.00000 0.00000 0.00007 0.00007 3.14003 D104 -0.00095 0.00000 -0.00006 0.00010 0.00003 -0.00092 D105 0.00109 -0.00000 0.00004 -0.00014 -0.00010 0.00099 D106 -3.14087 -0.00001 0.00010 -0.00021 -0.00012 -3.14099 D107 -3.14118 -0.00000 0.00010 -0.00017 -0.00006 -3.14124 D108 0.00004 -0.00001 0.00016 -0.00024 -0.00008 -0.00004 D109 -0.00014 -0.00000 0.00001 0.00001 0.00002 -0.00012 D110 -3.14146 -0.00001 0.00009 -0.00021 -0.00013 -3.14159 D111 -3.14136 0.00000 -0.00005 0.00008 0.00004 -3.14133 D112 0.00051 -0.00000 0.00003 -0.00014 -0.00011 0.00039 Item Value Threshold Converged? Maximum Force 0.006609 0.000002 NO RMS Force 0.000525 0.000001 NO Maximum Displacement 0.086317 0.000006 NO RMS Displacement 0.013008 0.000004 NO Predicted change in Energy=-4.988186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.688410 5.297305 7.295627 2 9 0 -1.143404 7.897363 3.779707 3 9 0 3.810133 9.714321 3.896760 4 8 0 3.132228 5.682693 4.876949 5 1 0 3.380576 5.427507 3.963337 6 7 0 5.367183 7.371699 0.978609 7 7 0 4.519994 5.985135 2.533110 8 7 0 5.012960 7.102999 3.117860 9 7 0 2.009148 7.554918 8.466093 10 7 0 -0.418853 9.351918 15.455174 11 6 0 4.752225 6.196565 1.252118 12 6 0 5.508197 7.915045 2.175692 13 6 0 4.928146 7.269942 4.560328 14 6 0 3.520547 6.995738 5.051840 15 6 0 2.374415 8.047647 4.904187 16 6 0 1.033526 7.528444 4.547869 17 6 0 0.074558 8.362223 4.112436 18 6 0 0.268021 9.794217 4.224267 19 6 0 1.545064 10.219280 4.196643 20 6 0 2.581465 9.400335 4.365143 21 6 0 3.021598 7.627306 6.280822 22 6 0 2.269258 6.940753 7.350703 23 6 0 1.055124 5.498538 8.876365 24 6 0 1.318391 6.752374 9.347812 25 6 0 0.939671 7.295915 10.665324 26 6 0 0.272643 6.512325 11.614154 27 6 0 -0.078718 7.036354 12.845291 28 6 0 0.236469 8.364661 13.149155 29 6 0 0.903971 9.157658 12.211696 30 6 0 1.249649 8.622377 10.982718 31 6 0 -0.124933 8.912408 14.423539 32 1 0 4.468349 5.478267 0.496573 33 1 0 5.954994 8.871516 2.402321 34 1 0 0.831685 6.471450 4.653978 35 1 0 -0.585198 10.411970 4.497106 36 1 0 3.626652 8.432376 6.683255 37 1 0 0.534494 4.686987 9.361510 38 1 0 0.023585 5.480639 11.396770 39 1 0 -0.594935 6.421057 13.572578 40 1 0 1.148584 10.186647 12.447541 41 1 0 1.766735 9.230269 10.251477 42 1 0 5.262593 8.272973 4.805414 43 1 0 5.589803 6.545879 5.041148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209718 0.000000 3 F 5.963559 5.277553 0.000000 4 O 2.843086 4.938597 4.204087 0.000000 5 H 3.739591 5.157548 4.308796 0.980553 0.000000 6 N 7.598763 7.107054 4.053133 4.800502 4.078614 7 N 5.583238 6.106120 4.033642 2.740611 1.911745 8 N 5.636214 6.242586 2.978671 2.940887 2.487324 9 N 2.563138 5.658452 5.365200 4.201011 5.165414 10 N 9.351933 11.788012 12.313106 11.746158 12.723953 11 C 6.835176 6.636253 4.500697 4.003480 3.134258 12 C 6.903411 6.842294 3.013784 4.233842 3.729650 13 C 4.676435 6.153596 2.768621 2.417629 2.479100 14 C 3.357972 4.917692 2.967957 1.380386 1.914100 15 C 3.708635 3.696227 2.419503 2.483553 2.960185 16 C 3.599587 2.337776 3.593264 2.814186 3.203788 17 C 4.704354 1.345450 3.978594 4.136872 4.423182 18 C 5.627875 2.405787 3.558117 5.053148 5.368821 19 C 5.818083 3.576730 2.339968 4.854125 5.136596 20 C 5.120561 4.059102 1.351885 3.792908 4.072270 21 C 2.869864 4.865773 3.265145 2.400962 3.215387 22 C 1.743944 5.031241 4.690064 2.906354 3.872879 23 C 1.714724 6.046801 7.082327 4.510388 5.436048 24 C 2.542755 6.194774 6.685497 4.941947 5.916118 25 C 3.988723 7.218911 7.739619 6.396490 7.373303 26 C 4.704290 8.080970 9.073300 7.365830 8.328930 27 C 6.078306 9.168408 10.117849 8.696957 9.666655 28 C 6.766136 9.482035 10.009968 9.165575 10.143547 29 C 6.299635 8.768040 8.825747 8.416593 9.385256 30 C 4.984301 7.624678 7.613095 7.033226 8.001235 31 C 8.195383 10.740520 11.266804 10.591390 11.569311 32 H 7.347649 6.937058 5.471624 4.584179 3.633769 33 H 7.411017 7.296124 2.746652 4.925483 4.574450 34 H 3.015113 2.588156 4.467745 2.442203 2.839657 35 H 6.257860 2.673856 4.490664 6.027405 6.391960 36 H 3.736369 5.609837 3.072719 3.326853 4.060510 37 H 2.443743 6.654200 8.115872 5.277399 6.147262 38 H 4.429969 8.076018 9.408090 7.225826 8.156478 39 H 6.773226 9.918700 11.129764 9.489514 10.446499 40 H 7.123152 9.253398 8.967876 9.029635 9.980627 41 H 4.920507 7.220067 6.692698 6.582965 7.523708 42 H 5.275466 6.498458 2.238923 3.354567 3.513937 43 H 4.675734 6.982394 3.809970 2.609928 2.700577 6 7 8 9 10 6 N 0.000000 7 N 2.248725 0.000000 8 N 2.184964 1.354462 0.000000 9 N 8.208069 6.630902 6.150668 0.000000 10 N 15.715293 14.237527 13.666439 7.613912 0.000000 11 C 1.354224 1.318929 2.090597 7.836519 15.440955 12 C 1.322164 2.197463 1.338790 7.207093 14.612980 13 C 3.609962 2.434529 1.454572 4.884338 12.313516 14 C 4.488054 2.892095 2.445216 3.775464 11.371007 15 C 4.982342 3.805190 3.323439 3.614330 10.992124 16 C 5.616473 4.312368 4.249920 4.037948 11.153644 17 C 6.230080 5.282681 5.192557 4.832051 11.396519 18 C 6.511861 5.953855 5.566079 5.102850 11.260582 19 C 5.750918 5.435581 4.785528 5.053950 11.461405 20 C 4.831583 4.333339 3.570103 4.533311 11.488823 21 C 5.803497 4.357438 3.774222 2.409503 9.948855 22 C 7.098341 5.402613 5.046899 1.299596 8.872548 23 C 9.191145 7.244238 7.169320 2.303732 7.765428 24 C 9.317717 7.568295 7.251558 1.377915 6.861160 25 C 10.650872 8.981635 8.578643 2.459163 5.386594 26 C 11.824030 10.039088 9.747129 3.743359 4.826478 27 C 13.060951 11.339943 10.979643 4.879085 3.505569 28 C 13.245090 11.692354 11.181840 5.072390 2.592652 29 C 12.218517 10.808124 10.188389 4.221343 3.508240 30 C 10.890385 9.436423 8.850255 2.837201 4.828974 31 C 14.604906 13.096816 12.549513 6.472113 1.159236 32 H 2.150662 2.099301 3.131693 8.594964 16.206470 33 H 2.149867 3.226069 2.127692 7.353398 14.533881 34 H 5.906736 4.282314 4.499064 4.134313 11.248412 35 H 7.553404 7.036842 6.647630 5.535905 11.010478 36 H 6.057843 4.900076 4.049831 2.562180 9.703517 37 H 10.041693 8.012268 8.054622 3.346849 7.733252 38 H 11.860364 9.951717 9.801340 4.102921 5.626117 39 H 13.966339 12.174661 11.883377 5.843207 3.487853 40 H 12.540212 11.283397 10.558657 4.849588 3.492776 41 H 10.119466 8.813882 8.121068 2.460318 5.645357 42 H 3.932896 3.308930 2.068573 4.949856 12.118595 43 H 4.151598 2.783734 2.083787 5.056630 12.346244 11 12 13 14 15 11 C 0.000000 12 C 2.092285 0.000000 13 C 3.482433 2.537540 0.000000 14 C 4.073524 3.614985 1.515951 0.000000 15 C 4.734775 4.157266 2.691580 1.562669 0.000000 16 C 5.144375 5.079308 3.903209 2.592882 1.481391 17 C 5.895088 5.785792 4.995098 3.824213 2.452585 18 C 6.471850 5.931896 5.310524 4.369815 2.819520 19 C 5.927761 5.010007 4.502899 3.876225 2.429903 20 C 4.966615 3.945319 3.175465 2.671239 1.470783 21 C 5.507264 4.808125 2.592824 1.469090 1.578182 22 C 6.626589 6.182291 3.868364 2.617922 2.687325 23 C 8.502054 8.400500 6.063526 4.790293 4.900682 24 C 8.811379 8.387228 6.018157 4.833642 4.747497 25 C 10.215311 9.660674 7.292433 6.185647 5.984505 26 C 11.293278 10.884081 8.485526 7.338019 7.197105 27 C 12.587490 12.075847 9.683174 8.584535 8.372677 28 C 12.908609 12.182372 9.847750 8.844525 8.523545 29 C 11.987054 11.111452 8.848779 7.923629 7.536181 30 C 10.622485 9.808123 7.523797 6.555780 6.208378 31 C 14.305551 13.518012 11.203313 10.236791 9.879910 32 H 1.080456 3.136656 4.464932 4.894028 5.514829 33 H 3.150394 1.079733 2.876882 4.057713 4.445069 34 H 5.197966 5.485949 4.174608 2.768239 2.219689 35 H 7.535760 6.982340 6.346125 5.369871 3.809862 36 H 5.980218 4.911819 2.748082 2.176396 2.209343 37 H 9.264465 9.316333 7.001941 5.728882 5.877676 38 H 11.215460 11.001618 8.601933 7.401513 7.366788 39 H 13.432655 13.014194 10.604040 9.480000 9.306118 40 H 12.419520 11.387594 9.219565 8.396696 7.936005 41 H 9.955148 8.997037 6.799013 5.924965 5.510116 42 H 4.147030 2.665309 1.085354 2.174116 2.898637 43 H 3.896190 3.176809 1.092358 2.117619 3.551449 16 17 18 19 20 16 C 0.000000 17 C 1.343283 0.000000 18 C 2.413389 1.449324 0.000000 19 C 2.761455 2.370263 1.346210 0.000000 20 C 2.435874 2.725091 2.350960 1.331612 0.000000 21 C 2.639191 3.731896 4.062894 3.638995 2.647107 22 C 3.119022 4.162170 4.682074 4.606657 3.880797 23 C 4.780885 5.644219 6.380784 6.665226 6.156692 24 C 4.870615 5.616751 6.050356 6.213321 5.782218 25 C 6.122593 6.695206 6.941171 7.124353 6.842248 26 C 7.179403 7.728980 8.085869 8.389281 8.137532 27 C 8.386087 8.834262 9.058041 9.357713 9.196624 28 C 8.678519 9.038170 9.038709 9.235773 9.150437 29 C 7.836158 8.180382 8.037952 8.110432 8.027533 30 C 6.530749 6.974905 6.929175 6.977692 6.794944 31 C 10.039236 10.327698 10.244860 10.444434 10.427560 32 H 5.693350 6.379426 7.082788 6.686802 5.823125 33 H 5.534263 6.145194 6.042559 4.948084 3.938657 34 H 1.081311 2.107494 3.397521 3.842434 3.423963 35 H 3.307200 2.187399 1.088138 2.159960 3.326947 36 H 3.478688 4.385363 4.379685 3.702603 2.720846 37 H 5.611956 6.424303 7.248867 7.635664 7.167247 38 H 7.219483 7.833750 8.373262 8.752796 8.446926 39 H 9.237075 9.680424 9.975661 10.339934 10.185405 40 H 8.335713 8.599769 8.279592 8.260483 8.246005 41 H 5.997079 6.426880 6.236301 6.139079 5.944884 42 H 4.301820 5.234873 5.253347 4.240133 2.941637 43 H 4.687048 5.880437 6.288112 5.528741 4.201785 21 22 23 24 25 21 C 0.000000 22 C 1.477164 0.000000 23 C 3.890438 2.425232 0.000000 24 C 3.615639 2.219928 1.365166 0.000000 25 C 4.864987 3.588963 2.538556 1.474687 0.000000 26 C 6.102816 4.727265 3.022504 2.507492 1.399720 27 C 7.283779 5.976005 4.404867 3.776893 2.420071 28 C 7.448129 6.307281 5.209760 4.268516 2.793945 29 C 6.480863 5.514339 4.953427 3.762840 2.420460 30 C 5.122284 4.130254 3.772656 2.484865 1.398688 31 C 8.823604 7.722990 6.619530 5.701923 4.227364 32 H 6.337901 7.345336 9.048283 9.481035 10.915994 33 H 5.019526 6.465213 8.791982 8.615608 9.793529 34 H 2.962827 3.091794 4.338782 4.727354 6.068582 35 H 4.893361 5.323560 6.783095 6.367546 7.076860 36 H 1.084519 2.124369 4.475477 3.905169 4.936425 37 H 4.931713 3.483132 1.079368 2.209187 2.944589 38 H 6.306281 4.852385 2.723387 2.737163 2.160892 39 H 8.228246 6.869163 5.062425 4.649648 3.401840 40 H 6.934467 6.145689 5.894099 4.629404 3.402393 41 H 4.462093 3.729464 4.040191 2.675367 2.144069 42 H 2.759669 4.148899 6.478651 6.205025 7.347166 43 H 3.049911 4.063987 6.030683 6.069182 7.336051 26 27 28 29 30 26 C 0.000000 27 C 1.383387 0.000000 28 C 2.405969 1.398598 0.000000 29 C 2.784496 2.422200 1.397581 0.000000 30 C 2.409475 2.783739 2.405494 1.384343 0.000000 31 C 3.716330 2.452056 1.433420 2.451742 3.716563 32 H 11.927859 13.251200 13.650198 12.786196 11.410727 33 H 11.077579 12.199555 12.184124 11.037144 9.789053 34 H 6.982711 8.261087 8.723908 8.021224 6.697323 35 H 8.160606 9.019063 8.928861 7.956495 6.973698 36 H 6.264961 7.324571 7.301082 6.205054 4.916466 37 H 2.911156 4.246444 5.287756 5.314788 4.315907 38 H 1.083357 2.128128 3.381384 3.867771 3.397821 39 H 2.143932 1.083520 2.155949 3.404072 3.867256 40 H 3.868132 3.404236 2.154959 1.083640 2.145428 41 H 3.387686 3.866113 3.389326 2.142917 1.082416 42 H 8.623133 9.731313 9.741065 8.639055 7.374611 43 H 8.454450 9.658021 9.884632 8.955176 7.645329 31 32 33 34 35 31 C 0.000000 32 H 15.061605 0.000000 33 H 13.471335 4.166068 0.000000 34 H 10.115222 5.612108 6.089217 0.000000 35 H 10.049607 8.116899 7.038128 4.190449 0.000000 36 H 8.614919 6.907260 4.892894 3.971780 5.141763 37 H 6.626701 9.730799 9.763320 5.043162 7.595497 38 H 4.578256 11.771585 11.295122 6.862942 8.502589 39 H 2.674297 14.053739 13.178807 9.032120 9.914215 40 H 2.673967 13.267077 11.213278 8.639603 8.140405 41 H 4.591900 10.795110 8.903902 6.310103 6.327780 42 H 11.042764 5.196856 2.571484 4.785537 6.234342 43 H 11.237791 4.801105 3.536292 4.774425 7.305703 36 37 38 39 40 36 H 0.000000 37 H 5.546389 0.000000 38 H 6.626618 2.243478 0.000000 39 H 8.326462 4.692089 2.449712 0.000000 40 H 6.515005 6.336163 4.951389 4.299446 0.000000 41 H 4.102211 4.790811 4.290687 4.949633 2.473756 42 H 2.495595 7.481458 8.870756 10.705297 8.887594 43 H 3.179520 6.904865 8.515366 10.538115 9.371995 41 42 43 41 H 0.000000 42 H 6.541945 0.000000 43 H 6.997809 1.773553 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3190796 0.0637092 0.0615536 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2858.4542548236 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-108383.chk" B after Tr= 0.012281 -0.007712 0.004747 Rot= 1.000000 0.000153 -0.000024 -0.000463 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1043 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3144 485. Error on total polarization charges = 0.01024 SCF Done: E(RCAM-B3LYP) = -1754.11931400 A.U. after 11 cycles NFock= 11 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 0.000183569 0.000009705 -0.000088380 2 9 0.000567494 0.000287776 0.000165742 3 9 0.000733570 0.000155184 -0.000185334 4 8 0.000212613 0.000495899 0.000400475 5 1 0.000076487 -0.000171082 -0.000668734 6 7 -0.000281769 -0.000218294 0.001157567 7 7 -0.000160419 -0.000047450 -0.000125989 8 7 -0.000267656 0.000196453 0.001133182 9 7 -0.000106091 -0.000353300 -0.000287747 10 7 0.001119491 -0.001457874 -0.003741908 11 6 0.000137827 0.000037911 -0.000533692 12 6 0.000412779 0.000031709 -0.000977721 13 6 0.000137900 -0.000126012 -0.000307548 14 6 -0.000274756 -0.000349055 0.000030073 15 6 -0.000422682 0.000551425 -0.000385247 16 6 0.000443470 -0.000442296 0.000133164 17 6 -0.000875150 0.000272913 -0.000250496 18 6 0.000356998 -0.000939581 0.000086118 19 6 0.000184040 0.000703805 -0.000163666 20 6 -0.000903144 -0.000417894 0.000325764 21 6 0.000268046 -0.000143422 0.000156083 22 6 -0.000119309 0.000113659 0.000313978 23 6 0.000039759 0.000117568 -0.000127212 24 6 0.000031947 0.000118567 0.000141699 25 6 -0.000014323 -0.000124474 0.000016845 26 6 0.000080382 0.000419944 0.000062642 27 6 0.000220177 0.000112843 -0.000406505 28 6 0.000027807 0.000327736 0.000191488 29 6 -0.000109571 -0.000628097 -0.000234595 30 6 0.000026785 0.000071658 0.000062619 31 6 -0.001249900 0.001364908 0.003965197 32 1 -0.000006033 -0.000050413 -0.000112542 33 1 -0.000093557 0.000196884 -0.000059770 34 1 -0.000113021 -0.000025179 0.000086306 35 1 -0.000120213 0.000084586 -0.000048162 36 1 -0.000000731 0.000124028 0.000095726 37 1 -0.000088152 -0.000019143 0.000150147 38 1 -0.000029823 -0.000182659 -0.000119193 39 1 -0.000060898 0.000040392 0.000164762 40 1 -0.000024866 0.000097114 0.000127508 41 1 0.000035153 -0.000065355 -0.000159668 42 1 -0.000100325 0.000078324 -0.000016157 43 1 0.000126095 -0.000249411 0.000033180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003965197 RMS 0.000621242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004166621 RMS 0.000319607 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.41D-05 DEPred=-4.99D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 5.0454D-01 1.3606D-01 Trust test= 1.08D+00 RLast= 4.54D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00499 0.00950 0.01040 0.01100 0.01163 Eigenvalues --- 0.01438 0.01577 0.01631 0.01639 0.01668 Eigenvalues --- 0.01748 0.01803 0.01865 0.01896 0.02034 Eigenvalues --- 0.02096 0.02115 0.02123 0.02172 0.02178 Eigenvalues --- 0.02182 0.02208 0.02209 0.02231 0.02235 Eigenvalues --- 0.02240 0.02272 0.02343 0.02398 0.02492 Eigenvalues --- 0.02515 0.02554 0.02566 0.02592 0.02715 Eigenvalues --- 0.02923 0.03376 0.04587 0.05259 0.05678 Eigenvalues --- 0.06478 0.09164 0.09284 0.11118 0.12601 Eigenvalues --- 0.13025 0.15776 0.15983 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16120 0.17545 0.17990 0.20309 0.20793 Eigenvalues --- 0.22000 0.22660 0.22967 0.23166 0.23418 Eigenvalues --- 0.23639 0.23985 0.24197 0.24503 0.24578 Eigenvalues --- 0.24859 0.24993 0.24998 0.24998 0.25000 Eigenvalues --- 0.28479 0.29655 0.30279 0.30412 0.31290 Eigenvalues --- 0.33077 0.33244 0.33497 0.34402 0.34930 Eigenvalues --- 0.35000 0.35241 0.35248 0.35353 0.35436 Eigenvalues --- 0.35470 0.35479 0.35615 0.35651 0.35796 Eigenvalues --- 0.35911 0.35982 0.36011 0.39827 0.40346 Eigenvalues --- 0.41390 0.42116 0.42751 0.45995 0.46120 Eigenvalues --- 0.47045 0.47778 0.48010 0.48482 0.48749 Eigenvalues --- 0.49955 0.50986 0.51382 0.51995 0.53952 Eigenvalues --- 0.54850 0.55549 0.57077 0.58581 0.59815 Eigenvalues --- 0.62334 0.64923 1.33558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.03304848D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.84579 -0.40519 0.08255 -0.52316 Iteration 1 RMS(Cart)= 0.01840612 RMS(Int)= 0.00007378 Iteration 2 RMS(Cart)= 0.00014545 RMS(Int)= 0.00000983 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29558 -0.00005 -0.00052 -0.00009 -0.00060 3.29497 R2 3.24036 0.00017 -0.00049 0.00088 0.00039 3.24075 R3 2.54253 -0.00065 0.00207 -0.00207 0.00000 2.54253 R4 2.55469 0.00077 -0.00169 0.00230 0.00061 2.55531 R5 1.85298 0.00069 -0.00027 0.00174 0.00147 1.85445 R6 2.60855 -0.00036 -0.00110 -0.00058 -0.00168 2.60687 R7 2.55911 -0.00035 0.00009 -0.00092 -0.00083 2.55829 R8 2.49853 -0.00060 0.00107 -0.00145 -0.00038 2.49815 R9 2.55956 0.00042 -0.00153 0.00185 0.00031 2.55987 R10 2.49241 0.00013 0.00018 0.00017 0.00034 2.49276 R11 2.52995 0.00046 -0.00106 0.00133 0.00027 2.53022 R12 2.74874 -0.00051 0.00111 -0.00211 -0.00100 2.74775 R13 2.45588 -0.00037 0.00057 -0.00092 -0.00036 2.45552 R14 2.60388 -0.00019 -0.00066 -0.00026 -0.00092 2.60296 R15 2.19064 -0.00417 0.00103 -0.00425 -0.00322 2.18742 R16 2.04177 0.00011 -0.00022 0.00053 0.00031 2.04208 R17 2.04040 0.00012 -0.00008 0.00045 0.00037 2.04077 R18 2.86473 -0.00018 -0.00027 -0.00048 -0.00075 2.86398 R19 2.05102 0.00004 0.00003 -0.00010 -0.00007 2.05095 R20 2.06426 0.00026 0.00002 0.00094 0.00096 2.06522 R21 2.95302 -0.00000 0.00481 -0.00064 0.00418 2.95720 R22 2.77618 0.00020 -0.00186 0.00072 -0.00117 2.77501 R23 2.79942 -0.00013 -0.00259 0.00041 -0.00220 2.79722 R24 2.77938 -0.00006 -0.00374 0.00167 -0.00206 2.77732 R25 2.98233 0.00023 0.00299 0.00092 0.00392 2.98625 R26 2.53844 0.00023 -0.00004 0.00053 0.00047 2.53891 R27 2.04338 0.00006 -0.00018 0.00029 0.00011 2.04349 R28 2.73883 -0.00034 -0.00272 -0.00053 -0.00325 2.73558 R29 2.54397 0.00013 0.00353 -0.00092 0.00262 2.54659 R30 2.05628 0.00013 0.00003 0.00047 0.00050 2.05678 R31 2.51638 -0.00002 0.00388 -0.00130 0.00259 2.51897 R32 2.79144 0.00006 -0.00021 0.00025 0.00004 2.79148 R33 2.04944 0.00013 -0.00006 0.00048 0.00042 2.04986 R34 2.57979 -0.00005 0.00033 -0.00021 0.00012 2.57991 R35 2.03971 0.00012 -0.00022 0.00053 0.00031 2.04002 R36 2.78676 -0.00008 0.00025 -0.00037 -0.00012 2.78663 R37 2.64509 -0.00022 0.00016 -0.00067 -0.00051 2.64457 R38 2.64314 -0.00015 -0.00057 -0.00022 -0.00079 2.64235 R39 2.61422 -0.00001 0.00044 -0.00020 0.00024 2.61447 R40 2.04725 0.00020 -0.00028 0.00083 0.00055 2.04779 R41 2.64297 -0.00011 -0.00021 -0.00023 -0.00045 2.64252 R42 2.04756 0.00012 -0.00022 0.00049 0.00027 2.04783 R43 2.64105 -0.00010 -0.00006 -0.00026 -0.00033 2.64072 R44 2.70877 0.00020 -0.00015 0.00067 0.00051 2.70929 R45 2.61603 0.00003 0.00057 -0.00010 0.00047 2.61650 R46 2.04778 0.00011 -0.00031 0.00051 0.00020 2.04798 R47 2.04547 0.00009 0.00003 0.00030 0.00033 2.04580 A1 1.55410 -0.00009 -0.00075 0.00013 -0.00063 1.55347 A2 1.86957 0.00005 -0.00052 0.00087 0.00034 1.86992 A3 1.79484 0.00064 -0.00295 0.00425 0.00130 1.79615 A4 1.79560 0.00010 -0.00144 0.00206 0.00062 1.79622 A5 1.90859 -0.00024 0.00066 -0.00102 -0.00036 1.90823 A6 2.09628 -0.00002 0.00192 -0.00102 0.00090 2.09718 A7 2.27818 0.00026 -0.00260 0.00205 -0.00054 2.27764 A8 1.95442 0.00021 -0.00067 0.00110 0.00043 1.95485 A9 1.99898 -0.00031 0.00239 -0.00343 -0.00103 1.99795 A10 2.15912 0.00011 -0.00120 0.00134 0.00014 2.15926 A11 2.12508 0.00020 -0.00119 0.00209 0.00090 2.12598 A12 1.92672 -0.00019 0.00134 -0.00184 -0.00051 1.92620 A13 2.21206 0.00002 -0.00114 0.00054 -0.00061 2.21145 A14 2.14441 0.00017 -0.00019 0.00132 0.00113 2.14553 A15 1.93361 -0.00043 0.00209 -0.00398 -0.00190 1.93171 A16 1.88813 0.00015 -0.00235 0.00181 -0.00054 1.88759 A17 1.90192 0.00010 0.00182 -0.00101 0.00081 1.90273 A18 1.96066 0.00004 -0.00177 0.00091 -0.00087 1.95980 A19 1.87529 0.00014 0.00110 0.00036 0.00145 1.87675 A20 1.90342 0.00001 -0.00076 0.00190 0.00114 1.90456 A21 1.97380 -0.00017 0.00258 -0.00325 -0.00068 1.97312 A22 2.00646 0.00013 0.00117 -0.00182 -0.00065 2.00581 A23 2.00356 0.00022 -0.00047 0.00344 0.00297 2.00653 A24 2.12778 -0.00005 -0.00439 0.00299 -0.00140 2.12638 A25 2.10462 -0.00004 -0.00065 0.00046 -0.00020 2.10443 A26 2.03832 -0.00010 -0.00026 -0.00208 -0.00233 2.03599 A27 2.15373 -0.00010 -0.00093 0.00099 0.00007 2.15380 A28 1.94079 0.00020 0.00196 0.00075 0.00268 1.94347 A29 2.08019 -0.00003 -0.00085 -0.00036 -0.00120 2.07899 A30 2.10241 -0.00012 0.00002 0.00008 0.00010 2.10252 A31 2.10205 -0.00025 -0.00182 -0.00035 -0.00223 2.09982 A32 2.08054 0.00020 0.00115 0.00067 0.00184 2.08239 A33 2.10052 0.00005 0.00067 -0.00033 0.00037 2.10089 A34 2.10826 0.00009 -0.00191 0.00109 -0.00079 2.10747 A35 2.07292 -0.00006 -0.00069 -0.00030 -0.00097 2.07195 A36 2.08630 -0.00003 0.00248 -0.00094 0.00151 2.08781 A37 2.02308 0.00045 0.00552 0.00106 0.00656 2.02964 A38 2.06645 -0.00022 -0.00201 -0.00047 -0.00249 2.06397 A39 2.17695 -0.00021 -0.00266 -0.00013 -0.00281 2.17414 A40 2.14306 -0.00054 -0.00929 0.00028 -0.00902 2.13404 A41 2.05843 -0.00017 -0.00271 0.00119 -0.00153 2.05689 A42 2.11845 -0.00004 -0.00288 -0.00048 -0.00337 2.11508 A43 2.09721 0.00021 0.00632 -0.00062 0.00567 2.10287 A44 2.18839 0.00006 0.00042 0.00058 0.00100 2.18939 A45 2.02648 0.00005 -0.00039 0.00136 0.00096 2.02744 A46 2.14923 0.00010 -0.00194 0.00030 -0.00165 2.14758 A47 1.93344 -0.00002 -0.00229 0.00004 -0.00225 1.93119 A48 1.93950 -0.00009 0.00154 -0.00129 0.00023 1.93973 A49 1.98864 -0.00000 0.00092 -0.00054 0.00038 1.98902 A50 2.19538 0.00016 -0.00058 0.00115 0.00057 2.19594 A51 2.09892 -0.00016 -0.00037 -0.00057 -0.00095 2.09797 A52 1.93362 -0.00002 0.00075 -0.00025 0.00051 1.93413 A53 2.09931 0.00013 -0.00175 0.00156 -0.00020 2.09912 A54 2.25024 -0.00012 0.00100 -0.00131 -0.00031 2.24993 A55 1.99394 -0.00011 -0.00026 -0.00043 -0.00069 1.99325 A56 2.07803 -0.00006 0.00006 -0.00033 -0.00027 2.07776 A57 2.21121 0.00017 0.00020 0.00076 0.00096 2.21217 A58 2.11960 0.00014 0.00010 0.00067 0.00077 2.12037 A59 2.08906 -0.00007 0.00005 -0.00036 -0.00031 2.08874 A60 2.07453 -0.00007 -0.00015 -0.00031 -0.00046 2.07407 A61 2.10859 0.00007 0.00007 0.00027 0.00034 2.10893 A62 2.10209 -0.00011 0.00026 -0.00087 -0.00061 2.10148 A63 2.07250 0.00005 -0.00032 0.00060 0.00027 2.07277 A64 2.08964 0.00015 -0.00022 0.00084 0.00062 2.09026 A65 2.09815 0.00007 -0.00021 0.00077 0.00056 2.09871 A66 2.09539 -0.00021 0.00043 -0.00161 -0.00118 2.09421 A67 2.09531 -0.00032 0.00038 -0.00177 -0.00139 2.09392 A68 2.09354 0.00005 0.00009 0.00030 0.00038 2.09393 A69 2.09434 0.00027 -0.00046 0.00147 0.00100 2.09534 A70 2.08904 0.00025 -0.00046 0.00152 0.00106 2.09010 A71 2.09511 -0.00024 0.00057 -0.00178 -0.00121 2.09389 A72 2.09904 -0.00001 -0.00010 0.00026 0.00016 2.09919 A73 2.10926 -0.00007 0.00038 -0.00055 -0.00017 2.10909 A74 2.07736 -0.00012 0.00042 -0.00111 -0.00070 2.07666 A75 2.09656 0.00019 -0.00080 0.00167 0.00087 2.09743 A76 3.13817 0.00031 -0.00730 0.02382 0.01652 3.15469 A77 3.14154 0.00001 0.00048 0.00044 0.00092 3.14246 D1 0.00931 0.00004 0.00114 -0.00100 0.00014 0.00945 D2 3.12673 0.00003 -0.00084 0.00084 0.00000 3.12673 D3 -0.00834 -0.00004 -0.00052 0.00030 -0.00022 -0.00856 D4 3.13740 -0.00001 -0.00017 0.00030 0.00013 3.13753 D5 -0.81084 -0.00001 -0.00521 -0.00078 -0.00599 -0.81682 D6 1.74326 -0.00017 -0.00772 -0.00278 -0.01050 1.73277 D7 2.96373 0.00001 -0.00694 -0.00179 -0.00874 2.95499 D8 -0.00876 0.00004 -0.00013 0.00186 0.00174 -0.00702 D9 3.13376 0.00000 -0.00090 0.00101 0.00011 3.13387 D10 0.00800 -0.00002 0.00107 -0.00217 -0.00110 0.00690 D11 -3.13636 0.00009 -0.00255 0.00543 0.00288 -3.13348 D12 -0.00043 0.00003 0.00147 -0.00065 0.00082 0.00039 D13 3.12521 0.00003 0.00065 -0.00010 0.00054 3.12575 D14 0.00582 -0.00005 -0.00083 -0.00079 -0.00161 0.00421 D15 -3.13668 -0.00001 -0.00007 0.00005 -0.00002 -3.13670 D16 -0.00506 -0.00001 -0.00167 0.00189 0.00021 -0.00485 D17 3.13918 -0.00011 0.00179 -0.00537 -0.00359 3.13559 D18 -3.12848 0.00000 -0.00079 0.00130 0.00050 -3.12798 D19 0.01575 -0.00010 0.00267 -0.00596 -0.00329 0.01246 D20 -0.86388 -0.00004 0.00985 -0.00201 0.00784 -0.85605 D21 -3.02013 0.00009 0.01229 -0.00179 0.01050 -3.00963 D22 1.19577 -0.00006 0.01352 -0.00454 0.00898 1.20476 D23 2.25790 -0.00005 0.00886 -0.00136 0.00750 2.26540 D24 0.10165 0.00008 0.01131 -0.00115 0.01016 0.11181 D25 -1.96563 -0.00007 0.01254 -0.00389 0.00865 -1.95698 D26 -0.00754 -0.00002 -0.00142 0.00139 -0.00003 -0.00756 D27 -3.12643 -0.00002 0.00044 -0.00036 0.00008 -3.12634 D28 0.00088 -0.00001 0.00101 -0.00117 -0.00016 0.00073 D29 -3.13961 -0.00000 0.00088 -0.00093 -0.00004 -3.13965 D30 1.14196 -0.00003 0.00989 -0.00233 0.00756 1.14952 D31 -1.36613 0.00008 0.01026 0.00186 0.01211 -1.35401 D32 -2.67324 0.00005 0.01191 -0.00018 0.01174 -2.66150 D33 -3.02729 -0.00012 0.00713 -0.00220 0.00493 -3.02236 D34 0.74781 -0.00001 0.00750 0.00199 0.00949 0.75729 D35 -0.55930 -0.00004 0.00915 -0.00004 0.00911 -0.55019 D36 -0.93385 0.00001 0.00585 0.00094 0.00678 -0.92707 D37 2.84125 0.00012 0.00621 0.00513 0.01133 2.85258 D38 1.53414 0.00009 0.00786 0.00309 0.01096 1.54509 D39 -0.03900 0.00020 0.00070 0.00415 0.00483 -0.03417 D40 -2.56791 0.00013 -0.00139 0.00460 0.00322 -2.56469 D41 2.45827 -0.00002 0.00073 -0.00055 0.00018 2.45845 D42 -0.07064 -0.00008 -0.00135 -0.00009 -0.00143 -0.07207 D43 0.09935 -0.00002 -0.00341 0.00326 -0.00015 0.09920 D44 2.66816 0.00001 0.00021 0.00420 0.00442 2.67257 D45 -2.35797 0.00004 -0.00656 0.00348 -0.00307 -2.36104 D46 0.21083 0.00006 -0.00293 0.00443 0.00150 0.21233 D47 -2.88138 0.00007 0.00488 0.00214 0.00704 -2.87434 D48 0.27324 0.00009 0.00522 0.00345 0.00867 0.28191 D49 -0.28072 0.00004 0.00584 0.00196 0.00781 -0.27291 D50 2.87389 0.00006 0.00618 0.00328 0.00944 2.88334 D51 2.28632 0.00008 0.00771 0.00276 0.01048 2.29680 D52 -0.84225 0.00010 0.00805 0.00408 0.01212 -0.83014 D53 0.07570 -0.00003 -0.00794 -0.00410 -0.01205 0.06365 D54 3.07473 -0.00001 -0.00278 -0.00345 -0.00623 3.06849 D55 -2.48280 -0.00001 -0.00931 -0.00279 -0.01209 -2.49489 D56 0.51623 0.00001 -0.00415 -0.00214 -0.00628 0.50995 D57 1.24167 -0.00008 -0.01089 -0.00344 -0.01433 1.22734 D58 -2.04249 -0.00006 -0.00574 -0.00279 -0.00852 -2.05100 D59 -0.20097 -0.00010 -0.00254 -0.00271 -0.00523 -0.20620 D60 -2.55859 -0.00004 0.00019 -0.00093 -0.00074 -2.55933 D61 2.31228 0.00005 0.00011 -0.00163 -0.00152 2.31075 D62 -0.04534 0.00011 0.00284 0.00014 0.00297 -0.04237 D63 3.13502 0.00004 0.00174 -0.00083 0.00088 3.13590 D64 -0.19834 0.00005 0.00101 -0.00176 -0.00078 -0.19912 D65 -0.01975 0.00002 0.00141 -0.00215 -0.00076 -0.02051 D66 2.93008 0.00003 0.00067 -0.00308 -0.00242 2.92766 D67 -2.83822 0.00006 -0.00813 0.00123 -0.00693 -2.84515 D68 0.48940 -0.00004 -0.01239 -0.00133 -0.01374 0.47566 D69 0.49125 0.00003 -0.00726 0.00199 -0.00531 0.48594 D70 -2.46432 -0.00007 -0.01152 -0.00057 -0.01213 -2.47644 D71 -0.26043 -0.00003 0.00851 -0.00219 0.00630 -0.25414 D72 2.68188 0.00008 0.01325 0.00052 0.01372 2.69560 D73 2.74003 0.00004 0.00303 0.00317 0.00620 2.74624 D74 -0.25400 0.00003 -0.00235 0.00236 0.00001 -0.25399 D75 -0.11426 0.00008 0.01177 0.00190 0.01368 -0.10058 D76 3.00175 0.00008 0.00970 0.00385 0.01355 3.01530 D77 1.22092 0.00005 0.01302 0.00156 0.01458 1.23550 D78 -1.94625 0.00005 0.01094 0.00351 0.01445 -1.93180 D79 -2.70696 0.00001 0.00882 0.00030 0.00912 -2.69785 D80 0.40905 0.00001 0.00675 0.00224 0.00899 0.41803 D81 0.00614 0.00004 -0.00014 0.00041 0.00026 0.00640 D82 -3.13665 0.00003 -0.00000 0.00014 0.00014 -3.13651 D83 -3.14006 0.00001 -0.00054 0.00041 -0.00013 -3.14019 D84 0.00033 -0.00000 -0.00040 0.00015 -0.00025 0.00008 D85 -3.10805 -0.00004 -0.00497 -0.00214 -0.00711 -3.11516 D86 0.03351 -0.00003 -0.00504 -0.00186 -0.00690 0.02661 D87 0.03480 -0.00002 -0.00512 -0.00186 -0.00698 0.02782 D88 -3.10683 -0.00002 -0.00518 -0.00159 -0.00677 -3.11360 D89 -3.13946 -0.00000 -0.00020 -0.00017 -0.00037 -3.13984 D90 0.00428 -0.00001 -0.00042 -0.00024 -0.00066 0.00362 D91 0.00217 -0.00001 -0.00014 -0.00044 -0.00058 0.00159 D92 -3.13728 -0.00001 -0.00036 -0.00051 -0.00086 -3.13814 D93 3.14019 0.00000 0.00010 0.00011 0.00021 3.14040 D94 -0.00153 0.00000 0.00017 0.00023 0.00040 -0.00113 D95 -0.00144 0.00001 0.00004 0.00037 0.00041 -0.00102 D96 3.14003 0.00001 0.00011 0.00049 0.00060 3.14063 D97 -0.00133 0.00000 0.00014 0.00020 0.00033 -0.00099 D98 3.14156 0.00000 -0.00001 0.00009 0.00008 -3.14155 D99 3.13815 0.00001 0.00035 0.00026 0.00061 3.13877 D100 -0.00215 0.00000 0.00021 0.00015 0.00036 -0.00179 D101 -0.00027 0.00000 -0.00004 0.00013 0.00008 -0.00019 D102 -3.14122 0.00000 -0.00022 0.00014 -0.00008 -3.14130 D103 3.14003 0.00000 0.00010 0.00023 0.00034 3.14037 D104 -0.00092 0.00000 -0.00007 0.00025 0.00017 -0.00075 D105 0.00099 -0.00000 -0.00006 -0.00019 -0.00025 0.00074 D106 -3.14099 -0.00000 0.00005 -0.00028 -0.00022 -3.14121 D107 -3.14124 -0.00000 0.00012 -0.00020 -0.00008 -3.14133 D108 -0.00004 -0.00000 0.00023 -0.00029 -0.00006 -0.00010 D109 -0.00012 0.00000 0.00006 -0.00006 -0.00000 -0.00013 D110 -3.14159 -0.00000 -0.00001 -0.00018 -0.00019 3.14140 D111 -3.14133 0.00000 -0.00005 0.00002 -0.00003 -3.14135 D112 0.00039 -0.00000 -0.00012 -0.00010 -0.00022 0.00018 Item Value Threshold Converged? Maximum Force 0.004167 0.000002 NO RMS Force 0.000320 0.000001 NO Maximum Displacement 0.091538 0.000006 NO RMS Displacement 0.018400 0.000004 NO Predicted change in Energy=-3.519356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.710806 5.279662 7.308236 2 9 0 -1.136148 7.891784 3.791286 3 9 0 3.821205 9.708166 3.919545 4 8 0 3.136366 5.673163 4.873225 5 1 0 3.375425 5.424678 3.954466 6 7 0 5.347981 7.402505 0.976523 7 7 0 4.494863 6.005511 2.516982 8 7 0 5.005421 7.109111 3.113984 9 7 0 2.014500 7.545071 8.467863 10 7 0 -0.432357 9.387733 15.433534 11 6 0 4.721821 6.230887 1.237238 12 6 0 5.504273 7.927977 2.179453 13 6 0 4.932519 7.258082 4.558539 14 6 0 3.526982 6.983709 5.054609 15 6 0 2.380594 8.039315 4.911979 16 6 0 1.039950 7.520140 4.559553 17 6 0 0.083418 8.355103 4.120273 18 6 0 0.278979 9.785607 4.225034 19 6 0 1.555566 10.216711 4.202829 20 6 0 2.588377 9.392070 4.376369 21 6 0 3.033505 7.612728 6.286367 22 6 0 2.281604 6.926496 7.356792 23 6 0 1.071288 5.486263 8.885995 24 6 0 1.325855 6.744048 9.351854 25 6 0 0.940387 7.293358 10.664936 26 6 0 0.267587 6.515277 11.613824 27 6 0 -0.089480 7.045166 12.840949 28 6 0 0.225068 8.374191 13.141225 29 6 0 0.897914 9.161470 12.203024 30 6 0 1.249645 8.620591 10.977938 31 6 0 -0.142496 8.927785 14.411619 32 1 0 4.424508 5.526707 0.473381 33 1 0 5.961720 8.877558 2.414583 34 1 0 0.834595 6.464459 4.672363 35 1 0 -0.577678 10.405216 4.483578 36 1 0 3.639398 8.417751 6.688224 37 1 0 0.553800 4.674236 9.374059 38 1 0 0.018150 5.482796 11.399224 39 1 0 -0.610247 6.434065 13.568741 40 1 0 1.141990 10.191372 12.435905 41 1 0 1.770877 9.224415 10.246009 42 1 0 5.271060 8.257384 4.812890 43 1 0 5.595412 6.525680 5.026000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.224679 0.000000 3 F 5.962269 5.281196 0.000000 4 O 2.848920 4.934293 4.202351 0.000000 5 H 3.746967 5.144661 4.306763 0.981331 0.000000 6 N 7.604347 7.085634 4.038377 4.802723 4.083004 7 N 5.588734 6.073727 4.016298 2.740045 1.912294 8 N 5.638539 6.228176 2.967554 2.941128 2.490103 9 N 2.563014 5.649528 5.350735 4.205241 5.169036 10 N 9.353601 11.759045 12.278739 11.749637 12.726901 11 C 6.843103 6.602844 4.483007 4.005636 3.137848 12 C 6.907126 6.833338 3.004948 4.236458 3.734859 13 C 4.674871 6.149713 2.765183 2.416021 2.480084 14 C 3.358736 4.915827 2.966075 1.379497 1.914122 15 C 3.715689 3.693940 2.417716 2.484224 2.956831 16 C 3.609023 2.337468 3.596171 2.811526 3.195550 17 C 4.719093 1.345450 3.980217 4.132824 4.410465 18 C 5.644449 2.403599 3.556218 5.049456 5.355268 19 C 5.834561 3.580499 2.339228 4.857179 5.131973 20 C 5.126195 4.057741 1.352209 3.791758 4.066651 21 C 2.870007 4.867167 3.257788 2.401971 3.215934 22 C 1.743625 5.032459 4.682171 2.910252 3.876560 23 C 1.714932 6.051063 7.074753 4.516836 5.443604 24 C 2.543420 6.188593 6.672537 4.948017 5.922269 25 C 3.989480 7.205358 7.722093 6.402443 7.379145 26 C 4.706135 8.065813 9.056747 7.373922 8.337495 27 C 6.080209 9.149245 10.098340 8.704775 9.674767 28 C 6.768107 9.460813 9.987546 9.172297 10.149921 29 C 6.299854 8.746819 8.801166 8.420505 9.388311 30 C 4.984093 7.607308 7.590563 7.036659 8.003871 31 C 8.197657 10.716908 11.242933 10.598324 11.575819 32 H 7.358019 6.893691 5.452028 4.586870 3.637160 33 H 7.413701 7.297039 2.745291 4.929065 4.580671 34 H 3.019821 2.587930 4.473053 2.442263 2.837665 35 H 6.283881 2.666177 4.489341 6.028124 6.380655 36 H 3.735169 5.610234 3.060034 3.328667 4.062216 37 H 2.443937 6.661523 8.109754 5.284412 6.156031 38 H 4.431989 8.063272 9.394817 7.235205 8.166951 39 H 6.775976 9.899502 11.111458 9.498847 10.456516 40 H 7.123301 9.230788 8.940921 9.032490 9.982204 41 H 4.918861 7.203482 6.667984 6.583522 7.523037 42 H 5.269628 6.498434 2.237166 3.352425 3.514903 43 H 4.674540 6.978872 3.807921 2.607111 2.699765 6 7 8 9 10 6 N 0.000000 7 N 2.247758 0.000000 8 N 2.184529 1.354627 0.000000 9 N 8.200768 6.628381 6.148145 0.000000 10 N 15.695815 14.232156 13.657703 7.609408 0.000000 11 C 1.353787 1.319109 2.091383 7.831897 15.429390 12 C 1.321963 2.197433 1.338934 7.202030 14.596066 13 C 3.608920 2.434837 1.454044 4.886718 12.311898 14 C 4.485779 2.886731 2.442853 3.775319 11.365641 15 C 4.969781 3.787150 3.314782 3.608686 10.974245 16 C 5.604558 4.289828 4.240704 4.028059 11.130995 17 C 6.205339 5.248998 5.176024 4.825636 11.371993 18 C 6.475089 5.914410 5.544124 5.102316 11.238095 19 C 5.719371 5.405160 4.769094 5.053592 11.435374 20 C 4.809651 4.308225 3.556349 4.525601 11.462362 21 C 5.796157 4.350515 3.769097 2.408708 9.941505 22 C 7.094863 5.400971 5.045190 1.299407 8.868881 23 C 9.193576 7.249470 7.171272 2.302862 7.768699 24 C 9.314356 7.569909 7.251448 1.377429 6.860555 25 C 10.644442 8.982316 8.577606 2.458497 5.386127 26 C 11.821579 10.044016 9.749204 3.742893 4.830229 27 C 13.055967 11.343781 10.980708 4.878577 3.510938 28 C 13.235119 11.692576 11.180239 5.072456 2.591169 29 C 12.203744 10.803589 10.183046 4.220300 3.501002 30 C 10.876966 9.431747 8.844896 2.835881 4.823897 31 C 14.593616 13.096839 12.547716 6.472462 1.157532 32 H 2.150483 2.100121 3.132770 8.590324 16.195766 33 H 2.149528 3.226579 2.128632 7.348351 14.513359 34 H 5.908453 4.272454 4.498878 4.118947 11.222901 35 H 7.511934 6.996827 6.626545 5.547463 10.998087 36 H 6.047603 4.893872 4.043976 2.563002 9.695386 37 H 10.047200 8.020210 8.058168 3.346122 7.739948 38 H 11.862760 9.960342 9.806272 4.102593 5.632685 39 H 13.964323 12.181428 11.886688 5.843166 3.497607 40 H 12.521404 11.276002 10.551049 4.848663 3.479970 41 H 10.101406 8.804505 8.111878 2.457916 5.638380 42 H 3.931214 3.308263 2.067698 4.946858 12.108045 43 H 4.150700 2.788719 2.084295 5.070356 12.362933 11 12 13 14 15 11 C 0.000000 12 C 2.092872 0.000000 13 C 3.482896 2.536870 0.000000 14 C 4.070222 3.614947 1.515553 0.000000 15 C 4.717572 4.151683 2.692130 1.564880 0.000000 16 C 5.124074 5.075568 3.901380 2.591942 1.480227 17 C 5.859947 5.773638 4.990923 3.822543 2.450212 18 C 6.426649 5.910913 5.306132 4.369021 2.817484 19 C 5.891239 4.992459 4.503756 3.881276 2.434054 20 C 4.939516 3.933506 3.175231 2.672301 1.469694 21 C 5.500328 4.803210 2.591798 1.468473 1.580257 22 C 6.624762 6.180081 3.868788 2.618069 2.687987 23 C 8.507899 8.401847 6.064266 4.790856 4.901547 24 C 8.811522 8.384761 6.020642 4.834120 4.743699 25 C 10.213207 9.655839 7.295646 6.185639 5.977220 26 C 11.295779 10.882369 8.490606 7.339372 7.190425 27 C 12.588002 12.072155 9.688350 8.585433 8.364099 28 C 12.904241 12.174956 9.852324 8.844740 8.513455 29 C 11.977439 11.100091 8.850936 7.921772 7.524420 30 C 10.613573 9.797699 7.525202 6.553737 6.197805 31 C 14.300321 13.509682 11.208340 10.237096 9.869069 32 H 1.080621 3.137303 4.465898 4.890404 5.494719 33 H 3.150930 1.079930 2.877239 4.060092 4.445683 34 H 5.192800 5.492029 4.175616 2.768515 2.219842 35 H 7.486552 6.959587 6.346049 5.374106 3.812138 36 H 5.972208 4.903739 2.748191 2.176651 2.209716 37 H 9.273803 9.319676 7.002762 5.729845 5.879718 38 H 11.222751 11.003665 8.607999 7.403971 7.362152 39 H 13.436451 13.012879 10.610608 9.482047 9.298467 40 H 12.406078 11.373094 9.220910 8.394094 7.923064 41 H 9.941189 8.982668 6.797776 5.920752 5.498008 42 H 4.146522 2.664186 1.085314 2.173127 2.900373 43 H 3.899331 3.174519 1.092868 2.118729 3.555157 16 17 18 19 20 16 C 0.000000 17 C 1.343534 0.000000 18 C 2.413156 1.447606 0.000000 19 C 2.768502 2.374788 1.347597 0.000000 20 C 2.436248 2.723179 2.347571 1.332984 0.000000 21 C 2.639076 3.734448 4.069142 3.647762 2.648074 22 C 3.117477 4.165092 4.689662 4.615206 3.880217 23 C 4.780768 5.649623 6.390358 6.674107 6.155779 24 C 4.863148 5.613251 6.052381 6.214871 5.775936 25 C 6.110405 6.685381 6.936938 7.119218 6.831291 26 C 7.167219 7.718301 8.080185 8.383456 8.126669 27 C 8.371543 8.820205 9.048744 9.347834 9.183027 28 C 8.662478 9.022084 9.027373 9.222799 9.134769 29 C 7.819001 8.163607 8.026266 8.096243 8.010453 30 C 6.515415 6.961188 6.921067 6.967301 6.779977 31 C 10.022118 10.309743 10.231325 10.429005 10.410546 32 H 5.667963 6.335985 7.028409 6.643474 5.791868 33 H 5.537806 6.143026 6.032895 4.940176 3.936086 34 H 1.081369 2.107985 3.396886 3.849630 3.425532 35 H 3.308498 2.184492 1.088404 2.159881 3.325938 36 H 3.477654 4.386717 4.385288 3.708881 2.720039 37 H 5.613820 6.432130 7.260447 7.646187 7.167591 38 H 7.209435 7.825441 8.369661 8.749954 8.438541 39 H 9.223241 9.666700 9.966364 10.330511 10.172546 40 H 8.317620 8.581502 8.266065 8.243496 8.227213 41 H 5.981186 6.413101 6.228389 6.127890 5.928666 42 H 4.302325 5.234587 5.253752 4.244529 2.945310 43 H 4.686017 5.877857 6.287537 5.533685 4.204815 21 22 23 24 25 21 C 0.000000 22 C 1.477186 0.000000 23 C 3.889757 2.424376 0.000000 24 C 3.614953 2.219689 1.365229 0.000000 25 C 4.863641 3.588491 2.539164 1.474623 0.000000 26 C 6.102171 4.727334 3.024211 2.507742 1.399448 27 C 7.282699 5.975960 4.406724 3.777251 2.420177 28 C 7.446893 6.307521 5.211832 4.269476 2.794975 29 C 6.478131 5.513227 4.953774 3.762477 2.420198 30 C 5.119451 4.128873 3.772538 2.484224 1.398270 31 C 8.822476 7.723472 6.621923 5.703156 4.228667 32 H 6.330654 7.343894 9.056367 9.482133 10.914575 33 H 5.016468 6.463383 8.791836 8.612133 9.787329 34 H 2.959516 3.084392 4.332158 4.713507 6.050554 35 H 4.908023 5.341568 6.804151 6.381826 7.085011 36 H 1.084739 2.124719 4.474261 3.904957 4.935906 37 H 4.931279 3.482434 1.079531 2.209227 2.945439 38 H 6.306368 4.852706 2.724964 2.737256 2.160517 39 H 8.227949 6.869760 5.064977 4.650453 3.402195 40 H 6.931381 6.144552 5.894480 4.629170 3.402273 41 H 4.457637 3.726775 4.038916 2.673908 2.143408 42 H 2.755606 4.144822 6.473591 6.201373 7.343740 43 H 3.055088 4.071187 6.037189 6.081925 7.352291 26 27 28 29 30 26 C 0.000000 27 C 1.383515 0.000000 28 C 2.406309 1.398361 0.000000 29 C 2.783308 2.420875 1.397408 0.000000 30 C 2.408554 2.783169 2.406300 1.384594 0.000000 31 C 3.716991 2.452361 1.433692 2.452541 3.717875 32 H 11.931752 13.252869 13.646161 12.776262 11.401648 33 H 11.073822 12.193596 12.174703 11.024351 9.777562 34 H 6.964765 8.241173 8.702886 7.999295 6.676934 35 H 8.166180 9.020750 8.928847 7.957017 6.978589 36 H 6.264986 7.324244 7.300737 6.203376 4.914642 37 H 2.913400 4.249052 5.290488 5.315705 4.316288 38 H 1.083646 2.128650 3.381944 3.866874 3.397031 39 H 2.144502 1.083663 2.155136 3.402715 3.866828 40 H 3.867049 3.402821 2.154152 1.083746 2.145836 41 H 3.386772 3.865717 3.390381 2.143813 1.082593 42 H 8.621042 9.729059 9.738421 8.634573 7.369634 43 H 8.472617 9.677876 9.905274 8.973491 7.661586 31 32 33 34 35 31 C 0.000000 32 H 15.056538 0.000000 33 H 13.460789 4.166472 0.000000 34 H 10.093354 5.603418 6.099838 0.000000 35 H 10.046800 8.056265 7.026963 4.190432 0.000000 36 H 8.614737 6.899188 4.885551 3.968118 5.156957 37 H 6.629821 9.743261 9.764621 5.038818 7.618476 38 H 4.579114 11.781000 11.294875 6.846964 8.509488 39 H 2.673552 14.059178 13.174849 9.012993 9.915205 40 H 2.673949 13.252773 11.197446 8.617247 8.138948 41 H 4.593615 10.780494 8.889022 6.289635 6.333689 42 H 11.040454 5.196593 2.571673 4.787123 6.239340 43 H 11.259820 4.805757 3.533413 4.774325 7.311092 36 37 38 39 40 36 H 0.000000 37 H 5.545136 0.000000 38 H 6.627286 2.245437 0.000000 39 H 8.326825 4.695462 2.450836 0.000000 40 H 6.512957 6.337165 4.950597 4.297791 0.000000 41 H 4.098770 4.790168 4.289717 4.949380 2.475105 42 H 2.490967 7.476346 8.869679 10.704167 8.882561 43 H 3.188873 6.910232 8.532962 10.559215 9.390258 41 42 43 41 H 0.000000 42 H 6.534923 0.000000 43 H 7.011329 1.774660 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3198139 0.0637882 0.0616506 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4853212519 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.024067 -0.014491 0.011214 Rot= 1.000000 0.000311 0.000037 -0.000725 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36039468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3126 2938. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1160 226. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11933660 A.U. after 11 cycles NFock= 11 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 0.000065926 0.000104229 -0.000019539 2 9 0.000497427 0.000250245 0.000079420 3 9 0.000623853 0.000069408 0.000005231 4 8 0.000061085 -0.000130605 0.000226236 5 1 -0.000032969 0.000192317 -0.000120618 6 7 0.000125354 0.000052451 0.000600175 7 7 0.000043903 -0.000310302 0.000053114 8 7 -0.000081639 0.000101858 0.000371555 9 7 0.000073883 -0.000058572 -0.000269880 10 7 -0.000231742 -0.000463064 0.000111100 11 6 -0.000091161 0.000138767 -0.000051675 12 6 0.000129996 0.000028125 -0.000958361 13 6 0.000221941 -0.000011741 -0.000349904 14 6 -0.000192301 0.000086336 0.000124881 15 6 -0.000068667 0.000077047 -0.000043644 16 6 0.000413901 -0.000093233 0.000113053 17 6 -0.000884621 -0.000138942 -0.000241253 18 6 0.000113239 -0.000064547 0.000097715 19 6 0.000216291 -0.000167017 -0.000230039 20 6 -0.000784488 0.000066094 0.000289168 21 6 -0.000022019 -0.000175470 -0.000130039 22 6 -0.000043150 0.000318156 0.000100821 23 6 -0.000046278 -0.000177957 0.000049984 24 6 -0.000091112 -0.000121312 0.000041846 25 6 -0.000079323 -0.000237249 0.000006710 26 6 -0.000081183 -0.000025631 0.000150991 27 6 0.000093449 -0.000150651 -0.000322805 28 6 -0.000259102 -0.000442834 0.000174116 29 6 0.000056785 -0.000089444 -0.000195857 30 6 0.000050766 0.000418970 0.000247647 31 6 0.000491725 0.000975603 -0.000241129 32 1 0.000009351 -0.000004768 0.000033132 33 1 -0.000061920 -0.000007129 0.000006645 34 1 -0.000029643 0.000037504 0.000085724 35 1 -0.000070333 -0.000016922 0.000044190 36 1 0.000047671 -0.000086455 -0.000014299 37 1 -0.000021234 0.000045907 0.000097991 38 1 -0.000008661 -0.000015922 -0.000023309 39 1 -0.000021573 -0.000024237 0.000014327 40 1 0.000008931 0.000063540 0.000021581 41 1 -0.000021187 -0.000032264 0.000025954 42 1 0.000057774 0.000030378 0.000041493 43 1 -0.000178945 -0.000010669 -0.000002450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975603 RMS 0.000238616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001154944 RMS 0.000138900 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.26D-05 DEPred=-3.52D-05 R= 6.42D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.0454D-01 2.1911D-01 Trust test= 6.42D-01 RLast= 7.30D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.01020 0.01041 0.01102 0.01175 Eigenvalues --- 0.01440 0.01582 0.01617 0.01636 0.01658 Eigenvalues --- 0.01751 0.01803 0.01859 0.01975 0.02047 Eigenvalues --- 0.02115 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02260 0.02340 0.02398 0.02481 0.02499 Eigenvalues --- 0.02537 0.02555 0.02585 0.02670 0.02837 Eigenvalues --- 0.03077 0.04331 0.04793 0.05427 0.05686 Eigenvalues --- 0.06488 0.09150 0.09268 0.10966 0.12477 Eigenvalues --- 0.12901 0.15796 0.15939 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16049 Eigenvalues --- 0.16266 0.17563 0.17951 0.20375 0.20863 Eigenvalues --- 0.22006 0.22709 0.22939 0.23184 0.23480 Eigenvalues --- 0.23722 0.23993 0.24195 0.24501 0.24612 Eigenvalues --- 0.24858 0.24981 0.24997 0.25000 0.25781 Eigenvalues --- 0.29100 0.29975 0.30401 0.30536 0.31288 Eigenvalues --- 0.33033 0.33229 0.33385 0.34490 0.34927 Eigenvalues --- 0.34997 0.35242 0.35254 0.35367 0.35425 Eigenvalues --- 0.35475 0.35478 0.35625 0.35653 0.35799 Eigenvalues --- 0.35915 0.35993 0.36017 0.39472 0.40340 Eigenvalues --- 0.41324 0.42129 0.42743 0.45982 0.46291 Eigenvalues --- 0.47064 0.47672 0.48067 0.48542 0.49019 Eigenvalues --- 0.50073 0.50862 0.51532 0.52109 0.54118 Eigenvalues --- 0.54814 0.55864 0.57654 0.58606 0.59899 Eigenvalues --- 0.62490 0.64936 1.32254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.54629269D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57034 1.18384 -0.30170 -0.19084 -0.26164 Iteration 1 RMS(Cart)= 0.00497892 RMS(Int)= 0.00002499 Iteration 2 RMS(Cart)= 0.00002455 RMS(Int)= 0.00000912 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29497 0.00002 -0.00016 0.00003 -0.00013 3.29484 R2 3.24075 0.00003 -0.00043 0.00052 0.00009 3.24084 R3 2.54253 -0.00056 0.00139 -0.00161 -0.00022 2.54231 R4 2.55531 0.00058 -0.00139 0.00181 0.00042 2.55572 R5 1.85445 0.00006 -0.00065 0.00096 0.00031 1.85475 R6 2.60687 -0.00008 -0.00017 -0.00029 -0.00046 2.60641 R7 2.55829 -0.00003 0.00031 -0.00050 -0.00018 2.55810 R8 2.49815 -0.00053 0.00078 -0.00108 -0.00029 2.49785 R9 2.55987 0.00013 -0.00122 0.00135 0.00014 2.56001 R10 2.49276 -0.00003 0.00002 0.00003 0.00005 2.49281 R11 2.53022 0.00042 -0.00076 0.00100 0.00024 2.53046 R12 2.74775 -0.00005 0.00103 -0.00127 -0.00024 2.74751 R13 2.45552 -0.00020 0.00050 -0.00065 -0.00015 2.45537 R14 2.60296 0.00022 -0.00026 0.00021 -0.00004 2.60292 R15 2.18742 -0.00003 0.00158 -0.00218 -0.00060 2.18682 R16 2.04208 -0.00002 -0.00025 0.00029 0.00004 2.04212 R17 2.04077 -0.00003 -0.00020 0.00025 0.00005 2.04082 R18 2.86398 0.00024 0.00016 -0.00012 0.00004 2.86402 R19 2.05095 0.00006 -0.00000 0.00004 0.00004 2.05099 R20 2.06522 -0.00010 -0.00025 0.00034 0.00009 2.06531 R21 2.95720 -0.00002 0.00246 -0.00154 0.00092 2.95812 R22 2.77501 -0.00006 -0.00086 0.00042 -0.00045 2.77456 R23 2.79722 -0.00012 -0.00093 0.00025 -0.00069 2.79653 R24 2.77732 -0.00013 -0.00151 0.00075 -0.00074 2.77657 R25 2.98625 -0.00014 0.00060 0.00034 0.00095 2.98720 R26 2.53891 0.00027 -0.00021 0.00049 0.00026 2.53917 R27 2.04349 -0.00002 -0.00014 0.00014 -0.00000 2.04349 R28 2.73558 -0.00003 -0.00082 -0.00002 -0.00084 2.73473 R29 2.54659 0.00009 0.00145 -0.00069 0.00076 2.54735 R30 2.05678 0.00006 -0.00015 0.00031 0.00016 2.05695 R31 2.51897 -0.00021 0.00172 -0.00113 0.00060 2.51958 R32 2.79148 -0.00003 -0.00019 0.00017 -0.00002 2.79146 R33 2.04986 -0.00004 -0.00015 0.00019 0.00004 2.04990 R34 2.57991 -0.00004 0.00021 -0.00020 0.00001 2.57992 R35 2.04002 0.00002 -0.00025 0.00033 0.00008 2.04010 R36 2.78663 -0.00004 0.00022 -0.00027 -0.00005 2.78658 R37 2.64457 -0.00001 0.00025 -0.00035 -0.00010 2.64447 R38 2.64235 0.00029 -0.00021 0.00025 0.00004 2.64238 R39 2.61447 -0.00021 0.00028 -0.00037 -0.00009 2.61438 R40 2.04779 0.00002 -0.00035 0.00047 0.00012 2.04791 R41 2.64252 0.00017 -0.00005 0.00008 0.00003 2.64255 R42 2.04783 0.00003 -0.00023 0.00031 0.00008 2.04790 R43 2.64072 0.00001 0.00004 -0.00010 -0.00006 2.64066 R44 2.70929 0.00002 -0.00025 0.00036 0.00011 2.70940 R45 2.61650 -0.00027 0.00030 -0.00037 -0.00008 2.61643 R46 2.04798 0.00007 -0.00028 0.00037 0.00009 2.04808 R47 2.04580 -0.00005 -0.00006 0.00008 0.00002 2.04583 A1 1.55347 0.00012 -0.00046 0.00051 0.00005 1.55352 A2 1.86992 -0.00034 -0.00040 -0.00026 -0.00066 1.86926 A3 1.79615 0.00018 -0.00261 0.00301 0.00040 1.79655 A4 1.79622 -0.00010 -0.00135 0.00141 0.00006 1.79628 A5 1.90823 -0.00007 0.00061 -0.00066 -0.00005 1.90818 A6 2.09718 -0.00038 0.00069 -0.00097 -0.00028 2.09690 A7 2.27764 0.00045 -0.00130 0.00164 0.00034 2.27797 A8 1.95485 0.00001 -0.00062 0.00072 0.00009 1.95494 A9 1.99795 0.00004 0.00219 -0.00240 -0.00021 1.99773 A10 2.15926 0.00000 -0.00100 0.00109 0.00008 2.15934 A11 2.12598 -0.00004 -0.00118 0.00131 0.00013 2.12611 A12 1.92620 -0.00005 0.00116 -0.00136 -0.00021 1.92600 A13 2.21145 0.00004 -0.00070 0.00066 -0.00004 2.21141 A14 2.14553 0.00001 -0.00045 0.00070 0.00025 2.14578 A15 1.93171 -0.00004 0.00209 -0.00263 -0.00055 1.93117 A16 1.88759 0.00013 -0.00064 0.00122 0.00058 1.88817 A17 1.90273 -0.00006 0.00004 -0.00026 -0.00022 1.90251 A18 1.95980 0.00004 -0.00038 0.00050 0.00013 1.95993 A19 1.87675 -0.00009 -0.00016 -0.00008 -0.00024 1.87650 A20 1.90456 0.00002 -0.00097 0.00126 0.00030 1.90486 A21 1.97312 -0.00012 0.00139 -0.00168 -0.00029 1.97282 A22 2.00581 0.00004 0.00109 -0.00116 -0.00006 2.00575 A23 2.00653 -0.00008 -0.00162 0.00204 0.00042 2.00695 A24 2.12638 0.00005 -0.00144 0.00066 -0.00078 2.12560 A25 2.10443 0.00021 -0.00019 0.00096 0.00077 2.10520 A26 2.03599 -0.00006 0.00007 -0.00076 -0.00069 2.03530 A27 2.15380 -0.00001 0.00087 -0.00112 -0.00025 2.15355 A28 1.94347 0.00009 0.00032 0.00062 0.00092 1.94439 A29 2.07899 -0.00010 -0.00022 0.00008 -0.00014 2.07885 A30 2.10252 0.00002 -0.00072 0.00055 -0.00016 2.10236 A31 2.09982 0.00000 -0.00030 -0.00012 -0.00046 2.09935 A32 2.08239 0.00000 0.00008 0.00030 0.00040 2.08279 A33 2.10089 -0.00001 0.00022 -0.00019 0.00006 2.10094 A34 2.10747 0.00017 -0.00111 0.00107 -0.00001 2.10745 A35 2.07195 0.00000 -0.00023 -0.00002 -0.00024 2.07171 A36 2.08781 -0.00017 0.00126 -0.00098 0.00025 2.08805 A37 2.02964 0.00008 0.00155 0.00025 0.00179 2.03142 A38 2.06397 -0.00009 -0.00058 -0.00023 -0.00081 2.06315 A39 2.17414 0.00002 -0.00097 0.00031 -0.00067 2.17347 A40 2.13404 -0.00001 -0.00308 0.00081 -0.00228 2.13176 A41 2.05689 -0.00020 -0.00071 -0.00006 -0.00078 2.05611 A42 2.11508 0.00017 -0.00129 0.00072 -0.00058 2.11451 A43 2.10287 0.00003 0.00242 -0.00078 0.00162 2.10449 A44 2.18939 -0.00007 -0.00004 0.00005 0.00002 2.18941 A45 2.02744 -0.00001 -0.00052 0.00060 0.00008 2.02752 A46 2.14758 -0.00004 -0.00092 0.00040 -0.00052 2.14706 A47 1.93119 -0.00001 -0.00078 0.00043 -0.00035 1.93084 A48 1.93973 0.00006 0.00088 -0.00057 0.00029 1.94002 A49 1.98902 -0.00006 0.00064 -0.00067 -0.00003 1.98899 A50 2.19594 -0.00019 -0.00059 0.00048 -0.00012 2.19582 A51 2.09797 0.00025 -0.00006 0.00019 0.00014 2.09810 A52 1.93413 -0.00015 0.00049 -0.00059 -0.00010 1.93403 A53 2.09912 0.00019 -0.00122 0.00146 0.00024 2.09936 A54 2.24993 -0.00003 0.00074 -0.00087 -0.00014 2.24979 A55 1.99325 0.00007 -0.00003 0.00002 -0.00001 1.99324 A56 2.07776 0.00002 0.00008 -0.00010 -0.00002 2.07774 A57 2.21217 -0.00009 -0.00005 0.00008 0.00004 2.21221 A58 2.12037 -0.00008 -0.00008 0.00011 0.00003 2.12040 A59 2.08874 0.00001 0.00009 -0.00014 -0.00004 2.08870 A60 2.07407 0.00007 -0.00001 0.00002 0.00001 2.07408 A61 2.10893 -0.00008 -0.00003 -0.00001 -0.00004 2.10889 A62 2.10148 0.00002 0.00033 -0.00042 -0.00009 2.10140 A63 2.07277 0.00005 -0.00030 0.00043 0.00013 2.07290 A64 2.09026 0.00003 -0.00031 0.00046 0.00015 2.09041 A65 2.09871 -0.00002 -0.00028 0.00034 0.00006 2.09877 A66 2.09421 -0.00000 0.00059 -0.00080 -0.00021 2.09401 A67 2.09392 0.00003 0.00061 -0.00083 -0.00021 2.09371 A68 2.09393 0.00020 -0.00001 0.00033 0.00032 2.09424 A69 2.09534 -0.00024 -0.00060 0.00050 -0.00010 2.09524 A70 2.09010 -0.00002 -0.00060 0.00076 0.00017 2.09027 A71 2.09389 -0.00000 0.00070 -0.00092 -0.00022 2.09367 A72 2.09919 0.00002 -0.00010 0.00015 0.00005 2.09925 A73 2.10909 -0.00003 0.00034 -0.00041 -0.00007 2.10902 A74 2.07666 0.00001 0.00044 -0.00054 -0.00010 2.07656 A75 2.09743 0.00003 -0.00077 0.00095 0.00018 2.09761 A76 3.15469 -0.00115 -0.01126 -0.00659 -0.01785 3.13684 A77 3.14246 -0.00004 -0.00045 -0.00012 -0.00057 3.14189 D1 0.00945 -0.00000 -0.00104 0.00135 0.00031 0.00976 D2 3.12673 -0.00002 -0.00158 0.00125 -0.00033 3.12640 D3 -0.00856 0.00001 0.00153 -0.00179 -0.00026 -0.00882 D4 3.13753 0.00001 0.00048 -0.00045 0.00003 3.13757 D5 -0.81682 -0.00003 -0.00268 0.00043 -0.00224 -0.81907 D6 1.73277 -0.00007 -0.00168 -0.00250 -0.00418 1.72858 D7 2.95499 -0.00013 -0.00203 -0.00173 -0.00376 2.95123 D8 -0.00702 -0.00007 -0.00117 0.00079 -0.00038 -0.00740 D9 3.13387 0.00001 -0.00035 0.00049 0.00014 3.13401 D10 0.00690 0.00004 0.00079 -0.00055 0.00024 0.00714 D11 -3.13348 0.00004 -0.00240 0.00321 0.00080 -3.13268 D12 0.00039 -0.00004 -0.00048 0.00029 -0.00018 0.00021 D13 3.12575 0.00002 -0.00034 0.00099 0.00064 3.12639 D14 0.00421 0.00007 0.00104 -0.00069 0.00035 0.00456 D15 -3.13670 -0.00001 0.00024 -0.00039 -0.00016 -3.13686 D16 -0.00485 -0.00001 -0.00022 0.00018 -0.00004 -0.00488 D17 3.13559 0.00000 0.00282 -0.00340 -0.00058 3.13501 D18 -3.12798 -0.00006 -0.00040 -0.00057 -0.00097 -3.12895 D19 0.01246 -0.00005 0.00264 -0.00415 -0.00151 0.01094 D20 -0.85605 0.00002 0.00560 -0.00483 0.00076 -0.85528 D21 -3.00963 -0.00009 0.00516 -0.00459 0.00057 -3.00906 D22 1.20476 -0.00015 0.00666 -0.00665 0.00001 1.20476 D23 2.26540 0.00008 0.00579 -0.00401 0.00179 2.26718 D24 0.11181 -0.00002 0.00535 -0.00376 0.00159 0.11341 D25 -1.95698 -0.00009 0.00685 -0.00582 0.00103 -1.95595 D26 -0.00756 0.00000 0.00026 -0.00052 -0.00027 -0.00783 D27 -3.12634 0.00002 0.00077 -0.00043 0.00034 -3.12601 D28 0.00073 0.00000 0.00097 -0.00091 0.00006 0.00079 D29 -3.13965 -0.00001 0.00031 -0.00033 -0.00001 -3.13967 D30 1.14952 -0.00020 0.00020 -0.00425 -0.00405 1.14547 D31 -1.35401 -0.00015 -0.00194 -0.00031 -0.00225 -1.35626 D32 -2.66150 -0.00022 -0.00102 -0.00160 -0.00261 -2.66411 D33 -3.02236 -0.00003 0.00059 -0.00420 -0.00361 -3.02597 D34 0.75729 0.00002 -0.00154 -0.00026 -0.00181 0.75548 D35 -0.55019 -0.00005 -0.00063 -0.00155 -0.00217 -0.55236 D36 -0.92707 -0.00005 -0.00094 -0.00239 -0.00332 -0.93040 D37 2.85258 0.00000 -0.00307 0.00155 -0.00152 2.85106 D38 1.54509 -0.00007 -0.00215 0.00027 -0.00188 1.54321 D39 -0.03417 -0.00003 -0.00181 0.00237 0.00055 -0.03363 D40 -2.56469 -0.00009 -0.00420 0.00448 0.00028 -2.56440 D41 2.45845 -0.00014 0.00043 -0.00179 -0.00137 2.45708 D42 -0.07207 -0.00020 -0.00196 0.00032 -0.00163 -0.07370 D43 0.09920 -0.00007 -0.00248 0.00210 -0.00038 0.09882 D44 2.67257 -0.00008 -0.00159 0.00211 0.00052 2.67309 D45 -2.36104 -0.00003 -0.00233 0.00073 -0.00160 -2.36264 D46 0.21233 -0.00004 -0.00144 0.00074 -0.00070 0.21162 D47 -2.87434 0.00002 -0.00003 0.00293 0.00291 -2.87143 D48 0.28191 0.00003 -0.00032 0.00362 0.00329 0.28520 D49 -0.27291 0.00005 0.00228 0.00054 0.00282 -0.27009 D50 2.88334 0.00005 0.00199 0.00123 0.00320 2.88654 D51 2.29680 0.00007 0.00105 0.00275 0.00380 2.30060 D52 -0.83014 0.00007 0.00075 0.00344 0.00418 -0.82595 D53 0.06365 -0.00010 -0.00199 -0.00315 -0.00514 0.05851 D54 3.06849 -0.00005 0.00090 -0.00400 -0.00309 3.06540 D55 -2.49489 -0.00011 -0.00417 -0.00075 -0.00493 -2.49981 D56 0.50995 -0.00006 -0.00128 -0.00160 -0.00287 0.50708 D57 1.22734 -0.00009 -0.00311 -0.00283 -0.00594 1.22140 D58 -2.05100 -0.00004 -0.00021 -0.00368 -0.00388 -2.05489 D59 -0.20620 0.00003 -0.00085 -0.00046 -0.00129 -0.20749 D60 -2.55933 -0.00002 -0.00018 -0.00053 -0.00071 -2.56004 D61 2.31075 0.00007 -0.00184 0.00197 0.00013 2.31089 D62 -0.04237 0.00002 -0.00117 0.00190 0.00071 -0.04166 D63 3.13590 -0.00002 0.00098 -0.00125 -0.00030 3.13560 D64 -0.19912 0.00001 0.00047 -0.00081 -0.00036 -0.19948 D65 -0.02051 -0.00003 0.00128 -0.00194 -0.00068 -0.02119 D66 2.92766 0.00000 0.00077 -0.00150 -0.00074 2.92692 D67 -2.84515 0.00003 -0.00420 0.00263 -0.00160 -2.84675 D68 0.47566 0.00002 -0.00395 0.00069 -0.00328 0.47238 D69 0.48594 -0.00002 -0.00359 0.00208 -0.00156 0.48438 D70 -2.47644 -0.00003 -0.00334 0.00014 -0.00324 -2.47968 D71 -0.25414 -0.00007 0.00456 -0.00323 0.00131 -0.25283 D72 2.69560 -0.00007 0.00437 -0.00121 0.00311 2.69871 D73 2.74624 0.00010 0.00107 0.00209 0.00316 2.74940 D74 -0.25399 0.00008 -0.00200 0.00304 0.00105 -0.25295 D75 -0.10058 0.00002 0.00284 0.00122 0.00407 -0.09651 D76 3.01530 -0.00000 0.00228 0.00110 0.00339 3.01869 D77 1.23550 0.00001 0.00365 0.00045 0.00410 1.23960 D78 -1.93180 -0.00001 0.00309 0.00033 0.00342 -1.92839 D79 -2.69785 0.00004 0.00236 0.00090 0.00326 -2.69458 D80 0.41803 0.00002 0.00180 0.00078 0.00258 0.42062 D81 0.00640 -0.00001 -0.00175 0.00192 0.00017 0.00658 D82 -3.13651 0.00000 -0.00103 0.00128 0.00026 -3.13626 D83 -3.14019 -0.00001 -0.00059 0.00044 -0.00015 -3.14034 D84 0.00008 0.00000 0.00013 -0.00019 -0.00007 0.00001 D85 -3.11516 -0.00002 -0.00058 -0.00175 -0.00234 -3.11749 D86 0.02661 -0.00002 -0.00073 -0.00160 -0.00233 0.02428 D87 0.02782 -0.00003 -0.00134 -0.00109 -0.00242 0.02540 D88 -3.11360 -0.00003 -0.00148 -0.00093 -0.00241 -3.11602 D89 -3.13984 -0.00000 -0.00003 -0.00012 -0.00015 -3.13998 D90 0.00362 -0.00001 -0.00006 -0.00022 -0.00028 0.00335 D91 0.00159 -0.00000 0.00012 -0.00027 -0.00016 0.00143 D92 -3.13814 -0.00001 0.00009 -0.00037 -0.00028 -3.13842 D93 3.14040 0.00000 0.00002 0.00010 0.00012 3.14052 D94 -0.00113 0.00000 0.00004 0.00008 0.00012 -0.00101 D95 -0.00102 0.00000 -0.00012 0.00025 0.00012 -0.00090 D96 3.14063 -0.00000 -0.00010 0.00023 0.00012 3.14075 D97 -0.00099 -0.00000 -0.00003 0.00011 0.00007 -0.00092 D98 -3.14155 -0.00000 -0.00002 0.00002 -0.00000 -3.14155 D99 3.13877 0.00000 -0.00001 0.00020 0.00020 3.13896 D100 -0.00179 0.00000 0.00000 0.00012 0.00012 -0.00167 D101 -0.00019 0.00000 -0.00004 0.00009 0.00005 -0.00014 D102 -3.14130 0.00001 -0.00010 0.00016 0.00006 -3.14124 D103 3.14037 0.00000 -0.00005 0.00018 0.00012 3.14049 D104 -0.00075 0.00001 -0.00011 0.00025 0.00014 -0.00061 D105 0.00074 -0.00000 0.00004 -0.00012 -0.00008 0.00066 D106 -3.14121 -0.00000 0.00009 -0.00015 -0.00005 -3.14127 D107 -3.14133 -0.00001 0.00009 -0.00019 -0.00010 -3.14142 D108 -0.00010 -0.00000 0.00015 -0.00022 -0.00007 -0.00017 D109 -0.00013 -0.00000 0.00005 -0.00005 -0.00001 -0.00013 D110 3.14140 0.00000 0.00003 -0.00004 -0.00001 3.14140 D111 -3.14135 -0.00000 -0.00001 -0.00002 -0.00003 -3.14139 D112 0.00018 0.00000 -0.00003 -0.00000 -0.00003 0.00014 Item Value Threshold Converged? Maximum Force 0.001155 0.000002 NO RMS Force 0.000139 0.000001 NO Maximum Displacement 0.030652 0.000006 NO RMS Displacement 0.004979 0.000004 NO Predicted change in Energy=-2.178822D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.718388 5.278793 7.310684 2 9 0 -1.133834 7.893709 3.792430 3 9 0 3.824646 9.711627 3.928097 4 8 0 3.137828 5.675568 4.872658 5 1 0 3.373192 5.429773 3.952050 6 7 0 5.342276 7.395099 0.973296 7 7 0 4.491486 6.002786 2.518958 8 7 0 5.003034 7.108160 3.111980 9 7 0 2.016090 7.545744 8.468515 10 7 0 -0.446441 9.371512 15.436437 11 6 0 4.716253 6.224449 1.238151 12 6 0 5.500522 7.924302 2.174162 13 6 0 4.933091 7.260508 4.556202 14 6 0 3.528665 6.985632 5.055193 15 6 0 2.381957 8.041823 4.914119 16 6 0 1.041654 7.522242 4.562531 17 6 0 0.085679 8.356980 4.121192 18 6 0 0.281496 9.787185 4.223367 19 6 0 1.557903 10.220169 4.203167 20 6 0 2.589860 9.394555 4.379579 21 6 0 3.036672 7.613693 6.287747 22 6 0 2.285221 6.926952 7.358149 23 6 0 1.077084 5.485272 8.887785 24 6 0 1.328623 6.744006 9.352740 25 6 0 0.941230 7.293599 10.665106 26 6 0 0.267089 6.515784 11.613180 27 6 0 -0.091579 7.045963 12.839661 28 6 0 0.222534 8.375044 13.140226 29 6 0 0.896592 9.162002 12.202672 30 6 0 1.250015 8.620941 10.978199 31 6 0 -0.146549 8.929166 14.410016 32 1 0 4.417828 5.518048 0.476751 33 1 0 5.957971 8.874852 2.405468 34 1 0 0.835573 6.466966 4.677753 35 1 0 -0.576398 10.407135 4.477313 36 1 0 3.642902 8.418559 6.689464 37 1 0 0.561110 4.672554 9.376390 38 1 0 0.017778 5.483267 11.398289 39 1 0 -0.613417 6.435103 13.566949 40 1 0 1.140293 10.191996 12.435769 41 1 0 1.772206 9.224529 10.246740 42 1 0 5.271175 8.260621 4.808051 43 1 0 5.597306 6.529328 5.023813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.229825 0.000000 3 F 5.960557 5.282969 0.000000 4 O 2.848897 4.932964 4.201629 0.000000 5 H 3.747212 5.139041 4.305655 0.981494 0.000000 6 N 7.600908 7.080687 4.049735 4.798062 4.075877 7 N 5.583447 6.069724 4.023165 2.734843 1.905959 8 N 5.636010 6.224247 2.971984 2.937908 2.485777 9 N 2.562863 5.648794 5.345776 4.205478 5.168899 10 N 9.352256 11.757521 12.280055 11.751614 12.728631 11 C 6.837917 6.598052 4.493460 4.000291 3.130586 12 C 6.905586 6.828939 3.013201 4.233321 3.729490 13 C 4.674258 6.147510 2.762454 2.415606 2.479895 14 C 3.358220 4.915086 2.964625 1.379254 1.913582 15 C 3.717282 3.693360 2.416989 2.484396 2.954814 16 C 3.611563 2.337475 3.597354 2.810753 3.191737 17 C 4.723753 1.345332 3.981485 4.131620 4.405098 18 C 5.649937 2.402940 3.556234 5.048327 5.349695 19 C 5.839488 3.581420 2.339316 4.857755 5.128960 20 C 5.127411 4.057485 1.352430 3.791340 4.063975 21 C 2.869848 4.868073 3.254256 2.401882 3.215312 22 C 1.743554 5.033776 4.678622 2.910424 3.876433 23 C 1.714978 6.054037 7.071752 4.517092 5.443957 24 C 2.543376 6.188906 6.668108 4.948325 5.922409 25 C 3.989431 7.204144 7.716750 6.402775 7.379255 26 C 4.706154 8.063832 9.051526 7.374398 8.337878 27 C 6.080169 9.146439 10.092500 8.705182 9.675037 28 C 6.768154 9.457944 9.981231 9.172720 10.150066 29 C 6.299699 8.744334 8.794554 8.420657 9.388069 30 C 4.983973 7.605713 7.584343 7.036810 8.003637 31 C 8.197788 10.713544 11.236247 10.598784 11.575983 32 H 7.351657 6.889009 5.463493 4.581179 3.629980 33 H 7.413963 7.292463 2.751303 4.927033 4.576196 34 H 3.020504 2.588042 4.474860 2.442268 2.835828 35 H 6.292371 2.664040 4.489383 6.028225 6.375680 36 H 3.734676 5.611193 3.054538 3.328647 4.061899 37 H 2.444168 6.665530 8.107208 5.284801 6.156675 38 H 4.431974 8.061360 9.390156 7.235714 8.167505 39 H 6.776077 9.896442 11.105830 9.499444 10.457056 40 H 7.123219 9.228276 8.934035 9.032658 9.981888 41 H 4.918551 7.202379 6.661457 6.583373 7.522396 42 H 5.270367 6.495402 2.229840 3.352289 3.514083 43 H 4.673288 6.977542 3.803939 2.607832 2.702662 6 7 8 9 10 6 N 0.000000 7 N 2.247543 0.000000 8 N 2.184350 1.354699 0.000000 9 N 8.201494 6.626125 6.148641 0.000000 10 N 15.703436 14.233507 13.664252 7.612452 0.000000 11 C 1.353689 1.319136 2.091511 7.830380 15.432068 12 C 1.321808 2.197558 1.339061 7.204405 14.606462 13 C 3.608706 2.434594 1.453919 4.888399 12.319709 14 C 4.485391 2.885395 2.442306 3.775231 11.369437 15 C 4.971099 3.787424 3.315038 3.607449 10.976661 16 C 5.603046 4.287923 4.238880 4.025766 11.129962 17 C 6.202119 5.246000 5.172856 4.825330 11.373091 18 C 6.472753 5.911912 5.541234 5.104328 11.244360 19 C 5.721413 5.406366 4.769090 5.055263 11.442201 20 C 4.814186 4.310707 3.557783 4.524015 11.466201 21 C 5.797153 4.349170 3.769303 2.408724 9.945880 22 C 7.094441 5.398098 5.044730 1.299326 8.871110 23 C 9.191215 7.244855 7.169852 2.302838 7.765877 24 C 9.313883 7.566617 7.251276 1.377407 6.860467 25 C 10.644749 8.979435 8.578016 2.458437 5.385996 26 C 11.821076 10.040596 9.749384 3.742825 4.825102 27 C 13.056006 11.340618 10.981199 4.878418 3.503905 28 C 13.236549 11.690291 11.181409 5.072422 2.590958 29 C 12.205938 10.801770 10.184391 4.220130 3.507830 30 C 10.878757 9.429774 8.845963 2.835742 4.828790 31 C 14.595410 13.094745 12.549099 6.472426 1.157215 32 H 2.150460 2.100239 3.132946 8.587676 16.195755 33 H 2.149387 3.226798 2.128912 7.352924 14.528225 34 H 5.907182 4.271014 4.497834 4.114275 11.217363 35 H 7.508742 6.994062 6.624005 5.553220 11.008715 36 H 6.050613 4.893790 4.045430 2.563854 9.702596 37 H 10.044092 8.015095 8.056408 3.346106 7.734309 38 H 11.861106 9.956228 9.805915 4.102516 5.624997 39 H 13.963952 12.178055 11.887132 5.843103 3.485020 40 H 12.524678 11.274889 10.552907 4.848585 3.492124 41 H 10.103908 8.802995 8.113080 2.457617 5.645968 42 H 3.931861 3.308426 2.068024 4.950315 12.119727 43 H 4.149854 2.788259 2.084062 5.071901 12.370434 11 12 13 14 15 11 C 0.000000 12 C 2.093011 0.000000 13 C 3.482800 2.537068 0.000000 14 C 4.069346 3.615199 1.515574 0.000000 15 C 4.718530 4.152905 2.691996 1.565369 0.000000 16 C 5.122348 5.074196 3.900235 2.591504 1.479862 17 C 5.856776 5.770499 4.988877 3.821924 2.449683 18 C 6.424303 5.908283 5.303981 4.368608 2.816978 19 C 5.893409 4.993207 4.502902 3.882278 2.435100 20 C 4.943651 3.936682 3.174285 2.672213 1.469300 21 C 5.499946 4.805062 2.592180 1.468232 1.580760 22 C 6.622522 6.181148 3.869546 2.617862 2.688043 23 C 8.503342 8.401690 6.064888 4.790625 4.901905 24 C 8.808662 8.386288 6.022105 4.833992 4.742911 25 C 10.210845 9.658212 7.297586 6.185530 5.975733 26 C 11.292526 10.884292 8.492769 7.339334 7.188802 27 C 12.585116 12.074599 9.690667 8.585321 8.362077 28 C 12.902633 12.178460 9.854796 8.844700 8.511344 29 C 11.976633 11.104012 8.853107 7.921543 7.522242 30 C 10.612563 9.801183 7.527142 6.553508 6.195945 31 C 14.298963 13.513522 11.210924 10.237051 9.866751 32 H 1.080643 3.137433 4.465824 4.889432 5.495857 33 H 3.151052 1.079958 2.877871 4.061001 4.446925 34 H 5.191276 5.491225 4.175421 2.768432 2.219763 35 H 7.483260 6.956862 6.345231 5.375144 3.812790 36 H 5.973526 4.907443 2.748905 2.176505 2.209924 37 H 9.268469 9.318999 7.003281 5.729699 5.880419 38 H 11.218440 11.004710 8.610055 7.403937 7.360707 39 H 13.433131 13.015128 10.613133 9.482083 9.296520 40 H 12.406270 11.377812 9.223151 8.393925 7.920870 41 H 9.940953 8.986514 6.799323 5.920300 5.496129 42 H 4.147061 2.665161 1.085336 2.173250 2.899431 43 H 3.898774 3.174245 1.092916 2.118602 3.555017 16 17 18 19 20 16 C 0.000000 17 C 1.343672 0.000000 18 C 2.413056 1.447159 0.000000 19 C 2.770282 2.376055 1.347997 0.000000 20 C 2.436385 2.722912 2.346722 1.333302 0.000000 21 C 2.639097 3.735612 4.071453 3.650473 2.648060 22 C 3.117099 4.166636 4.692835 4.618244 3.879916 23 C 4.781038 5.652433 6.395015 6.678030 6.155884 24 C 4.861493 5.613884 6.055401 6.217265 5.774813 25 C 6.107682 6.684725 6.938964 7.120517 6.829337 26 C 7.164116 7.717046 8.081560 8.384328 8.124504 27 C 8.367911 8.818270 9.049531 9.348016 9.180359 28 C 8.658815 9.020090 9.028178 9.222729 9.131953 29 C 7.815473 8.161860 8.027360 8.096242 8.007623 30 C 6.512399 6.960165 6.922854 6.968026 6.777569 31 C 10.018195 10.307339 10.231678 10.428404 10.407410 32 H 5.666475 6.333166 7.026514 6.646449 5.796623 33 H 5.536484 6.139684 6.029882 4.939858 3.938449 34 H 1.081367 2.108141 3.396664 3.851432 3.425962 35 H 3.308770 2.183645 1.088490 2.159943 3.325667 36 H 3.477603 4.387899 4.387918 3.711428 2.719749 37 H 5.614703 6.435693 7.265761 7.650613 7.168071 38 H 7.206478 7.824256 8.370948 8.751001 8.436591 39 H 9.219581 9.664609 9.966937 10.330623 10.169911 40 H 8.314156 8.579725 8.267100 8.243235 8.224314 41 H 5.978437 6.412437 6.230555 6.128784 5.926301 42 H 4.300504 5.231675 5.250633 4.241946 2.942592 43 H 4.685364 5.876485 6.285872 5.532861 4.203487 21 22 23 24 25 21 C 0.000000 22 C 1.477176 0.000000 23 C 3.889775 2.424422 0.000000 24 C 3.614964 2.219672 1.365235 0.000000 25 C 4.863600 3.588413 2.539168 1.474595 0.000000 26 C 6.102149 4.727283 3.024207 2.507693 1.399395 27 C 7.282571 5.975811 4.406683 3.777137 2.420063 28 C 7.446844 6.307461 5.211937 4.269516 2.795043 29 C 6.477927 5.512998 4.953726 3.762375 2.420131 30 C 5.119280 4.128682 3.772553 2.484186 1.398289 31 C 8.822393 7.723419 6.622139 5.703253 4.228793 32 H 6.329849 7.340753 9.050256 9.477834 10.910632 33 H 5.019622 6.466255 8.793904 8.616029 9.792327 34 H 2.958361 3.081815 4.329713 4.709071 6.045070 35 H 4.912766 5.347874 6.812562 6.388851 7.091268 36 H 1.084759 2.124931 4.474395 3.905516 4.936628 37 H 4.931371 3.482552 1.079572 2.209197 2.945362 38 H 6.306351 4.852654 2.724842 2.737160 2.160468 39 H 8.227940 6.869732 5.065032 4.650429 3.402151 40 H 6.931238 6.144395 5.894526 4.629165 3.402290 41 H 4.457273 3.726392 4.038811 2.673760 2.143371 42 H 2.756995 4.146998 6.475892 6.204678 7.347697 43 H 3.054542 4.071503 6.037610 6.083367 7.354410 26 27 28 29 30 26 C 0.000000 27 C 1.383470 0.000000 28 C 2.406388 1.398378 0.000000 29 C 2.783208 2.420714 1.397378 0.000000 30 C 2.408533 2.783068 2.406355 1.384554 0.000000 31 C 3.717230 2.452649 1.433750 2.452493 3.717898 32 H 11.926615 13.248049 13.642819 12.773986 11.399271 33 H 11.078506 12.198945 12.181136 11.031102 9.783713 34 H 6.958857 8.234779 8.696552 7.993206 6.671355 35 H 8.171577 9.025596 8.933854 7.962489 6.984826 36 H 6.265752 7.324977 7.301585 6.204062 4.915293 37 H 2.913276 4.248920 5.290513 5.315596 4.316265 38 H 1.083710 2.128740 3.382106 3.866839 3.397040 39 H 2.144531 1.083703 2.155058 3.402551 3.866768 40 H 3.866997 3.402669 2.154033 1.083795 2.145871 41 H 3.386714 3.865628 3.390482 2.143894 1.082605 42 H 8.625260 9.733513 9.743049 8.638859 7.373620 43 H 8.475326 9.680796 9.908128 8.975729 7.663452 31 32 33 34 35 31 C 0.000000 32 H 15.053409 0.000000 33 H 13.467639 4.166548 0.000000 34 H 10.086820 5.601911 6.099194 0.000000 35 H 10.051257 8.052947 7.024131 4.190319 0.000000 36 H 8.615543 6.900093 4.890846 3.966963 5.162417 37 H 6.630001 9.736154 9.766226 5.037105 7.627602 38 H 4.579490 11.774618 11.298653 6.841202 8.514543 39 H 2.673776 14.053742 13.180067 9.006574 9.919671 40 H 2.673641 13.251646 11.204991 8.611359 8.144343 41 H 4.593662 10.779146 8.895417 6.284508 6.340409 42 H 11.045198 5.197121 2.573203 4.786307 6.237870 43 H 11.262855 4.805166 3.533737 4.774699 7.310997 36 37 38 39 40 36 H 0.000000 37 H 5.545230 0.000000 38 H 6.628008 2.245114 0.000000 39 H 8.327673 4.695410 2.451017 0.000000 40 H 6.513689 6.337151 4.950609 4.297593 0.000000 41 H 4.099183 4.790066 4.289653 4.949331 2.475309 42 H 2.493177 7.478546 8.873731 10.708838 8.886870 43 H 3.187991 6.910558 8.535767 10.562534 9.392401 41 42 43 41 H 0.000000 42 H 6.538443 0.000000 43 H 7.012450 1.774906 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200654 0.0637967 0.0616385 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5372785075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.003188 0.001003 -0.001223 Rot= 1.000000 -0.000064 0.000063 -0.000031 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= 35977107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2759 1321. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 2337 1820. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11934889 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005012 0.000054744 -0.000037662 2 9 0.000411495 0.000194166 0.000061338 3 9 0.000497048 0.000102063 -0.000040777 4 8 -0.000089439 -0.000093507 0.000340197 5 1 0.000068156 0.000037875 -0.000079560 6 7 0.000114300 0.000090783 0.000346632 7 7 0.000086310 -0.000209824 -0.000110033 8 7 -0.000062652 0.000180839 0.000283304 9 7 0.000068543 0.000015870 -0.000208272 10 7 -0.000119779 0.000454172 0.000608417 11 6 -0.000030078 0.000119922 0.000000645 12 6 0.000037515 -0.000021992 -0.000768819 13 6 0.000309633 -0.000101800 -0.000141502 14 6 -0.000193550 0.000137951 0.000097191 15 6 -0.000125863 -0.000023471 0.000064940 16 6 0.000356146 0.000027191 0.000109042 17 6 -0.000752817 -0.000183893 -0.000244592 18 6 0.000045007 0.000081698 0.000099772 19 6 0.000223643 -0.000280385 -0.000254238 20 6 -0.000673701 0.000138938 0.000273031 21 6 0.000000875 -0.000123479 -0.000209331 22 6 0.000001566 0.000263304 0.000080597 23 6 -0.000006763 -0.000185299 0.000050094 24 6 -0.000100285 -0.000117353 0.000021431 25 6 -0.000053785 -0.000165625 -0.000015336 26 6 -0.000082284 -0.000049816 0.000136053 27 6 -0.000020199 -0.000180803 -0.000081914 28 6 0.000120682 0.000290933 -0.000078700 29 6 0.000069236 -0.000097572 -0.000223344 30 6 0.000068477 0.000399343 0.000182213 31 6 0.000036481 -0.000671541 -0.000572144 32 1 0.000001954 0.000010797 0.000051388 33 1 -0.000044596 -0.000036863 0.000034855 34 1 -0.000012890 0.000039757 0.000077556 35 1 -0.000042027 -0.000032222 0.000065894 36 1 0.000036641 -0.000082005 -0.000026702 37 1 -0.000000501 0.000055247 0.000065008 38 1 -0.000008268 0.000027839 0.000013507 39 1 -0.000008926 -0.000020437 -0.000008012 40 1 0.000014033 0.000037395 -0.000006160 41 1 -0.000025671 -0.000032532 0.000036826 42 1 0.000074623 -0.000062105 0.000016108 43 1 -0.000183281 0.000011696 -0.000008938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000768819 RMS 0.000206292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744319 RMS 0.000109874 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.23D-05 DEPred=-2.18D-05 R= 5.64D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 5.0454D-01 8.5212D-02 Trust test= 5.64D-01 RLast= 2.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00300 0.01023 0.01060 0.01099 0.01158 Eigenvalues --- 0.01440 0.01590 0.01632 0.01652 0.01674 Eigenvalues --- 0.01751 0.01803 0.01868 0.01989 0.02055 Eigenvalues --- 0.02115 0.02123 0.02142 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02260 0.02336 0.02398 0.02483 0.02517 Eigenvalues --- 0.02528 0.02558 0.02586 0.02746 0.02898 Eigenvalues --- 0.03267 0.04603 0.05366 0.05665 0.06442 Eigenvalues --- 0.08392 0.09137 0.09255 0.10853 0.12379 Eigenvalues --- 0.12879 0.15780 0.15847 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16087 Eigenvalues --- 0.16262 0.17508 0.17939 0.20450 0.20844 Eigenvalues --- 0.22011 0.22512 0.22922 0.23205 0.23361 Eigenvalues --- 0.23764 0.24062 0.24217 0.24515 0.24659 Eigenvalues --- 0.24875 0.24977 0.25000 0.25844 0.25920 Eigenvalues --- 0.29236 0.29905 0.30400 0.30594 0.31341 Eigenvalues --- 0.33128 0.33233 0.33539 0.34528 0.34925 Eigenvalues --- 0.34998 0.35245 0.35261 0.35373 0.35421 Eigenvalues --- 0.35468 0.35476 0.35630 0.35678 0.35806 Eigenvalues --- 0.35924 0.35992 0.36056 0.40044 0.40351 Eigenvalues --- 0.41234 0.42144 0.42740 0.45926 0.46338 Eigenvalues --- 0.46856 0.47073 0.48077 0.48617 0.49055 Eigenvalues --- 0.50077 0.50182 0.51514 0.52060 0.53625 Eigenvalues --- 0.54772 0.55768 0.56570 0.58589 0.59959 Eigenvalues --- 0.62254 0.64830 1.41056 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.33546346D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12166 0.05352 0.03757 -0.20780 -0.12336 RFO-DIIS coefs: 0.11841 Iteration 1 RMS(Cart)= 0.00255091 RMS(Int)= 0.00000352 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29484 0.00006 -0.00013 0.00014 0.00001 3.29485 R2 3.24084 -0.00000 0.00026 -0.00018 0.00008 3.24092 R3 2.54231 -0.00045 -0.00040 -0.00025 -0.00065 2.54166 R4 2.55572 0.00049 0.00051 0.00032 0.00083 2.55655 R5 1.85475 0.00008 0.00068 -0.00031 0.00037 1.85512 R6 2.60641 0.00002 -0.00038 0.00014 -0.00025 2.60617 R7 2.55810 -0.00003 -0.00039 0.00016 -0.00023 2.55787 R8 2.49785 -0.00039 -0.00042 -0.00020 -0.00061 2.49724 R9 2.56001 0.00011 0.00031 -0.00008 0.00023 2.56024 R10 2.49281 -0.00003 0.00012 -0.00011 0.00002 2.49283 R11 2.53046 0.00035 0.00037 0.00021 0.00058 2.53104 R12 2.74751 0.00015 -0.00045 0.00059 0.00014 2.74765 R13 2.45537 -0.00013 -0.00024 0.00001 -0.00023 2.45514 R14 2.60292 0.00021 -0.00032 0.00051 0.00019 2.60311 R15 2.18682 0.00074 -0.00150 0.00135 -0.00015 2.18667 R16 2.04212 -0.00004 0.00014 -0.00018 -0.00005 2.04207 R17 2.04082 -0.00004 0.00013 -0.00016 -0.00004 2.04079 R18 2.86402 0.00037 -0.00000 0.00082 0.00082 2.86484 R19 2.05099 -0.00003 -0.00008 0.00004 -0.00004 2.05095 R20 2.06531 -0.00012 0.00040 -0.00052 -0.00012 2.06519 R21 2.95812 0.00008 0.00114 -0.00028 0.00085 2.95897 R22 2.77456 -0.00013 -0.00010 -0.00047 -0.00057 2.77399 R23 2.79653 -0.00012 -0.00023 -0.00031 -0.00055 2.79599 R24 2.77657 -0.00003 0.00021 -0.00059 -0.00038 2.77619 R25 2.98720 -0.00014 0.00072 -0.00044 0.00028 2.98749 R26 2.53917 0.00023 0.00016 0.00024 0.00040 2.53957 R27 2.04349 -0.00003 0.00007 -0.00012 -0.00004 2.04344 R28 2.73473 0.00001 -0.00070 0.00019 -0.00051 2.73423 R29 2.54735 0.00007 0.00023 0.00023 0.00046 2.54781 R30 2.05695 0.00003 0.00017 -0.00002 0.00015 2.05710 R31 2.51958 -0.00023 0.00019 -0.00009 0.00009 2.51967 R32 2.79146 -0.00004 -0.00000 -0.00009 -0.00009 2.79137 R33 2.04990 -0.00005 0.00019 -0.00023 -0.00004 2.04986 R34 2.57992 -0.00002 0.00002 -0.00001 0.00001 2.57993 R35 2.04010 -0.00001 0.00014 -0.00011 0.00003 2.04013 R36 2.78658 -0.00001 -0.00008 0.00003 -0.00005 2.78654 R37 2.64447 0.00006 -0.00024 0.00024 0.00000 2.64447 R38 2.64238 0.00026 -0.00025 0.00058 0.00033 2.64272 R39 2.61438 -0.00019 0.00007 -0.00033 -0.00026 2.61412 R40 2.04791 -0.00003 0.00026 -0.00022 0.00004 2.04796 R41 2.64255 0.00013 -0.00017 0.00032 0.00015 2.64270 R42 2.04790 0.00001 0.00014 -0.00007 0.00007 2.04797 R43 2.64066 0.00007 -0.00014 0.00018 0.00004 2.64070 R44 2.70940 -0.00003 0.00023 -0.00019 0.00004 2.70943 R45 2.61643 -0.00023 0.00012 -0.00043 -0.00031 2.61612 R46 2.04808 0.00004 0.00013 -0.00000 0.00012 2.04820 R47 2.04583 -0.00006 0.00014 -0.00020 -0.00006 2.04576 A1 1.55352 0.00009 -0.00027 0.00043 0.00016 1.55368 A2 1.86926 -0.00013 0.00036 -0.00113 -0.00077 1.86848 A3 1.79655 0.00004 0.00069 -0.00057 0.00011 1.79666 A4 1.79628 -0.00004 0.00034 -0.00033 0.00001 1.79629 A5 1.90818 -0.00015 -0.00035 -0.00004 -0.00039 1.90780 A6 2.09690 -0.00002 0.00008 -0.00017 -0.00010 2.09680 A7 2.27797 0.00018 0.00029 0.00023 0.00052 2.27849 A8 1.95494 -0.00003 0.00023 -0.00024 -0.00001 1.95493 A9 1.99773 0.00008 -0.00050 0.00058 0.00008 1.99781 A10 2.15934 -0.00001 0.00008 -0.00004 0.00004 2.15938 A11 2.12611 -0.00007 0.00042 -0.00054 -0.00012 2.12599 A12 1.92600 0.00007 -0.00017 0.00035 0.00017 1.92617 A13 2.21141 0.00001 -0.00022 0.00019 -0.00002 2.21138 A14 2.14578 -0.00008 0.00039 -0.00054 -0.00015 2.14563 A15 1.93117 0.00029 -0.00045 0.00125 0.00080 1.93196 A16 1.88817 -0.00011 0.00022 -0.00024 -0.00002 1.88815 A17 1.90251 -0.00002 -0.00042 0.00041 -0.00001 1.90250 A18 1.95993 -0.00003 0.00009 -0.00006 0.00002 1.95995 A19 1.87650 -0.00017 0.00013 -0.00097 -0.00084 1.87567 A20 1.90486 0.00004 0.00042 -0.00038 0.00004 1.90490 A21 1.97282 -0.00001 -0.00092 0.00072 -0.00019 1.97263 A22 2.00575 -0.00004 -0.00010 0.00064 0.00054 2.00629 A23 2.00695 -0.00014 0.00051 -0.00157 -0.00106 2.00589 A24 2.12560 0.00009 0.00112 -0.00102 0.00010 2.12570 A25 2.10520 0.00013 -0.00011 0.00077 0.00065 2.10585 A26 2.03530 -0.00004 -0.00112 0.00037 -0.00075 2.03455 A27 2.15355 0.00005 0.00127 -0.00120 0.00007 2.15362 A28 1.94439 0.00001 0.00051 0.00026 0.00077 1.94516 A29 2.07885 -0.00008 -0.00035 0.00026 -0.00008 2.07877 A30 2.10236 0.00008 -0.00044 0.00016 -0.00027 2.10209 A31 2.09935 0.00009 -0.00030 0.00046 0.00016 2.09951 A32 2.08279 -0.00005 0.00037 -0.00037 0.00000 2.08279 A33 2.10094 -0.00004 -0.00008 -0.00009 -0.00017 2.10078 A34 2.10745 0.00014 -0.00001 0.00031 0.00030 2.10775 A35 2.07171 0.00003 -0.00028 0.00019 -0.00010 2.07162 A36 2.08805 -0.00017 0.00015 -0.00035 -0.00020 2.08785 A37 2.03142 -0.00000 0.00132 -0.00024 0.00109 2.03251 A38 2.06315 -0.00005 -0.00056 -0.00018 -0.00074 2.06241 A39 2.17347 0.00005 -0.00061 0.00030 -0.00031 2.17316 A40 2.13176 0.00009 -0.00133 0.00039 -0.00095 2.13081 A41 2.05611 -0.00008 0.00037 -0.00103 -0.00066 2.05544 A42 2.11451 0.00008 -0.00103 0.00074 -0.00030 2.11421 A43 2.10449 0.00000 0.00090 0.00022 0.00111 2.10560 A44 2.18941 -0.00010 0.00022 -0.00069 -0.00048 2.18893 A45 2.02752 -0.00000 0.00049 -0.00059 -0.00010 2.02742 A46 2.14706 -0.00010 -0.00033 -0.00017 -0.00050 2.14656 A47 1.93084 0.00002 -0.00040 0.00054 0.00014 1.93098 A48 1.94002 0.00008 -0.00024 0.00070 0.00046 1.94048 A49 1.98899 -0.00002 0.00015 -0.00019 -0.00004 1.98895 A50 2.19582 -0.00021 0.00023 -0.00079 -0.00056 2.19526 A51 2.09810 0.00023 -0.00036 0.00095 0.00059 2.09870 A52 1.93403 -0.00011 0.00021 -0.00046 -0.00025 1.93378 A53 2.09936 0.00014 0.00015 0.00043 0.00057 2.09993 A54 2.24979 -0.00003 -0.00035 0.00003 -0.00032 2.24947 A55 1.99324 0.00007 -0.00028 0.00044 0.00016 1.99339 A56 2.07774 0.00003 -0.00016 0.00018 0.00002 2.07775 A57 2.21221 -0.00010 0.00045 -0.00062 -0.00017 2.21204 A58 2.12040 -0.00009 0.00037 -0.00052 -0.00015 2.12025 A59 2.08870 0.00003 -0.00017 0.00017 0.00001 2.08871 A60 2.07408 0.00006 -0.00020 0.00034 0.00014 2.07422 A61 2.10889 -0.00003 0.00013 -0.00021 -0.00008 2.10881 A62 2.10140 0.00003 -0.00031 0.00031 0.00001 2.10140 A63 2.07290 0.00000 0.00018 -0.00010 0.00007 2.07297 A64 2.09041 -0.00003 0.00031 -0.00029 0.00002 2.09043 A65 2.09877 -0.00000 0.00027 -0.00024 0.00003 2.09880 A66 2.09401 0.00004 -0.00059 0.00053 -0.00006 2.09395 A67 2.09371 0.00008 -0.00066 0.00066 -0.00000 2.09370 A68 2.09424 -0.00015 0.00027 -0.00040 -0.00013 2.09411 A69 2.09524 0.00006 0.00039 -0.00026 0.00013 2.09537 A70 2.09027 -0.00002 0.00051 -0.00041 0.00010 2.09036 A71 2.09367 0.00002 -0.00062 0.00051 -0.00011 2.09357 A72 2.09925 -0.00001 0.00011 -0.00010 0.00001 2.09925 A73 2.10902 -0.00006 -0.00010 -0.00009 -0.00018 2.10883 A74 2.07656 0.00003 -0.00040 0.00036 -0.00004 2.07652 A75 2.09761 0.00003 0.00050 -0.00027 0.00023 2.09784 A76 3.13684 0.00042 -0.00059 0.00484 0.00425 3.14109 A77 3.14189 -0.00001 -0.00005 -0.00052 -0.00057 3.14132 D1 0.00976 -0.00003 -0.00173 0.00077 -0.00096 0.00880 D2 3.12640 -0.00003 -0.00083 -0.00074 -0.00156 3.12484 D3 -0.00882 0.00003 0.00165 -0.00053 0.00112 -0.00770 D4 3.13757 0.00001 0.00065 -0.00008 0.00057 3.13814 D5 -0.81907 -0.00001 -0.00194 0.00034 -0.00161 -0.82068 D6 1.72858 0.00008 -0.00139 0.00047 -0.00092 1.72766 D7 2.95123 -0.00003 -0.00120 0.00014 -0.00106 2.95017 D8 -0.00740 -0.00005 -0.00001 -0.00138 -0.00139 -0.00879 D9 3.13401 0.00000 0.00040 -0.00021 0.00019 3.13419 D10 0.00714 0.00003 -0.00065 0.00124 0.00059 0.00773 D11 -3.13268 0.00001 0.00174 -0.00095 0.00079 -3.13189 D12 0.00021 -0.00003 -0.00102 -0.00009 -0.00111 -0.00090 D13 3.12639 0.00002 -0.00040 0.00140 0.00099 3.12739 D14 0.00456 0.00004 0.00064 0.00093 0.00157 0.00613 D15 -3.13686 -0.00000 0.00024 -0.00021 0.00003 -3.13683 D16 -0.00488 0.00000 0.00109 -0.00077 0.00033 -0.00456 D17 3.13501 0.00001 -0.00119 0.00133 0.00014 3.13515 D18 -3.12895 -0.00005 0.00040 -0.00246 -0.00206 -3.13101 D19 0.01094 -0.00004 -0.00188 -0.00036 -0.00225 0.00870 D20 -0.85528 -0.00003 0.00144 -0.00458 -0.00314 -0.85842 D21 -3.00906 -0.00010 0.00148 -0.00514 -0.00367 -3.01273 D22 1.20476 -0.00008 0.00108 -0.00478 -0.00370 1.20107 D23 2.26718 0.00002 0.00220 -0.00274 -0.00054 2.26665 D24 0.11341 -0.00005 0.00223 -0.00330 -0.00106 0.11234 D25 -1.95595 -0.00003 0.00184 -0.00293 -0.00110 -1.95705 D26 -0.00783 0.00002 0.00129 -0.00077 0.00052 -0.00731 D27 -3.12601 0.00003 0.00044 0.00066 0.00110 -3.12490 D28 0.00079 0.00001 0.00002 0.00035 0.00038 0.00117 D29 -3.13967 -0.00001 -0.00043 0.00012 -0.00031 -3.13998 D30 1.14547 0.00006 0.00201 0.00029 0.00230 1.14777 D31 -1.35626 0.00001 0.00194 -0.00054 0.00140 -1.35486 D32 -2.66411 -0.00003 0.00143 -0.00042 0.00101 -2.66311 D33 -3.02597 0.00010 0.00203 0.00082 0.00286 -3.02312 D34 0.75548 0.00005 0.00197 -0.00001 0.00196 0.75744 D35 -0.55236 0.00001 0.00146 0.00010 0.00156 -0.55080 D36 -0.93040 0.00003 0.00269 -0.00033 0.00237 -0.92803 D37 2.85106 -0.00002 0.00263 -0.00116 0.00147 2.85253 D38 1.54321 -0.00006 0.00212 -0.00105 0.00107 1.54429 D39 -0.03363 -0.00007 0.00059 -0.00222 -0.00163 -0.03526 D40 -2.56440 -0.00011 -0.00073 -0.00130 -0.00203 -2.56643 D41 2.45708 -0.00002 0.00039 -0.00136 -0.00097 2.45611 D42 -0.07370 -0.00005 -0.00093 -0.00044 -0.00136 -0.07506 D43 0.09882 -0.00004 -0.00000 -0.00134 -0.00134 0.09748 D44 2.67309 -0.00006 0.00088 -0.00232 -0.00143 2.67165 D45 -2.36264 0.00000 0.00110 -0.00144 -0.00035 -2.36299 D46 0.21162 -0.00002 0.00198 -0.00242 -0.00044 0.21119 D47 -2.87143 -0.00001 0.00090 0.00225 0.00316 -2.86827 D48 0.28520 -0.00000 0.00148 0.00206 0.00354 0.28874 D49 -0.27009 0.00004 0.00241 0.00093 0.00334 -0.26675 D50 2.88654 0.00004 0.00299 0.00073 0.00372 2.89026 D51 2.30060 0.00007 0.00186 0.00210 0.00395 2.30455 D52 -0.82595 0.00008 0.00243 0.00190 0.00433 -0.82162 D53 0.05851 -0.00006 -0.00301 -0.00251 -0.00552 0.05298 D54 3.06540 -0.00005 -0.00125 -0.00307 -0.00432 3.06108 D55 -2.49981 -0.00007 -0.00374 -0.00170 -0.00545 -2.50526 D56 0.50708 -0.00007 -0.00198 -0.00225 -0.00424 0.50284 D57 1.22140 -0.00005 -0.00322 -0.00292 -0.00614 1.21526 D58 -2.05489 -0.00004 -0.00146 -0.00348 -0.00494 -2.05982 D59 -0.20749 0.00003 -0.00189 0.00107 -0.00082 -0.20831 D60 -2.56004 -0.00001 -0.00058 -0.00060 -0.00118 -2.56122 D61 2.31089 0.00004 -0.00219 0.00238 0.00019 2.31108 D62 -0.04166 -0.00000 -0.00087 0.00071 -0.00017 -0.04183 D63 3.13560 -0.00002 0.00018 -0.00090 -0.00071 3.13489 D64 -0.19948 -0.00000 -0.00074 0.00002 -0.00073 -0.20021 D65 -0.02119 -0.00002 -0.00039 -0.00070 -0.00109 -0.02228 D66 2.92692 -0.00001 -0.00132 0.00021 -0.00111 2.92581 D67 -2.84675 0.00002 -0.00185 0.00087 -0.00098 -2.84773 D68 0.47238 0.00002 -0.00265 0.00148 -0.00116 0.47121 D69 0.48438 -0.00000 -0.00098 -0.00004 -0.00101 0.48337 D70 -2.47968 -0.00001 -0.00177 0.00057 -0.00119 -2.48087 D71 -0.25283 -0.00008 0.00135 -0.00143 -0.00009 -0.25292 D72 2.69871 -0.00009 0.00222 -0.00215 0.00007 2.69878 D73 2.74940 0.00008 0.00217 0.00185 0.00401 2.75341 D74 -0.25295 0.00008 0.00022 0.00256 0.00279 -0.25015 D75 -0.09651 -0.00001 0.00221 0.00025 0.00246 -0.09405 D76 3.01869 -0.00002 0.00317 -0.00136 0.00182 3.02051 D77 1.23960 0.00000 0.00255 -0.00010 0.00245 1.24205 D78 -1.92839 -0.00001 0.00351 -0.00170 0.00181 -1.92658 D79 -2.69458 0.00003 0.00117 0.00152 0.00269 -2.69190 D80 0.42062 0.00002 0.00213 -0.00009 0.00204 0.42266 D81 0.00658 -0.00003 -0.00132 0.00023 -0.00110 0.00548 D82 -3.13626 -0.00001 -0.00083 0.00048 -0.00034 -3.13660 D83 -3.14034 -0.00001 -0.00021 -0.00027 -0.00049 -3.14082 D84 0.00001 0.00001 0.00029 -0.00002 0.00027 0.00028 D85 -3.11749 -0.00001 -0.00123 -0.00080 -0.00203 -3.11952 D86 0.02428 -0.00001 -0.00119 -0.00095 -0.00214 0.02214 D87 0.02540 -0.00003 -0.00175 -0.00107 -0.00282 0.02258 D88 -3.11602 -0.00003 -0.00171 -0.00122 -0.00293 -3.11895 D89 -3.13998 -0.00000 -0.00013 -0.00008 -0.00021 -3.14019 D90 0.00335 -0.00001 -0.00016 -0.00020 -0.00036 0.00298 D91 0.00143 -0.00000 -0.00016 0.00007 -0.00010 0.00134 D92 -3.13842 -0.00000 -0.00020 -0.00006 -0.00025 -3.13868 D93 3.14052 0.00000 0.00009 0.00011 0.00020 3.14072 D94 -0.00101 0.00000 0.00017 -0.00002 0.00015 -0.00086 D95 -0.00090 0.00000 0.00012 -0.00003 0.00009 -0.00081 D96 3.14075 -0.00000 0.00021 -0.00016 0.00005 3.14080 D97 -0.00092 -0.00000 0.00008 -0.00005 0.00003 -0.00089 D98 -3.14155 -0.00000 0.00004 -0.00009 -0.00005 3.14159 D99 3.13896 0.00000 0.00011 0.00007 0.00019 3.13915 D100 -0.00167 0.00000 0.00007 0.00003 0.00011 -0.00156 D101 -0.00014 0.00000 0.00005 -0.00001 0.00004 -0.00010 D102 -3.14124 0.00000 0.00003 0.00005 0.00008 -3.14116 D103 3.14049 0.00000 0.00009 0.00003 0.00012 3.14061 D104 -0.00061 0.00000 0.00007 0.00009 0.00016 -0.00045 D105 0.00066 0.00000 -0.00008 0.00005 -0.00004 0.00063 D106 -3.14127 0.00000 -0.00010 0.00006 -0.00003 -3.14130 D107 -3.14142 -0.00000 -0.00007 -0.00001 -0.00009 -3.14151 D108 -0.00017 -0.00000 -0.00009 0.00001 -0.00008 -0.00025 D109 -0.00013 -0.00000 -0.00000 -0.00003 -0.00003 -0.00016 D110 3.14140 0.00000 -0.00009 0.00011 0.00002 3.14142 D111 -3.14139 -0.00000 0.00001 -0.00004 -0.00003 -3.14142 D112 0.00014 0.00000 -0.00007 0.00009 0.00002 0.00016 Item Value Threshold Converged? Maximum Force 0.000744 0.000002 NO RMS Force 0.000110 0.000001 NO Maximum Displacement 0.016389 0.000006 NO RMS Displacement 0.002550 0.000004 NO Predicted change in Energy=-6.491065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.721509 5.279255 7.311803 2 9 0 -1.132998 7.894005 3.790824 3 9 0 3.827175 9.713801 3.935264 4 8 0 3.136766 5.676054 4.875908 5 1 0 3.370193 5.429794 3.954725 6 7 0 5.341578 7.394368 0.971796 7 7 0 4.491527 6.001787 2.517570 8 7 0 5.001509 7.108054 3.110552 9 7 0 2.015627 7.546920 8.468874 10 7 0 -0.447091 9.373439 15.435624 11 6 0 4.715747 6.223771 1.236712 12 6 0 5.498812 7.924167 2.172174 13 6 0 4.932595 7.259624 4.554980 14 6 0 3.528114 6.986178 5.055919 15 6 0 2.381622 8.043323 4.915217 16 6 0 1.041511 7.523536 4.564422 17 6 0 0.086058 8.357411 4.119692 18 6 0 0.282295 9.787535 4.218330 19 6 0 1.558709 10.221331 4.199761 20 6 0 2.590017 9.395850 4.380907 21 6 0 3.037397 7.614738 6.288370 22 6 0 2.285996 6.928233 7.358891 23 6 0 1.080714 5.484598 8.889303 24 6 0 1.329531 6.744188 9.353416 25 6 0 0.941320 7.293423 10.665663 26 6 0 0.266442 6.515240 11.612911 27 6 0 -0.092785 7.044881 12.839307 28 6 0 0.221435 8.373833 13.140705 29 6 0 0.896167 9.161126 12.203885 30 6 0 1.250210 8.620758 10.979467 31 6 0 -0.148263 8.927241 14.410650 32 1 0 4.418227 5.516845 0.475480 33 1 0 5.955231 8.875266 2.403170 34 1 0 0.834607 6.468835 4.683177 35 1 0 -0.576409 10.407985 4.468641 36 1 0 3.644615 8.419080 6.689585 37 1 0 0.566580 4.671229 9.378800 38 1 0 0.016914 5.482910 11.397261 39 1 0 -0.615254 6.433825 13.566035 40 1 0 1.139875 10.191020 12.437717 41 1 0 1.772917 9.224466 10.248527 42 1 0 5.272467 8.259002 4.807249 43 1 0 5.595791 6.527070 5.021737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.232821 0.000000 3 F 5.958191 5.285436 0.000000 4 O 2.844993 4.932301 4.202961 0.000000 5 H 3.743099 5.135945 4.308356 0.981688 0.000000 6 N 7.600940 7.079314 4.056518 4.801655 4.079679 7 N 5.583881 6.069345 4.028681 2.739204 1.910493 8 N 5.635017 6.221950 2.974749 2.940131 2.488047 9 N 2.562738 5.649642 5.341413 4.203153 5.166683 10 N 9.352093 11.758424 12.273689 11.748288 12.725369 11 C 6.838442 6.597044 4.500228 4.004613 3.135045 12 C 6.905025 6.826554 3.017557 4.235972 3.732346 13 C 4.672581 6.146364 2.762062 2.415718 2.479856 14 C 3.356549 4.914324 2.963989 1.379124 1.913086 15 C 3.717451 3.693116 2.416698 2.485105 2.954717 16 C 3.612104 2.337560 3.599031 2.810748 3.190337 17 C 4.726449 1.344989 3.983687 4.131387 4.402693 18 C 5.653805 2.402347 3.556928 5.048236 5.347384 19 C 5.842553 3.581754 2.339547 4.858701 5.128387 20 C 5.127457 4.057656 1.352867 3.792208 4.064469 21 C 2.869400 4.869078 3.250681 2.400712 3.214130 22 C 1.743558 5.035209 4.675022 2.908086 3.874164 23 C 1.715020 6.058073 7.069067 4.513463 5.440108 24 C 2.543199 6.191006 6.664322 4.945208 5.919273 25 C 3.989229 7.206032 7.712629 6.399775 7.376261 26 C 4.705785 8.065015 9.047424 7.370902 8.334224 27 C 6.079671 9.147573 10.088171 8.701690 9.671428 28 C 6.767772 9.459651 9.976824 9.169734 10.147131 29 C 6.299411 8.746582 8.790127 8.418150 9.385749 30 C 4.983927 7.608182 7.579993 7.034473 8.001474 31 C 8.197407 10.715315 11.231940 10.595892 11.573160 32 H 7.352826 6.889013 5.471188 4.585985 3.634708 33 H 7.412852 7.289132 2.753012 4.928807 4.578321 34 H 3.018505 2.588218 4.477125 2.442455 2.835392 35 H 6.298244 2.662578 4.489758 6.028657 6.373552 36 H 3.734166 5.612851 3.048920 3.327390 4.060862 37 H 2.444593 6.670856 8.105004 5.281246 6.152743 38 H 4.431489 8.061858 9.386156 7.231793 8.163250 39 H 6.775612 9.897218 11.101583 9.495797 10.453188 40 H 7.123113 9.230979 8.929782 9.030694 9.980218 41 H 4.918505 7.205303 6.657079 6.581515 7.520823 42 H 5.268870 6.495870 2.228378 3.352246 3.514237 43 H 4.670279 6.975690 3.803115 2.606203 2.701076 6 7 8 9 10 6 N 0.000000 7 N 2.247506 0.000000 8 N 2.184468 1.354820 0.000000 9 N 8.203134 6.628389 6.149773 0.000000 10 N 15.704386 14.234960 13.664794 7.611619 0.000000 11 C 1.353566 1.319146 2.091624 7.832339 15.433223 12 C 1.321483 2.197605 1.339368 7.205785 14.607302 13 C 3.608966 2.434694 1.453992 4.889766 12.320619 14 C 4.487241 2.887976 2.443399 3.774958 11.368357 15 C 4.973234 3.790551 3.315924 3.606777 10.974961 16 C 5.604839 4.290447 4.238862 4.024201 11.127493 17 C 6.201386 5.246324 5.171162 4.826543 11.373956 18 C 6.470207 5.911185 5.538752 5.108025 11.248607 19 C 5.720278 5.407008 4.767781 5.058317 11.444945 20 C 4.816539 4.313632 3.558525 4.523267 11.464349 21 C 5.798602 4.351441 3.770012 2.408985 9.945196 22 C 7.095692 5.400098 5.045267 1.299206 8.870311 23 C 9.191796 7.245697 7.169533 2.303041 7.766053 24 C 9.315085 7.568234 7.251839 1.377505 6.860218 25 C 10.646291 8.981298 8.578997 2.458511 5.385785 26 C 11.822149 10.041923 9.749995 3.742858 4.826133 27 C 13.057269 11.342056 10.982008 4.878333 3.505506 28 C 13.238488 11.692360 11.182811 5.072368 2.590905 29 C 12.208314 10.804292 10.186149 4.220090 3.506217 30 C 10.881030 9.432330 8.847618 2.835854 4.827493 31 C 14.597632 13.096995 12.550769 6.472434 1.157135 32 H 2.150348 2.100160 3.133013 8.589997 16.197239 33 H 2.149061 3.226824 2.129087 7.353757 14.528687 34 H 5.911324 4.275635 4.499425 4.109572 11.211360 35 H 7.505490 6.993228 6.621716 5.559335 11.016430 36 H 6.051680 4.895537 4.045915 2.565177 9.702888 37 H 10.044591 8.015739 8.055907 3.346237 7.734560 38 H 11.861537 9.956923 9.805959 4.102493 5.626712 39 H 13.965004 12.179263 11.887797 5.843078 3.487832 40 H 12.527686 11.277968 10.555231 4.848703 3.489176 41 H 10.106550 8.805918 8.115029 2.457689 5.644165 42 H 3.932311 3.308703 2.068061 4.951925 12.120960 43 H 4.149561 2.786785 2.084068 5.073502 12.372036 11 12 13 14 15 11 C 0.000000 12 C 2.092756 0.000000 13 C 3.482946 2.537713 0.000000 14 C 4.071618 3.616554 1.516008 0.000000 15 C 4.721261 4.153957 2.692846 1.565821 0.000000 16 C 5.124749 5.074534 3.900036 2.591046 1.479572 17 C 5.856451 5.768747 4.988340 3.821590 2.449720 18 C 6.422301 5.905163 5.303674 4.368581 2.816932 19 C 5.892965 4.991241 4.503442 3.883011 2.435731 20 C 4.946389 3.937695 3.175127 2.672486 1.469097 21 C 5.501899 4.805974 2.592783 1.467933 1.580910 22 C 6.624275 6.181918 3.869912 2.617230 2.687770 23 C 8.504234 8.401840 6.064162 4.789504 4.902325 24 C 8.810117 8.387222 6.022685 4.833302 4.742600 25 C 10.212520 9.659603 7.298758 6.185073 5.975320 26 C 11.293661 10.885325 8.493615 7.338558 7.188055 27 C 12.586358 12.075879 9.691782 8.584608 8.361266 28 C 12.904520 12.180377 9.856529 8.844404 8.510834 29 C 11.978986 11.106288 8.855179 7.921550 7.522017 30 C 10.614931 9.803279 7.529056 6.553558 6.195858 31 C 14.301048 13.515766 11.212952 10.236917 9.866350 32 H 1.080619 3.137138 4.465890 4.892000 5.499283 33 H 3.150773 1.079938 2.878605 4.061604 4.446706 34 H 5.196289 5.493446 4.175559 2.767953 2.219484 35 H 7.480636 6.953519 6.345767 5.375943 3.813267 36 H 5.974992 4.908156 2.749504 2.176154 2.210141 37 H 9.269280 9.319012 7.002222 5.728610 5.881238 38 H 11.218942 11.005144 8.610311 7.402768 7.359651 39 H 13.434131 13.016259 10.614127 9.481280 9.295612 40 H 12.409207 11.380700 9.225798 8.394381 7.921019 41 H 9.943703 8.988913 6.801518 5.920627 5.496346 42 H 4.147388 2.665890 1.085314 2.173634 2.900890 43 H 3.897804 3.175106 1.092852 2.118310 3.555454 16 17 18 19 20 16 C 0.000000 17 C 1.343884 0.000000 18 C 2.412858 1.446891 0.000000 19 C 2.771024 2.376828 1.348242 0.000000 20 C 2.436618 2.723306 2.346365 1.333352 0.000000 21 C 2.638916 3.736995 4.073905 3.652825 2.647815 22 C 3.116438 4.168295 4.696120 4.620989 3.879426 23 C 4.781569 5.656110 6.400838 6.682583 6.156421 24 C 4.860535 5.616100 6.060344 6.221190 5.774598 25 C 6.106401 6.686799 6.944279 7.124725 6.829097 26 C 7.162304 7.718450 8.086284 8.388078 8.123965 27 C 8.365971 8.819660 9.054506 9.351953 9.179816 28 C 8.657261 9.022043 9.033883 9.227244 9.131745 29 C 7.814360 8.164337 8.033574 8.101172 8.007697 30 C 6.511548 6.962838 6.929012 6.972906 6.777673 31 C 10.016694 10.309385 10.237620 10.433152 10.407378 32 H 5.669962 6.333782 7.025216 6.646751 5.800119 33 H 5.535597 6.136922 6.025715 4.936500 3.937907 34 H 1.081344 2.108213 3.396307 3.852174 3.426405 35 H 3.308608 2.182998 1.088571 2.160062 3.325413 36 H 3.477710 4.389929 4.391465 3.714610 2.719605 37 H 5.615999 6.440268 7.272403 7.655742 7.169050 38 H 7.204280 7.824996 8.374801 8.754072 8.435709 39 H 9.217450 9.665682 9.971587 10.334331 10.169264 40 H 8.313479 8.582668 8.273848 8.248651 8.224804 41 H 5.978058 6.415598 6.237169 6.134101 5.926719 42 H 4.301264 5.232711 5.252148 4.244028 2.944441 43 H 4.684394 5.875457 6.285645 5.533646 4.204193 21 22 23 24 25 21 C 0.000000 22 C 1.477127 0.000000 23 C 3.889853 2.424655 0.000000 24 C 3.615130 2.219646 1.365239 0.000000 25 C 4.863895 3.588351 2.539041 1.474571 0.000000 26 C 6.102280 4.727140 3.023789 2.507568 1.399396 27 C 7.282688 5.975548 4.406145 3.776882 2.419892 28 C 7.447171 6.307262 5.211569 4.269330 2.794880 29 C 6.478386 5.512840 4.953520 3.762255 2.420016 30 C 5.119815 4.128689 3.772666 2.484321 1.398465 31 C 8.822841 7.723274 6.621740 5.703088 4.228650 32 H 6.332262 7.343008 9.051655 9.479671 10.912605 33 H 5.019708 6.466327 8.793604 8.616525 9.793381 34 H 2.956691 3.078477 4.326753 4.704456 6.039990 35 H 4.916629 5.353091 6.821148 6.396643 7.099795 36 H 1.084737 2.125191 4.474766 3.906516 4.938026 37 H 4.931524 3.482886 1.079588 2.209049 2.944885 38 H 6.306249 4.852436 2.724248 2.736986 2.160491 39 H 8.228050 6.869522 5.064500 4.650234 3.402056 40 H 6.931975 6.144416 5.894501 4.629205 3.402304 41 H 4.457911 3.726383 4.038966 2.673873 2.143475 42 H 2.757596 4.147388 6.475436 6.205565 7.349299 43 H 3.054957 4.071604 6.035788 6.083712 7.355630 26 27 28 29 30 26 C 0.000000 27 C 1.383333 0.000000 28 C 2.406355 1.398459 0.000000 29 C 2.783256 2.420802 1.397400 0.000000 30 C 2.408787 2.783169 2.406304 1.384392 0.000000 31 C 3.717132 2.452647 1.433770 2.452621 3.717885 32 H 11.927971 13.249466 13.644903 12.776587 11.401946 33 H 11.079322 12.200072 12.182877 11.033125 9.785442 34 H 6.953142 8.228873 8.691075 7.988321 6.666841 35 H 8.179515 9.033959 8.943100 7.972273 6.994396 36 H 6.267041 7.326368 7.303229 6.205811 4.917005 37 H 2.912338 4.247834 5.289644 5.314970 4.316048 38 H 1.083732 2.128681 3.382138 3.866911 3.397302 39 H 2.144460 1.083742 2.155129 3.402648 3.866906 40 H 3.867111 3.402781 2.154042 1.083860 2.145784 41 H 3.386874 3.865692 3.390482 2.143858 1.082571 42 H 8.626589 9.735193 9.745389 8.641531 7.376022 43 H 8.476183 9.682068 9.910191 8.978194 7.665648 31 32 33 34 35 31 C 0.000000 32 H 15.055650 0.000000 33 H 13.469777 4.166217 0.000000 34 H 10.081345 5.608327 6.100011 0.000000 35 H 10.060788 8.050775 7.019809 4.189737 0.000000 36 H 8.617366 6.901924 4.890849 3.965511 5.167725 37 H 6.629039 9.737523 9.765802 5.035087 7.637176 38 H 4.579434 11.775314 11.298910 6.835174 8.521396 39 H 2.673682 14.054872 13.181102 9.000472 9.927640 40 H 2.673743 13.254834 11.207631 8.607017 8.154684 41 H 4.593750 10.782234 8.897377 6.280689 6.350365 42 H 11.047903 5.197439 2.574013 4.786930 6.240364 43 H 11.265286 4.803713 3.535550 4.773561 7.311872 36 37 38 39 40 36 H 0.000000 37 H 5.545499 0.000000 38 H 6.628991 2.243913 0.000000 39 H 8.329062 4.694296 2.451011 0.000000 40 H 6.515713 6.336698 4.950747 4.297685 0.000000 41 H 4.100971 4.789952 4.289800 4.949434 2.475383 42 H 2.493736 7.477738 8.874446 10.710409 8.890166 43 H 3.188810 6.908046 8.535892 10.563655 9.395556 41 42 43 41 H 0.000000 42 H 6.541137 0.000000 43 H 7.014959 1.774861 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3200260 0.0637916 0.0616280 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3787619964 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.001587 0.000314 0.000064 Rot= 1.000000 -0.000006 0.000018 -0.000025 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1035 317. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1035 317. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11935568 A.U. after 10 cycles NFock= 10 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 0.000008719 -0.000090363 0.000055601 2 9 0.000216681 0.000071520 0.000036636 3 9 0.000274521 0.000024165 -0.000005595 4 8 0.000003665 -0.000096645 -0.000339840 5 1 -0.000004499 -0.000039942 0.000146364 6 7 -0.000013382 0.000173460 0.000112191 7 7 -0.000147723 -0.000085622 0.000035231 8 7 -0.000000077 0.000099992 0.000123026 9 7 0.000045463 0.000042237 -0.000074857 10 7 -0.000220667 0.000374724 0.000836956 11 6 0.000090143 -0.000144326 0.000098531 12 6 0.000030813 0.000062641 -0.000312160 13 6 0.000163782 -0.000057864 -0.000108644 14 6 0.000088171 0.000231168 0.000127622 15 6 -0.000210244 -0.000096030 0.000153514 16 6 0.000234063 0.000100208 0.000063890 17 6 -0.000395256 -0.000130014 -0.000215259 18 6 0.000003534 0.000073751 0.000141464 19 6 0.000190626 -0.000194929 -0.000228177 20 6 -0.000376539 0.000102728 0.000116862 21 6 0.000013537 0.000024815 -0.000164305 22 6 -0.000016831 0.000129546 0.000044093 23 6 -0.000044268 -0.000059022 -0.000033774 24 6 -0.000022806 -0.000081190 0.000043082 25 6 -0.000010063 -0.000065703 -0.000018060 26 6 -0.000050436 -0.000075329 0.000028389 27 6 -0.000036569 -0.000079120 0.000036091 28 6 0.000033515 0.000030695 -0.000016952 29 6 0.000045041 0.000046307 -0.000064931 30 6 0.000028947 0.000163669 0.000082146 31 6 0.000205839 -0.000413958 -0.000882406 32 1 -0.000011650 0.000005512 0.000032502 33 1 -0.000020221 -0.000022887 0.000049385 34 1 -0.000014346 0.000015811 0.000043853 35 1 -0.000003801 -0.000023805 0.000053083 36 1 -0.000000544 -0.000025172 -0.000018912 37 1 0.000004545 0.000046541 0.000011849 38 1 -0.000004354 0.000048050 0.000019359 39 1 0.000005304 -0.000006549 -0.000023510 40 1 0.000005912 -0.000002670 -0.000012727 41 1 -0.000016717 -0.000014811 0.000028358 42 1 0.000056548 -0.000057749 0.000021666 43 1 -0.000128377 -0.000003841 -0.000021632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882406 RMS 0.000162221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942869 RMS 0.000085632 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= -6.80D-06 DEPred=-6.49D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 5.0454D-01 6.5862D-02 Trust test= 1.05D+00 RLast= 2.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00288 0.00888 0.01053 0.01095 0.01152 Eigenvalues --- 0.01442 0.01582 0.01631 0.01639 0.01705 Eigenvalues --- 0.01773 0.01803 0.01863 0.02011 0.02049 Eigenvalues --- 0.02114 0.02123 0.02136 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02255 0.02336 0.02398 0.02492 0.02511 Eigenvalues --- 0.02522 0.02565 0.02655 0.02719 0.02902 Eigenvalues --- 0.03759 0.04658 0.05506 0.05752 0.06478 Eigenvalues --- 0.08518 0.09143 0.09234 0.10950 0.12724 Eigenvalues --- 0.12916 0.15730 0.15848 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16104 Eigenvalues --- 0.16914 0.17588 0.17899 0.20438 0.21076 Eigenvalues --- 0.22027 0.22838 0.22973 0.23171 0.23280 Eigenvalues --- 0.23849 0.24127 0.24399 0.24510 0.24619 Eigenvalues --- 0.24882 0.24998 0.25002 0.25914 0.26256 Eigenvalues --- 0.29078 0.29399 0.30437 0.30492 0.30996 Eigenvalues --- 0.33224 0.33264 0.34349 0.34513 0.34990 Eigenvalues --- 0.35250 0.35257 0.35316 0.35368 0.35452 Eigenvalues --- 0.35472 0.35496 0.35647 0.35791 0.35810 Eigenvalues --- 0.35926 0.36007 0.36047 0.40361 0.41039 Eigenvalues --- 0.42144 0.42589 0.42773 0.46029 0.46278 Eigenvalues --- 0.47004 0.47768 0.48052 0.48622 0.49523 Eigenvalues --- 0.50174 0.50699 0.51992 0.52483 0.53457 Eigenvalues --- 0.54642 0.55742 0.56337 0.58679 0.60689 Eigenvalues --- 0.62023 0.64923 1.47180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.75757370D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94755 -0.50371 -0.23436 -0.31740 -0.05157 RFO-DIIS coefs: 0.06824 0.09124 Iteration 1 RMS(Cart)= 0.00472673 RMS(Int)= 0.00000784 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29485 0.00011 -0.00007 0.00035 0.00029 3.29513 R2 3.24092 -0.00002 0.00034 -0.00029 0.00004 3.24096 R3 2.54166 -0.00023 -0.00124 0.00036 -0.00088 2.54078 R4 2.55655 0.00026 0.00155 -0.00041 0.00114 2.55769 R5 1.85512 -0.00013 0.00096 -0.00075 0.00022 1.85534 R6 2.60617 0.00015 -0.00056 0.00052 -0.00004 2.60613 R7 2.55787 0.00014 -0.00056 0.00053 -0.00003 2.55784 R8 2.49724 -0.00015 -0.00108 0.00029 -0.00079 2.49645 R9 2.56024 0.00003 0.00074 -0.00057 0.00018 2.56041 R10 2.49283 -0.00007 0.00009 -0.00013 -0.00004 2.49278 R11 2.53104 0.00011 0.00100 -0.00030 0.00070 2.53174 R12 2.74765 -0.00015 -0.00041 0.00004 -0.00037 2.74728 R13 2.45514 -0.00002 -0.00051 0.00028 -0.00023 2.45491 R14 2.60311 0.00010 0.00009 0.00007 0.00017 2.60328 R15 2.18667 0.00094 -0.00145 0.00164 0.00018 2.18685 R16 2.04207 -0.00002 0.00010 -0.00018 -0.00008 2.04200 R17 2.04079 -0.00002 0.00010 -0.00015 -0.00005 2.04074 R18 2.86484 -0.00000 0.00074 -0.00014 0.00061 2.86545 R19 2.05095 -0.00003 -0.00005 -0.00009 -0.00014 2.05080 R20 2.06519 -0.00009 0.00016 -0.00037 -0.00021 2.06499 R21 2.95897 -0.00000 0.00094 0.00046 0.00140 2.96037 R22 2.77399 0.00001 -0.00054 -0.00005 -0.00060 2.77340 R23 2.79599 -0.00013 -0.00068 -0.00034 -0.00102 2.79497 R24 2.77619 -0.00004 -0.00025 -0.00026 -0.00053 2.77566 R25 2.98749 -0.00009 0.00086 -0.00049 0.00037 2.98785 R26 2.53957 0.00009 0.00062 -0.00012 0.00050 2.54007 R27 2.04344 -0.00001 0.00003 -0.00007 -0.00004 2.04340 R28 2.73423 0.00004 -0.00092 0.00019 -0.00072 2.73351 R29 2.54781 0.00007 0.00049 0.00027 0.00076 2.54857 R30 2.05710 0.00000 0.00033 -0.00015 0.00017 2.05727 R31 2.51967 -0.00018 -0.00001 0.00011 0.00009 2.51976 R32 2.79137 0.00006 -0.00004 0.00014 0.00010 2.79146 R33 2.04986 -0.00003 0.00010 -0.00014 -0.00004 2.04981 R34 2.57993 -0.00000 -0.00004 0.00008 0.00004 2.57997 R35 2.04013 -0.00003 0.00019 -0.00024 -0.00005 2.04008 R36 2.78654 0.00002 -0.00016 0.00018 0.00002 2.78655 R37 2.64447 0.00005 -0.00021 0.00026 0.00005 2.64453 R38 2.64272 0.00013 0.00028 0.00012 0.00040 2.64312 R39 2.61412 -0.00005 -0.00033 0.00012 -0.00021 2.61391 R40 2.04796 -0.00005 0.00030 -0.00034 -0.00005 2.04791 R41 2.64270 0.00006 0.00010 0.00005 0.00016 2.64286 R42 2.04797 -0.00001 0.00022 -0.00018 0.00004 2.04801 R43 2.64070 0.00004 -0.00005 0.00012 0.00006 2.64077 R44 2.70943 -0.00005 0.00025 -0.00029 -0.00004 2.70939 R45 2.61612 -0.00009 -0.00035 0.00002 -0.00033 2.61579 R46 2.04820 -0.00000 0.00028 -0.00019 0.00009 2.04829 R47 2.04576 -0.00004 0.00002 -0.00012 -0.00010 2.04567 A1 1.55368 0.00003 0.00019 -0.00020 -0.00001 1.55368 A2 1.86848 0.00011 -0.00071 0.00101 0.00030 1.86878 A3 1.79666 0.00001 0.00128 -0.00128 -0.00000 1.79666 A4 1.79629 -0.00008 0.00059 -0.00098 -0.00039 1.79591 A5 1.90780 0.00007 -0.00074 0.00070 -0.00004 1.90776 A6 2.09680 -0.00024 -0.00020 -0.00079 -0.00099 2.09582 A7 2.27849 0.00018 0.00098 0.00007 0.00104 2.27953 A8 1.95493 -0.00001 0.00029 -0.00031 -0.00002 1.95491 A9 1.99781 0.00004 -0.00085 0.00125 0.00041 1.99822 A10 2.15938 0.00000 0.00039 -0.00044 -0.00005 2.15933 A11 2.12599 -0.00005 0.00046 -0.00081 -0.00035 2.12564 A12 1.92617 -0.00005 -0.00029 0.00032 0.00004 1.92621 A13 2.21138 0.00008 0.00006 0.00018 0.00024 2.21162 A14 2.14563 -0.00003 0.00023 -0.00050 -0.00028 2.14535 A15 1.93196 -0.00027 -0.00013 -0.00057 -0.00071 1.93125 A16 1.88815 0.00009 0.00017 0.00054 0.00071 1.88886 A17 1.90250 0.00009 -0.00000 -0.00001 -0.00001 1.90248 A18 1.95995 0.00011 0.00001 0.00084 0.00084 1.96079 A19 1.87567 -0.00000 -0.00064 -0.00054 -0.00118 1.87449 A20 1.90490 -0.00003 0.00061 -0.00028 0.00033 1.90524 A21 1.97263 -0.00011 -0.00089 -0.00016 -0.00104 1.97159 A22 2.00629 -0.00001 0.00018 -0.00031 -0.00013 2.00616 A23 2.00589 0.00006 -0.00014 0.00043 0.00029 2.00618 A24 2.12570 0.00009 0.00041 0.00005 0.00046 2.12617 A25 2.10585 0.00007 0.00081 0.00029 0.00110 2.10695 A26 2.03455 0.00004 -0.00138 0.00016 -0.00122 2.03333 A27 2.15362 -0.00007 -0.00007 -0.00028 -0.00035 2.15327 A28 1.94516 0.00001 0.00128 -0.00025 0.00102 1.94619 A29 2.07877 0.00002 -0.00024 0.00035 0.00011 2.07888 A30 2.10209 -0.00002 -0.00014 0.00021 0.00008 2.10217 A31 2.09951 0.00007 -0.00015 0.00044 0.00030 2.09981 A32 2.08279 -0.00003 0.00034 -0.00032 0.00001 2.08281 A33 2.10078 -0.00003 -0.00020 -0.00011 -0.00032 2.10046 A34 2.10775 0.00005 0.00057 -0.00031 0.00026 2.10801 A35 2.07162 0.00007 -0.00024 0.00033 0.00009 2.07171 A36 2.08785 -0.00013 -0.00036 -0.00018 -0.00054 2.08731 A37 2.03251 -0.00001 0.00196 -0.00045 0.00152 2.03403 A38 2.06241 -0.00001 -0.00112 0.00018 -0.00095 2.06146 A39 2.17316 0.00002 -0.00057 0.00011 -0.00046 2.17270 A40 2.13081 0.00003 -0.00169 0.00006 -0.00164 2.12917 A41 2.05544 -0.00009 -0.00074 -0.00024 -0.00097 2.05447 A42 2.11421 0.00008 -0.00055 -0.00001 -0.00055 2.11366 A43 2.10560 0.00001 0.00148 0.00024 0.00171 2.10731 A44 2.18893 0.00004 -0.00034 0.00034 0.00000 2.18893 A45 2.02742 -0.00004 0.00029 -0.00047 -0.00017 2.02724 A46 2.14656 -0.00004 -0.00055 -0.00009 -0.00064 2.14592 A47 1.93098 0.00002 -0.00001 -0.00016 -0.00017 1.93081 A48 1.94048 0.00000 0.00023 0.00008 0.00031 1.94079 A49 1.98895 -0.00003 -0.00017 0.00019 0.00002 1.98896 A50 2.19526 0.00001 -0.00032 -0.00005 -0.00037 2.19490 A51 2.09870 0.00002 0.00048 -0.00015 0.00033 2.09903 A52 1.93378 -0.00001 -0.00033 0.00027 -0.00006 1.93371 A53 2.09993 0.00004 0.00103 -0.00047 0.00056 2.10049 A54 2.24947 -0.00003 -0.00070 0.00019 -0.00050 2.24897 A55 1.99339 0.00002 0.00003 0.00004 0.00007 1.99346 A56 2.07775 0.00001 -0.00008 0.00005 -0.00003 2.07772 A57 2.21204 -0.00003 0.00005 -0.00009 -0.00004 2.21200 A58 2.12025 -0.00003 0.00004 -0.00012 -0.00007 2.12018 A59 2.08871 0.00001 -0.00010 0.00007 -0.00004 2.08867 A60 2.07422 0.00002 0.00006 0.00005 0.00011 2.07434 A61 2.10881 -0.00002 -0.00003 -0.00004 -0.00007 2.10874 A62 2.10140 0.00002 -0.00025 0.00029 0.00004 2.10145 A63 2.07297 -0.00001 0.00028 -0.00025 0.00002 2.07300 A64 2.09043 -0.00003 0.00030 -0.00032 -0.00002 2.09041 A65 2.09880 -0.00000 0.00025 -0.00020 0.00004 2.09884 A66 2.09395 0.00004 -0.00055 0.00052 -0.00002 2.09393 A67 2.09370 0.00007 -0.00053 0.00061 0.00008 2.09378 A68 2.09411 -0.00005 0.00013 -0.00026 -0.00013 2.09398 A69 2.09537 -0.00002 0.00040 -0.00035 0.00005 2.09542 A70 2.09036 -0.00004 0.00054 -0.00050 0.00004 2.09041 A71 2.09357 0.00003 -0.00064 0.00056 -0.00008 2.09349 A72 2.09925 0.00000 0.00010 -0.00006 0.00004 2.09929 A73 2.10883 -0.00001 -0.00034 0.00020 -0.00014 2.10869 A74 2.07652 0.00001 -0.00037 0.00027 -0.00010 2.07642 A75 2.09784 -0.00000 0.00071 -0.00046 0.00024 2.09808 A76 3.14109 0.00004 -0.00067 0.00049 -0.00018 3.14091 A77 3.14132 0.00003 -0.00051 0.00218 0.00166 3.14299 D1 0.00880 0.00003 -0.00090 0.00111 0.00020 0.00901 D2 3.12484 0.00002 -0.00135 0.00079 -0.00055 3.12428 D3 -0.00770 -0.00003 0.00091 -0.00099 -0.00008 -0.00778 D4 3.13814 -0.00001 0.00058 -0.00046 0.00012 3.13826 D5 -0.82068 0.00005 -0.00230 0.00282 0.00052 -0.82016 D6 1.72766 0.00004 -0.00260 0.00224 -0.00035 1.72731 D7 2.95017 0.00001 -0.00231 0.00194 -0.00036 2.94980 D8 -0.00879 0.00006 -0.00106 0.00251 0.00145 -0.00734 D9 3.13419 -0.00001 0.00042 -0.00082 -0.00040 3.13380 D10 0.00773 -0.00003 0.00024 -0.00103 -0.00079 0.00694 D11 -3.13189 -0.00002 0.00243 -0.00217 0.00025 -3.13164 D12 -0.00090 0.00004 -0.00117 0.00206 0.00090 -0.00001 D13 3.12739 0.00004 0.00124 0.00089 0.00213 3.12951 D14 0.00613 -0.00006 0.00139 -0.00287 -0.00148 0.00465 D15 -3.13683 0.00001 -0.00006 0.00039 0.00033 -3.13650 D16 -0.00456 -0.00001 0.00060 -0.00066 -0.00006 -0.00461 D17 3.13515 -0.00002 -0.00149 0.00044 -0.00105 3.13410 D18 -3.13101 0.00000 -0.00212 0.00068 -0.00144 -3.13245 D19 0.00870 -0.00001 -0.00421 0.00178 -0.00243 0.00627 D20 -0.85842 0.00002 -0.00391 0.00119 -0.00272 -0.86115 D21 -3.01273 -0.00001 -0.00395 0.00016 -0.00379 -3.01652 D22 1.20107 -0.00008 -0.00477 0.00019 -0.00459 1.19648 D23 2.26665 0.00001 -0.00095 -0.00026 -0.00121 2.26544 D24 0.11234 -0.00002 -0.00098 -0.00130 -0.00228 0.11006 D25 -1.95705 -0.00009 -0.00181 -0.00127 -0.00307 -1.96012 D26 -0.00731 -0.00002 0.00063 -0.00090 -0.00026 -0.00758 D27 -3.12490 -0.00001 0.00106 -0.00060 0.00046 -3.12444 D28 0.00117 -0.00000 0.00009 0.00011 0.00020 0.00137 D29 -3.13998 0.00000 -0.00051 0.00042 -0.00009 -3.14007 D30 1.14777 -0.00004 0.00330 -0.00105 0.00225 1.15001 D31 -1.35486 0.00002 0.00375 -0.00029 0.00346 -1.35140 D32 -2.66311 -0.00001 0.00288 -0.00008 0.00280 -2.66031 D33 -3.02312 -0.00004 0.00343 -0.00020 0.00323 -3.01988 D34 0.75744 0.00003 0.00388 0.00057 0.00445 0.76189 D35 -0.55080 0.00000 0.00301 0.00078 0.00378 -0.54702 D36 -0.92803 -0.00000 0.00377 -0.00039 0.00338 -0.92465 D37 2.85253 0.00006 0.00422 0.00037 0.00459 2.85712 D38 1.54429 0.00003 0.00335 0.00058 0.00393 1.54821 D39 -0.03526 0.00006 -0.00047 0.00017 -0.00029 -0.03555 D40 -2.56643 0.00008 -0.00055 0.00095 0.00039 -2.56604 D41 2.45611 -0.00004 -0.00127 -0.00055 -0.00183 2.45428 D42 -0.07506 -0.00001 -0.00136 0.00022 -0.00114 -0.07621 D43 0.09748 0.00000 -0.00078 0.00058 -0.00020 0.09728 D44 2.67165 -0.00000 -0.00031 0.00048 0.00018 2.67183 D45 -2.36299 0.00003 -0.00009 -0.00020 -0.00029 -2.36328 D46 0.21119 0.00002 0.00038 -0.00030 0.00008 0.21126 D47 -2.86827 0.00006 0.00482 0.00095 0.00575 -2.86252 D48 0.28874 0.00006 0.00567 0.00051 0.00618 0.29492 D49 -0.26675 0.00000 0.00456 0.00023 0.00479 -0.26196 D50 2.89026 0.00000 0.00542 -0.00020 0.00522 2.89548 D51 2.30455 0.00002 0.00602 0.00080 0.00681 2.31136 D52 -0.82162 0.00002 0.00687 0.00037 0.00724 -0.81438 D53 0.05298 -0.00003 -0.00791 -0.00100 -0.00891 0.04408 D54 3.06108 -0.00004 -0.00630 -0.00110 -0.00741 3.05368 D55 -2.50526 -0.00002 -0.00720 -0.00039 -0.00760 -2.51286 D56 0.50284 -0.00002 -0.00559 -0.00049 -0.00609 0.49674 D57 1.21526 -0.00005 -0.00865 -0.00102 -0.00967 1.20560 D58 -2.05982 -0.00005 -0.00704 -0.00112 -0.00816 -2.06799 D59 -0.20831 -0.00002 -0.00170 -0.00059 -0.00230 -0.21061 D60 -2.56122 -0.00001 -0.00144 -0.00041 -0.00184 -2.56306 D61 2.31108 0.00001 0.00034 -0.00012 0.00021 2.31129 D62 -0.04183 0.00002 0.00060 0.00006 0.00067 -0.04116 D63 3.13489 -0.00000 -0.00095 0.00043 -0.00051 3.13438 D64 -0.20021 -0.00000 -0.00116 -0.00046 -0.00162 -0.20182 D65 -0.02228 -0.00000 -0.00181 0.00086 -0.00095 -0.02322 D66 2.92581 -0.00000 -0.00202 -0.00003 -0.00205 2.92376 D67 -2.84773 0.00003 -0.00112 -0.00013 -0.00123 -2.84896 D68 0.47121 0.00001 -0.00259 0.00080 -0.00178 0.46943 D69 0.48337 0.00003 -0.00100 0.00081 -0.00017 0.48320 D70 -2.48087 0.00001 -0.00248 0.00174 -0.00073 -2.48160 D71 -0.25292 -0.00009 -0.00033 -0.00116 -0.00148 -0.25440 D72 2.69878 -0.00007 0.00121 -0.00215 -0.00093 2.69786 D73 2.75341 0.00005 0.00542 0.00086 0.00628 2.75969 D74 -0.25015 0.00006 0.00377 0.00099 0.00475 -0.24541 D75 -0.09405 -0.00000 0.00438 -0.00040 0.00399 -0.09006 D76 3.02051 -0.00001 0.00391 -0.00072 0.00318 3.02369 D77 1.24205 0.00002 0.00427 0.00013 0.00440 1.24645 D78 -1.92658 0.00001 0.00379 -0.00020 0.00360 -1.92298 D79 -2.69190 0.00001 0.00390 -0.00015 0.00376 -2.68814 D80 0.42266 0.00000 0.00342 -0.00047 0.00295 0.42561 D81 0.00548 0.00002 -0.00077 0.00072 -0.00005 0.00543 D82 -3.13660 0.00002 -0.00012 0.00039 0.00027 -3.13633 D83 -3.14082 0.00000 -0.00040 0.00013 -0.00027 -3.14109 D84 0.00028 -0.00000 0.00025 -0.00020 0.00005 0.00033 D85 -3.11952 -0.00002 -0.00336 -0.00087 -0.00423 -3.12376 D86 0.02214 -0.00002 -0.00340 -0.00095 -0.00435 0.01779 D87 0.02258 -0.00002 -0.00405 -0.00052 -0.00457 0.01801 D88 -3.11895 -0.00002 -0.00409 -0.00059 -0.00468 -3.12363 D89 -3.14019 -0.00000 -0.00030 -0.00003 -0.00033 -3.14052 D90 0.00298 -0.00000 -0.00051 -0.00008 -0.00060 0.00239 D91 0.00134 -0.00000 -0.00026 0.00004 -0.00022 0.00112 D92 -3.13868 -0.00000 -0.00047 -0.00001 -0.00048 -3.13916 D93 3.14072 0.00000 0.00027 0.00003 0.00030 3.14102 D94 -0.00086 0.00000 0.00025 -0.00002 0.00023 -0.00063 D95 -0.00081 0.00000 0.00023 -0.00005 0.00018 -0.00062 D96 3.14080 0.00000 0.00021 -0.00010 0.00012 3.14092 D97 -0.00089 0.00000 0.00011 0.00001 0.00012 -0.00077 D98 3.14159 -0.00000 -0.00002 -0.00004 -0.00006 3.14152 D99 3.13915 0.00000 0.00032 0.00007 0.00038 3.13953 D100 -0.00156 0.00000 0.00019 0.00001 0.00020 -0.00136 D101 -0.00010 -0.00000 0.00008 -0.00007 0.00001 -0.00009 D102 -3.14116 -0.00000 0.00014 -0.00017 -0.00004 -3.14119 D103 3.14061 0.00000 0.00021 -0.00002 0.00020 3.14080 D104 -0.00045 0.00000 0.00027 -0.00012 0.00015 -0.00029 D105 0.00063 0.00000 -0.00011 0.00007 -0.00005 0.00058 D106 -3.14130 0.00000 -0.00012 0.00008 -0.00004 -3.14135 D107 -3.14151 0.00000 -0.00017 0.00017 0.00000 -3.14151 D108 -0.00025 0.00000 -0.00018 0.00018 0.00000 -0.00025 D109 -0.00016 -0.00000 -0.00004 -0.00001 -0.00005 -0.00022 D110 3.14142 0.00000 -0.00003 0.00004 0.00001 3.14143 D111 -3.14142 -0.00000 -0.00004 -0.00002 -0.00006 -3.14147 D112 0.00016 0.00000 -0.00002 0.00003 0.00001 0.00017 Item Value Threshold Converged? Maximum Force 0.000943 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.022553 0.000006 NO RMS Displacement 0.004726 0.000004 NO Predicted change in Energy=-4.345490D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.728520 5.277305 7.315207 2 9 0 -1.129321 7.891023 3.788000 3 9 0 3.832184 9.715853 3.947030 4 8 0 3.137633 5.676092 4.876774 5 1 0 3.369926 5.430075 3.955118 6 7 0 5.333092 7.398211 0.969789 7 7 0 4.486795 6.003823 2.516371 8 7 0 4.998340 7.109633 3.109072 9 7 0 2.016808 7.546975 8.469926 10 7 0 -0.451307 9.373835 15.434692 11 6 0 4.708928 6.226893 1.235361 12 6 0 5.493324 7.926792 2.169848 13 6 0 4.933886 7.257901 4.553851 14 6 0 3.529659 6.985926 5.057269 15 6 0 2.382842 8.043988 4.917892 16 6 0 1.043563 7.523347 4.567463 17 6 0 0.088781 8.355404 4.117123 18 6 0 0.284885 9.785457 4.211360 19 6 0 1.561130 10.221087 4.194994 20 6 0 2.591629 9.396231 4.383781 21 6 0 3.040368 7.614203 6.290057 22 6 0 2.289190 6.927786 7.360859 23 6 0 1.086077 5.482944 8.892024 24 6 0 1.331761 6.743636 9.354869 25 6 0 0.941625 7.293372 10.666347 26 6 0 0.263313 6.516137 11.611962 27 6 0 -0.097309 7.046070 12.837694 28 6 0 0.218805 8.374440 13.140058 29 6 0 0.896829 9.160817 12.204796 30 6 0 1.252319 8.620295 10.981063 31 6 0 -0.152458 8.928060 14.409430 32 1 0 4.409473 5.520703 0.474263 33 1 0 5.949432 8.878048 2.400688 34 1 0 0.835847 6.469402 4.691206 35 1 0 -0.575206 10.406129 4.456706 36 1 0 3.648376 8.418138 6.690828 37 1 0 0.573485 4.669273 9.382582 38 1 0 0.012002 5.484460 11.395385 39 1 0 -0.622493 6.435863 13.563208 40 1 0 1.141891 10.190242 12.439511 41 1 0 1.777553 9.223080 10.251249 42 1 0 5.277445 8.255375 4.808316 43 1 0 5.595380 6.521675 5.016977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.238318 0.000000 3 F 5.955731 5.288840 0.000000 4 O 2.844395 4.929325 4.203153 0.000000 5 H 3.742693 5.131025 4.310643 0.981802 0.000000 6 N 7.599705 7.067387 4.060560 4.801070 4.079188 7 N 5.582539 6.059647 4.031683 2.738458 1.909601 8 N 5.633891 6.214478 2.975647 2.939735 2.487658 9 N 2.562789 5.651277 5.334437 4.203236 5.166787 10 N 9.351965 11.760267 12.265059 11.748337 12.725396 11 C 6.837330 6.585624 4.504960 4.004028 3.134473 12 C 6.904220 6.817560 3.019685 4.235845 3.732239 13 C 4.671426 6.144091 2.761070 2.415145 2.478992 14 C 3.355856 4.912874 2.962542 1.379104 1.913354 15 C 3.718843 3.692607 2.416257 2.485625 2.955302 16 C 3.614411 2.337557 3.601171 2.809476 3.188843 17 C 4.731933 1.344524 3.986580 4.129320 4.398831 18 C 5.660511 2.401685 3.557816 5.046566 5.343453 19 C 5.848481 3.582368 2.339751 4.858720 5.126702 20 C 5.128720 4.057840 1.353473 3.792176 4.064467 21 C 2.869315 4.870649 3.245564 2.400646 3.214181 22 C 1.743710 5.037794 4.669944 2.908139 3.874300 23 C 1.715043 6.062829 7.064814 4.513139 5.439835 24 C 2.543180 6.193823 6.658146 4.945114 5.919195 25 C 3.989219 7.208166 7.705386 6.399780 7.376253 26 C 4.705702 8.064993 9.040255 7.370898 8.334136 27 C 6.079478 9.147457 10.080307 8.701606 9.671263 28 C 6.767597 9.461084 9.968333 9.169651 10.147018 29 C 6.299322 8.749864 8.781520 8.418101 9.385725 30 C 4.984059 7.612108 7.571894 7.034563 8.001604 31 C 8.197200 10.716552 11.223182 10.595826 11.573061 32 H 7.351549 6.875864 5.476555 4.585175 3.633899 33 H 7.411744 7.280631 2.752422 4.928463 4.578059 34 H 3.017175 2.588180 4.480098 2.441719 2.836121 35 H 6.307379 2.660821 4.490138 6.027842 6.369990 36 H 3.733702 5.615215 3.040769 3.327231 4.060808 37 H 2.444964 6.676718 8.101377 5.281178 6.152745 38 H 4.431388 8.060178 9.379578 7.231775 8.163099 39 H 6.775473 9.895911 11.093844 9.495785 10.453058 40 H 7.123172 9.235445 8.921040 9.030809 9.980393 41 H 4.918525 7.210955 6.648873 6.581483 7.520892 42 H 5.267663 6.497726 2.227911 3.352042 3.514100 43 H 4.667218 6.971880 3.802160 2.602920 2.696624 6 7 8 9 10 6 N 0.000000 7 N 2.247766 0.000000 8 N 2.184461 1.354913 0.000000 9 N 8.201947 6.627743 6.149761 0.000000 10 N 15.703369 14.234636 13.665511 7.611634 0.000000 11 C 1.353549 1.319124 2.091358 7.831287 15.432183 12 C 1.321066 2.197951 1.339739 7.205652 14.607829 13 C 3.608955 2.433912 1.453796 4.891683 12.323563 14 C 4.486630 2.887352 2.442909 3.774880 11.368426 15 C 4.970767 3.788957 3.314465 3.605267 10.972875 16 C 5.599909 4.286231 4.235366 4.022062 11.124550 17 C 6.190697 5.237831 5.164483 4.828845 11.376127 18 C 6.456866 5.901677 5.530980 5.113291 11.254981 19 C 5.709489 5.400241 4.761805 5.062960 11.449828 20 C 4.812800 4.311300 3.556075 4.521809 11.462225 21 C 5.797283 4.350423 3.769206 2.409155 9.945474 22 C 7.094534 5.399281 5.044825 1.299083 8.870190 23 C 9.190604 7.244664 7.168993 2.303183 7.765893 24 C 9.313897 7.567471 7.251740 1.377594 6.860141 25 C 10.645149 8.980716 8.579225 2.458575 5.385695 26 C 11.821022 10.041416 9.750479 3.742961 4.826012 27 C 13.056050 11.341517 10.982522 4.878298 3.505453 28 C 13.237235 11.691804 11.183218 5.072242 2.590982 29 C 12.207072 10.803706 10.186361 4.219964 3.506433 30 C 10.879881 9.431795 8.847769 2.835888 4.827523 31 C 14.596426 13.096515 12.551315 6.472311 1.157233 32 H 2.150268 2.099902 3.132679 8.588437 16.195316 33 H 2.148782 3.227051 2.129243 7.353431 14.529299 34 H 5.910740 4.275054 4.498821 4.102994 11.203347 35 H 7.490937 6.983484 6.614183 5.567696 11.027110 36 H 6.050521 4.894686 4.045190 2.566346 9.704428 37 H 10.043707 8.014978 8.055534 3.346235 7.733766 38 H 11.860417 9.956425 9.806515 4.102624 5.626535 39 H 13.963857 12.178838 11.888511 5.843115 3.487612 40 H 12.526617 11.277553 10.555541 4.848705 3.489400 41 H 10.105321 8.805223 8.114852 2.457576 5.644345 42 H 3.933461 3.308720 2.068346 4.953885 12.123920 43 H 4.149318 2.783911 2.083807 5.077429 12.378451 11 12 13 14 15 11 C 0.000000 12 C 2.092415 0.000000 13 C 3.482234 2.538475 0.000000 14 C 4.071092 3.616409 1.516330 0.000000 15 C 4.719486 4.152178 2.694120 1.566560 0.000000 16 C 5.120410 5.070671 3.899393 2.590252 1.479033 17 C 5.846441 5.760615 4.987012 3.820862 2.449680 18 C 6.410313 5.894935 5.302741 4.368237 2.816617 19 C 5.884016 4.982686 4.503858 3.883927 2.436709 20 C 4.943703 3.934538 3.176090 2.672650 1.468818 21 C 5.500788 4.805292 2.593603 1.467618 1.581104 22 C 6.623300 6.181512 3.870748 2.616996 2.687520 23 C 8.503117 8.401421 6.064310 4.789091 4.902476 24 C 8.809012 8.387073 6.024081 4.833096 4.741566 25 C 10.211436 9.659693 7.300823 6.184997 5.973714 26 C 11.292519 10.885609 8.495963 7.338508 7.185909 27 C 12.585114 12.076167 9.694321 8.584494 8.358843 28 C 12.903293 12.180577 9.859087 8.844275 8.508599 29 C 11.977834 11.106340 8.857533 7.921432 7.520273 30 C 10.613916 9.803294 7.531209 6.553531 6.194534 31 C 14.299842 13.516093 11.215738 10.236835 9.864007 32 H 1.080577 3.136719 4.464964 4.891308 5.497276 33 H 3.150470 1.079912 2.879639 4.061140 4.444382 34 H 5.196386 5.493025 4.175467 2.767204 2.218987 35 H 7.467607 6.942902 6.345934 5.376651 3.813457 36 H 5.973980 4.907598 2.750520 2.175739 2.210173 37 H 9.268510 9.318786 7.002195 5.728365 5.881830 38 H 11.217772 11.005472 8.612585 7.402703 7.357308 39 H 13.432927 13.016710 10.616855 9.481241 9.292986 40 H 12.408258 11.380868 9.228298 8.394437 7.919666 41 H 9.942652 8.988680 6.803287 5.920486 5.495573 42 H 4.147765 2.667599 1.085238 2.174451 2.904379 43 H 3.895293 3.176619 1.092743 2.117631 3.556354 16 17 18 19 20 16 C 0.000000 17 C 1.344148 0.000000 18 C 2.412373 1.446509 0.000000 19 C 2.772077 2.377950 1.348645 0.000000 20 C 2.436789 2.723724 2.345697 1.333400 0.000000 21 C 2.638715 3.739370 4.077746 3.656949 2.647807 22 C 3.115982 4.171537 4.701369 4.625862 3.879134 23 C 4.781933 5.660858 6.407975 6.688630 6.156684 24 C 4.859039 5.619321 6.066655 6.226522 5.773668 25 C 6.104069 6.689364 6.950442 7.129776 6.827530 26 C 7.158786 7.719195 8.090601 8.391805 8.121736 27 C 8.362183 8.820280 9.058916 9.355609 9.177271 28 C 8.654130 9.023891 9.039744 9.231799 9.129443 29 C 7.812278 8.167747 8.041124 8.106935 8.006001 30 C 6.510079 6.966897 6.937031 6.979157 6.776427 31 C 10.013391 10.311048 10.243390 10.437577 10.404943 32 H 5.665176 6.322527 7.011865 6.637055 5.797293 33 H 5.531517 6.129155 6.015731 4.927523 3.933956 34 H 1.081322 2.108242 3.395590 3.853233 3.426895 35 H 3.308038 2.182125 1.088662 2.160246 3.324764 36 H 3.477697 4.393018 4.396634 3.719732 2.719531 37 H 5.617123 6.445739 7.280121 7.662189 7.169731 38 H 7.200117 7.824405 8.377544 8.756772 8.433209 39 H 9.213131 9.665354 9.974977 10.337290 10.166427 40 H 8.312108 8.587072 8.282559 8.255227 8.223563 41 H 5.977730 6.421239 6.246966 6.141749 5.926203 42 H 4.303445 5.235455 5.255775 4.248668 2.948795 43 H 4.682356 5.873239 6.285114 5.535023 4.205536 21 22 23 24 25 21 C 0.000000 22 C 1.477177 0.000000 23 C 3.889955 2.424772 0.000000 24 C 3.615286 2.219607 1.365259 0.000000 25 C 4.864110 3.588291 2.539042 1.474581 0.000000 26 C 6.102495 4.727103 3.023655 2.507549 1.399424 27 C 7.282812 5.975374 4.405914 3.776742 2.419772 28 C 7.447261 6.307015 5.211401 4.269174 2.794714 29 C 6.478497 5.512606 4.953486 3.762182 2.419956 30 C 5.120046 4.128627 3.772889 2.484485 1.398678 31 C 8.822958 7.723024 6.621523 5.702912 4.228463 32 H 6.330928 7.341709 9.050143 9.478029 10.910861 33 H 5.018680 6.465616 8.792975 8.616219 9.793388 34 H 2.954117 3.073983 4.322336 4.697966 6.032613 35 H 4.922236 5.360760 6.831520 6.406432 7.109829 36 H 1.084713 2.125435 4.475043 3.907400 4.939266 37 H 4.931717 3.483086 1.079563 2.208785 2.944397 38 H 6.306439 4.852440 2.724051 2.736968 2.160523 39 H 8.228230 6.869427 5.064309 4.650156 3.401998 40 H 6.932242 6.144316 5.894610 4.629272 3.402363 41 H 4.458053 3.726191 4.039090 2.673924 2.143561 42 H 2.758835 4.148209 6.475386 6.206845 7.351280 43 H 3.056540 4.073034 6.035626 6.086463 7.359914 26 27 28 29 30 26 C 0.000000 27 C 1.383220 0.000000 28 C 2.406314 1.398542 0.000000 29 C 2.783366 2.420955 1.397433 0.000000 30 C 2.409075 2.783300 2.406212 1.384219 0.000000 31 C 3.716997 2.452607 1.433750 2.452670 3.717771 32 H 11.926016 13.247349 13.642869 12.774761 11.400348 33 H 11.079627 12.200423 12.183094 11.033100 9.785302 34 H 6.944554 8.220012 8.682914 7.981320 6.660487 35 H 8.187358 9.042088 8.953145 7.984397 7.006874 36 H 6.268478 7.327803 7.304549 6.206966 4.918137 37 H 2.911571 4.246991 5.288921 5.314453 4.315846 38 H 1.083707 2.128575 3.382105 3.866997 3.397574 39 H 2.144402 1.083762 2.155207 3.402792 3.867058 40 H 3.867270 3.402937 2.154063 1.083910 2.145693 41 H 3.387034 3.865770 3.390443 2.143805 1.082520 42 H 8.628793 9.737624 9.747920 8.643931 7.378185 43 H 8.480849 9.687380 9.915884 8.983664 7.670509 31 32 33 34 35 31 C 0.000000 32 H 15.053577 0.000000 33 H 13.470169 4.165855 0.000000 34 H 10.073015 5.608337 6.098918 0.000000 35 H 10.070756 8.035811 7.009503 4.188542 0.000000 36 H 8.618769 6.900730 4.889957 3.963127 5.175138 37 H 6.628232 9.736420 9.765318 5.031729 7.648219 38 H 4.579290 11.773273 11.299296 6.826041 8.527186 39 H 2.673588 14.052711 13.181666 8.991123 9.934467 40 H 2.673766 13.253258 11.207688 8.600845 8.168244 41 H 4.593740 10.780726 8.896906 6.275638 6.364889 42 H 11.050690 5.197674 2.576036 4.788654 6.245230 43 H 11.271492 4.800476 3.538759 4.770955 7.312936 36 37 38 39 40 36 H 0.000000 37 H 5.545672 0.000000 38 H 6.630425 2.243027 0.000000 39 H 8.330627 4.693489 2.450961 0.000000 40 H 6.516915 6.336323 4.950882 4.297802 0.000000 41 H 4.101769 4.789731 4.289930 4.949532 2.475471 42 H 2.494837 7.477385 8.876505 10.712984 8.892787 43 H 3.192049 6.907195 8.540142 10.569172 9.401381 41 42 43 41 H 0.000000 42 H 6.543029 0.000000 43 H 7.019331 1.774920 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202374 0.0637955 0.0616347 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4905989272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.007137 -0.002459 0.001667 Rot= 1.000000 0.000038 0.000024 -0.000200 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor=20419 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor=20419 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1767 1271. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1865 5. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936047 A.U. after 10 cycles NFock= 10 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 -0.000026794 -0.000079793 0.000062333 2 9 -0.000058670 -0.000075604 -0.000027071 3 9 0.000009380 -0.000080230 0.000065775 4 8 -0.000039552 -0.000070905 -0.000341554 5 1 -0.000023358 0.000015796 0.000215343 6 7 0.000066711 -0.000043774 -0.000117582 7 7 0.000186682 0.000056777 -0.000097981 8 7 0.000078071 0.000142916 -0.000034945 9 7 -0.000000617 0.000051499 0.000023260 10 7 -0.000212691 0.000307058 0.000602013 11 6 -0.000252348 -0.000239806 -0.000044600 12 6 -0.000095151 0.000104975 0.000290674 13 6 -0.000090370 0.000019996 -0.000037741 14 6 0.000247747 0.000149560 0.000052836 15 6 -0.000188360 -0.000086334 0.000243326 16 6 0.000059040 0.000128800 0.000000725 17 6 0.000066521 -0.000016686 -0.000061113 18 6 -0.000033163 0.000076314 0.000117191 19 6 0.000064237 -0.000122288 -0.000127828 20 6 0.000028009 0.000103270 -0.000074641 21 6 -0.000063305 0.000008375 -0.000133774 22 6 0.000041294 -0.000002511 -0.000004357 23 6 -0.000007165 0.000034909 -0.000021773 24 6 -0.000008938 -0.000039203 0.000025351 25 6 0.000023647 0.000041274 -0.000007531 26 6 0.000005430 -0.000053671 -0.000071127 27 6 -0.000056894 0.000029086 0.000139249 28 6 -0.000028125 -0.000014884 -0.000043183 29 6 0.000005445 0.000131167 0.000067868 30 6 -0.000001240 -0.000097890 -0.000037599 31 6 0.000247961 -0.000358196 -0.000621118 32 1 0.000004924 -0.000014141 -0.000009476 33 1 0.000015877 -0.000012039 0.000054904 34 1 -0.000008847 -0.000008444 -0.000000119 35 1 0.000032571 -0.000002397 0.000019849 36 1 -0.000000806 0.000016931 -0.000029657 37 1 0.000011106 0.000004041 -0.000025469 38 1 -0.000003623 0.000034520 0.000015697 39 1 0.000012233 0.000004047 -0.000030440 40 1 -0.000002675 -0.000033028 -0.000019080 41 1 -0.000001955 0.000010026 0.000011063 42 1 0.000025238 -0.000013813 0.000019533 43 1 -0.000027472 -0.000005702 -0.000007229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621118 RMS 0.000125050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706619 RMS 0.000066881 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= -4.79D-06 DEPred=-4.35D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 5.0454D-01 9.9370D-02 Trust test= 1.10D+00 RLast= 3.31D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.00747 0.01052 0.01094 0.01149 Eigenvalues --- 0.01445 0.01558 0.01623 0.01673 0.01726 Eigenvalues --- 0.01772 0.01803 0.01854 0.01988 0.02046 Eigenvalues --- 0.02113 0.02123 0.02132 0.02173 0.02178 Eigenvalues --- 0.02208 0.02209 0.02230 0.02235 0.02240 Eigenvalues --- 0.02299 0.02398 0.02428 0.02475 0.02501 Eigenvalues --- 0.02544 0.02599 0.02633 0.02899 0.03022 Eigenvalues --- 0.03700 0.04664 0.05500 0.05738 0.06459 Eigenvalues --- 0.08571 0.09194 0.09271 0.11063 0.12654 Eigenvalues --- 0.12971 0.15795 0.15848 0.15993 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16044 0.16066 Eigenvalues --- 0.16810 0.17770 0.17873 0.20418 0.21025 Eigenvalues --- 0.22035 0.22860 0.23013 0.23104 0.23328 Eigenvalues --- 0.23909 0.24139 0.24389 0.24462 0.24655 Eigenvalues --- 0.24903 0.25000 0.25001 0.25913 0.26706 Eigenvalues --- 0.29379 0.30255 0.30509 0.30873 0.31559 Eigenvalues --- 0.33229 0.33540 0.34373 0.34598 0.35001 Eigenvalues --- 0.35252 0.35260 0.35351 0.35377 0.35453 Eigenvalues --- 0.35474 0.35538 0.35642 0.35727 0.35811 Eigenvalues --- 0.35941 0.36024 0.36115 0.40355 0.42127 Eigenvalues --- 0.42288 0.42755 0.43084 0.46027 0.46319 Eigenvalues --- 0.47035 0.48004 0.48251 0.48714 0.49562 Eigenvalues --- 0.50230 0.51252 0.52001 0.52636 0.54577 Eigenvalues --- 0.55023 0.55746 0.57066 0.58741 0.61560 Eigenvalues --- 0.64794 0.66861 1.41877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.30298892D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07182 0.58404 -0.38991 -0.18928 -0.26162 RFO-DIIS coefs: 0.03622 0.07954 0.06918 Iteration 1 RMS(Cart)= 0.00258240 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29513 0.00006 0.00006 0.00018 0.00024 3.29538 R2 3.24096 -0.00003 0.00020 -0.00021 -0.00001 3.24095 R3 2.54078 0.00009 -0.00097 0.00056 -0.00041 2.54037 R4 2.55769 -0.00003 0.00114 -0.00058 0.00056 2.55825 R5 1.85534 -0.00021 0.00050 -0.00058 -0.00008 1.85525 R6 2.60613 0.00009 -0.00017 0.00027 0.00011 2.60623 R7 2.55784 0.00014 -0.00028 0.00039 0.00011 2.55794 R8 2.49645 0.00026 -0.00076 0.00057 -0.00019 2.49626 R9 2.56041 0.00007 0.00056 -0.00038 0.00018 2.56059 R10 2.49278 -0.00008 0.00001 -0.00009 -0.00008 2.49270 R11 2.53174 -0.00019 0.00072 -0.00052 0.00020 2.53194 R12 2.74728 -0.00004 -0.00025 0.00008 -0.00017 2.74711 R13 2.45491 0.00006 -0.00034 0.00026 -0.00008 2.45483 R14 2.60328 0.00003 0.00023 -0.00010 0.00013 2.60341 R15 2.18685 0.00071 -0.00061 0.00092 0.00030 2.18716 R16 2.04200 0.00001 0.00004 -0.00005 -0.00001 2.04198 R17 2.04074 0.00001 0.00003 -0.00005 -0.00002 2.04072 R18 2.86545 -0.00009 0.00060 -0.00034 0.00026 2.86571 R19 2.05080 0.00000 -0.00003 -0.00004 -0.00007 2.05073 R20 2.06499 -0.00002 -0.00003 -0.00009 -0.00012 2.06487 R21 2.96037 -0.00007 -0.00001 0.00049 0.00048 2.96085 R22 2.77340 0.00002 -0.00022 0.00004 -0.00018 2.77321 R23 2.79497 -0.00009 -0.00023 -0.00025 -0.00048 2.79448 R24 2.77566 -0.00005 0.00006 -0.00016 -0.00010 2.77556 R25 2.98785 -0.00005 0.00011 -0.00031 -0.00020 2.98766 R26 2.54007 -0.00004 0.00041 -0.00022 0.00020 2.54027 R27 2.04340 0.00001 0.00001 -0.00001 0.00000 2.04340 R28 2.73351 0.00006 -0.00022 0.00007 -0.00015 2.73336 R29 2.54857 0.00002 0.00001 0.00021 0.00021 2.54878 R30 2.05727 -0.00002 0.00018 -0.00014 0.00004 2.05732 R31 2.51976 -0.00008 -0.00041 0.00022 -0.00019 2.51957 R32 2.79146 0.00006 -0.00001 0.00011 0.00011 2.79157 R33 2.04981 0.00000 0.00001 -0.00003 -0.00002 2.04979 R34 2.57997 -0.00001 -0.00006 0.00005 -0.00001 2.57996 R35 2.04008 -0.00002 0.00010 -0.00014 -0.00004 2.04004 R36 2.78655 0.00001 -0.00010 0.00011 0.00001 2.78656 R37 2.64453 0.00002 -0.00008 0.00012 0.00004 2.64457 R38 2.64312 -0.00003 0.00035 -0.00018 0.00017 2.64329 R39 2.61391 0.00007 -0.00030 0.00026 -0.00004 2.61387 R40 2.04791 -0.00004 0.00014 -0.00020 -0.00006 2.04785 R41 2.64286 -0.00003 0.00015 -0.00010 0.00005 2.64291 R42 2.04801 -0.00003 0.00013 -0.00014 -0.00001 2.04800 R43 2.64077 0.00002 0.00001 0.00003 0.00005 2.64081 R44 2.70939 -0.00005 0.00011 -0.00018 -0.00007 2.70933 R45 2.61579 0.00005 -0.00035 0.00023 -0.00012 2.61567 R46 2.04829 -0.00004 0.00019 -0.00019 0.00000 2.04830 R47 2.04567 -0.00000 -0.00004 -0.00001 -0.00005 2.04562 A1 1.55368 0.00000 0.00027 -0.00027 0.00000 1.55368 A2 1.86878 0.00005 -0.00051 0.00071 0.00020 1.86898 A3 1.79666 0.00005 0.00089 -0.00067 0.00023 1.79689 A4 1.79591 0.00015 0.00039 -0.00022 0.00017 1.79607 A5 1.90776 0.00001 -0.00048 0.00034 -0.00014 1.90762 A6 2.09582 -0.00002 -0.00037 -0.00008 -0.00045 2.09537 A7 2.27953 0.00001 0.00087 -0.00027 0.00060 2.28013 A8 1.95491 -0.00000 0.00018 -0.00018 0.00000 1.95492 A9 1.99822 -0.00017 -0.00058 0.00037 -0.00021 1.99801 A10 2.15933 0.00008 0.00033 -0.00016 0.00017 2.15949 A11 2.12564 0.00008 0.00025 -0.00021 0.00004 2.12568 A12 1.92621 -0.00005 -0.00023 0.00017 -0.00006 1.92615 A13 2.21162 0.00008 0.00021 0.00012 0.00032 2.21194 A14 2.14535 -0.00003 0.00002 -0.00029 -0.00027 2.14509 A15 1.93125 -0.00007 -0.00011 -0.00009 -0.00020 1.93105 A16 1.88886 0.00003 0.00025 0.00015 0.00040 1.88926 A17 1.90248 0.00002 -0.00002 -0.00008 -0.00010 1.90238 A18 1.96079 0.00000 0.00017 0.00017 0.00034 1.96113 A19 1.87449 0.00003 -0.00066 0.00010 -0.00056 1.87393 A20 1.90524 -0.00001 0.00037 -0.00026 0.00011 1.90534 A21 1.97159 0.00001 -0.00061 0.00014 -0.00047 1.97112 A22 2.00616 -0.00001 0.00007 -0.00032 -0.00025 2.00591 A23 2.00618 0.00003 -0.00025 0.00050 0.00025 2.00643 A24 2.12617 -0.00002 0.00039 -0.00013 0.00026 2.12642 A25 2.10695 -0.00000 0.00069 -0.00008 0.00061 2.10757 A26 2.03333 0.00010 -0.00067 0.00015 -0.00052 2.03281 A27 2.15327 -0.00015 -0.00035 -0.00035 -0.00070 2.15257 A28 1.94619 0.00001 0.00061 -0.00023 0.00038 1.94657 A29 2.07888 0.00005 0.00002 0.00037 0.00039 2.07927 A30 2.10217 -0.00004 0.00004 0.00024 0.00027 2.10244 A31 2.09981 0.00003 0.00018 0.00009 0.00028 2.10009 A32 2.08281 -0.00001 0.00001 -0.00006 -0.00006 2.08275 A33 2.10046 -0.00002 -0.00020 -0.00002 -0.00023 2.10023 A34 2.10801 -0.00004 0.00058 -0.00045 0.00012 2.10813 A35 2.07171 0.00008 -0.00001 0.00027 0.00026 2.07197 A36 2.08731 -0.00004 -0.00055 0.00007 -0.00047 2.08684 A37 2.03403 -0.00003 0.00055 -0.00022 0.00033 2.03436 A38 2.06146 0.00004 -0.00049 0.00028 -0.00021 2.06126 A39 2.17270 0.00000 -0.00000 -0.00007 -0.00008 2.17262 A40 2.12917 0.00001 -0.00003 -0.00029 -0.00032 2.12885 A41 2.05447 -0.00012 -0.00044 -0.00009 -0.00052 2.05395 A42 2.11366 0.00012 0.00014 -0.00009 0.00006 2.11372 A43 2.10731 -0.00000 0.00030 0.00022 0.00052 2.10783 A44 2.18893 0.00011 -0.00035 0.00044 0.00010 2.18903 A45 2.02724 -0.00010 0.00007 -0.00027 -0.00020 2.02705 A46 2.14592 0.00004 -0.00015 0.00007 -0.00008 2.14584 A47 1.93081 -0.00003 0.00030 -0.00044 -0.00014 1.93067 A48 1.94079 -0.00001 0.00012 -0.00005 0.00007 1.94086 A49 1.98896 -0.00003 -0.00023 0.00020 -0.00003 1.98893 A50 2.19490 0.00006 -0.00027 0.00017 -0.00010 2.19480 A51 2.09903 -0.00003 0.00050 -0.00036 0.00013 2.09916 A52 1.93371 0.00003 -0.00035 0.00036 0.00000 1.93372 A53 2.10049 -0.00004 0.00085 -0.00062 0.00023 2.10072 A54 2.24897 0.00000 -0.00050 0.00026 -0.00024 2.24873 A55 1.99346 -0.00000 0.00013 -0.00011 0.00003 1.99349 A56 2.07772 0.00000 -0.00001 0.00000 -0.00001 2.07771 A57 2.21200 0.00000 -0.00012 0.00010 -0.00001 2.21199 A58 2.12018 0.00001 -0.00009 0.00007 -0.00002 2.12016 A59 2.08867 -0.00000 -0.00003 0.00001 -0.00002 2.08865 A60 2.07434 -0.00001 0.00012 -0.00008 0.00004 2.07438 A61 2.10874 0.00000 -0.00007 0.00004 -0.00003 2.10872 A62 2.10145 0.00001 -0.00010 0.00014 0.00004 2.10149 A63 2.07300 -0.00001 0.00017 -0.00018 -0.00002 2.07298 A64 2.09041 -0.00003 0.00013 -0.00018 -0.00005 2.09036 A65 2.09884 -0.00000 0.00011 -0.00010 0.00000 2.09885 A66 2.09393 0.00003 -0.00023 0.00028 0.00005 2.09398 A67 2.09378 0.00004 -0.00019 0.00029 0.00010 2.09388 A68 2.09398 -0.00003 -0.00000 -0.00009 -0.00009 2.09389 A69 2.09542 -0.00001 0.00020 -0.00021 -0.00001 2.09541 A70 2.09041 -0.00004 0.00026 -0.00030 -0.00005 2.09036 A71 2.09349 0.00003 -0.00030 0.00033 0.00002 2.09351 A72 2.09929 0.00001 0.00005 -0.00002 0.00003 2.09932 A73 2.10869 0.00003 -0.00024 0.00022 -0.00002 2.10867 A74 2.07642 0.00000 -0.00018 0.00013 -0.00005 2.07637 A75 2.09808 -0.00003 0.00042 -0.00035 0.00007 2.09814 A76 3.14091 0.00005 -0.00014 0.00032 0.00018 3.14109 A77 3.14299 -0.00008 -0.00026 -0.00210 -0.00236 3.14063 D1 0.00901 0.00002 -0.00025 0.00020 -0.00005 0.00895 D2 3.12428 0.00002 -0.00069 0.00066 -0.00003 3.12425 D3 -0.00778 -0.00002 0.00024 -0.00016 0.00007 -0.00771 D4 3.13826 -0.00000 0.00025 -0.00011 0.00013 3.13839 D5 -0.82016 0.00005 -0.00049 0.00179 0.00130 -0.81886 D6 1.72731 0.00001 -0.00056 0.00128 0.00072 1.72803 D7 2.94980 0.00001 -0.00052 0.00106 0.00054 2.95035 D8 -0.00734 -0.00005 -0.00065 -0.00035 -0.00100 -0.00834 D9 3.13380 0.00001 0.00022 -0.00003 0.00019 3.13399 D10 0.00694 0.00003 0.00022 0.00012 0.00035 0.00729 D11 -3.13164 0.00001 0.00138 -0.00088 0.00050 -3.13114 D12 -0.00001 -0.00003 -0.00060 -0.00031 -0.00091 -0.00092 D13 3.12951 -0.00003 0.00105 -0.00107 -0.00002 3.12949 D14 0.00465 0.00005 0.00078 0.00042 0.00120 0.00585 D15 -3.13650 -0.00001 -0.00007 0.00010 0.00003 -3.13646 D16 -0.00461 0.00000 0.00024 0.00012 0.00036 -0.00425 D17 3.13410 0.00002 -0.00086 0.00108 0.00022 3.13432 D18 -3.13245 0.00000 -0.00162 0.00098 -0.00064 -3.13309 D19 0.00627 0.00002 -0.00272 0.00194 -0.00078 0.00549 D20 -0.86115 -0.00004 -0.00424 0.00054 -0.00370 -0.86485 D21 -3.01652 -0.00002 -0.00455 0.00029 -0.00426 -3.02078 D22 1.19648 -0.00003 -0.00512 0.00056 -0.00456 1.19192 D23 2.26544 -0.00004 -0.00221 -0.00039 -0.00260 2.26283 D24 0.11006 -0.00002 -0.00252 -0.00065 -0.00317 0.10690 D25 -1.96012 -0.00004 -0.00309 -0.00037 -0.00347 -1.96359 D26 -0.00758 -0.00001 0.00019 -0.00017 0.00002 -0.00756 D27 -3.12444 -0.00002 0.00061 -0.00062 -0.00000 -3.12445 D28 0.00137 -0.00000 -0.00000 0.00004 0.00004 0.00141 D29 -3.14007 0.00000 -0.00031 0.00022 -0.00009 -3.14016 D30 1.15001 -0.00003 0.00135 -0.00064 0.00071 1.15072 D31 -1.35140 0.00001 0.00158 -0.00002 0.00156 -1.34984 D32 -2.66031 0.00004 0.00096 0.00039 0.00134 -2.65896 D33 -3.01988 -0.00003 0.00171 -0.00039 0.00132 -3.01857 D34 0.76189 0.00001 0.00194 0.00022 0.00217 0.76405 D35 -0.54702 0.00003 0.00132 0.00063 0.00195 -0.54507 D36 -0.92465 -0.00003 0.00183 -0.00055 0.00128 -0.92337 D37 2.85712 0.00001 0.00206 0.00007 0.00213 2.85925 D38 1.54821 0.00003 0.00144 0.00048 0.00192 1.55013 D39 -0.03555 0.00001 -0.00066 0.00026 -0.00040 -0.03595 D40 -2.56604 0.00007 -0.00012 0.00113 0.00100 -2.56503 D41 2.45428 -0.00002 -0.00113 -0.00021 -0.00133 2.45295 D42 -0.07621 0.00004 -0.00058 0.00066 0.00007 -0.07614 D43 0.09728 0.00003 -0.00030 0.00076 0.00047 0.09775 D44 2.67183 0.00003 -0.00055 0.00097 0.00041 2.67224 D45 -2.36328 -0.00002 0.00022 -0.00014 0.00007 -2.36321 D46 0.21126 -0.00002 -0.00004 0.00006 0.00002 0.21129 D47 -2.86252 0.00008 0.00297 0.00053 0.00350 -2.85902 D48 0.29492 0.00007 0.00339 -0.00001 0.00338 0.29830 D49 -0.26196 -0.00003 0.00223 -0.00030 0.00193 -0.26003 D50 2.89548 -0.00004 0.00264 -0.00084 0.00181 2.89729 D51 2.31136 -0.00000 0.00334 0.00039 0.00372 2.31509 D52 -0.81438 -0.00001 0.00375 -0.00015 0.00360 -0.81078 D53 0.04408 -0.00001 -0.00440 -0.00050 -0.00490 0.03918 D54 3.05368 -0.00001 -0.00420 -0.00021 -0.00441 3.04927 D55 -2.51286 0.00001 -0.00351 0.00021 -0.00330 -2.51616 D56 0.49674 0.00002 -0.00331 0.00050 -0.00282 0.49393 D57 1.20560 -0.00005 -0.00463 -0.00054 -0.00517 1.20043 D58 -2.06799 -0.00004 -0.00443 -0.00024 -0.00468 -2.07267 D59 -0.21061 -0.00001 -0.00053 -0.00067 -0.00120 -0.21181 D60 -2.56306 0.00000 -0.00095 -0.00009 -0.00104 -2.56410 D61 2.31129 0.00004 0.00087 -0.00007 0.00080 2.31209 D62 -0.04116 0.00006 0.00044 0.00051 0.00095 -0.04020 D63 3.13438 -0.00000 -0.00088 0.00042 -0.00045 3.13392 D64 -0.20182 0.00000 -0.00078 -0.00021 -0.00098 -0.20281 D65 -0.02322 0.00001 -0.00130 0.00097 -0.00033 -0.02355 D66 2.92376 0.00001 -0.00119 0.00033 -0.00085 2.92290 D67 -2.84896 0.00003 0.00040 -0.00010 0.00032 -2.84865 D68 0.46943 0.00000 0.00003 -0.00000 0.00003 0.46946 D69 0.48320 0.00004 0.00023 0.00060 0.00084 0.48404 D70 -2.48160 0.00001 -0.00015 0.00070 0.00056 -2.48103 D71 -0.25440 -0.00006 -0.00148 -0.00042 -0.00190 -0.25630 D72 2.69786 -0.00003 -0.00113 -0.00049 -0.00161 2.69625 D73 2.75969 0.00002 0.00322 0.00020 0.00341 2.76310 D74 -0.24541 0.00004 0.00306 -0.00011 0.00295 -0.24246 D75 -0.09006 -0.00003 0.00153 -0.00046 0.00107 -0.08899 D76 3.02369 -0.00002 0.00106 0.00004 0.00109 3.02478 D77 1.24645 0.00002 0.00128 0.00015 0.00143 1.24788 D78 -1.92298 0.00003 0.00081 0.00065 0.00146 -1.92153 D79 -2.68814 -0.00000 0.00178 -0.00059 0.00119 -2.68695 D80 0.42561 0.00000 0.00130 -0.00009 0.00122 0.42683 D81 0.00543 0.00002 -0.00019 0.00011 -0.00008 0.00535 D82 -3.13633 0.00001 0.00015 -0.00009 0.00006 -3.13627 D83 -3.14109 0.00000 -0.00020 0.00005 -0.00015 -3.14124 D84 0.00033 -0.00000 0.00014 -0.00015 -0.00001 0.00033 D85 -3.12376 -0.00002 -0.00176 -0.00064 -0.00241 -3.12617 D86 0.01779 -0.00002 -0.00181 -0.00061 -0.00242 0.01537 D87 0.01801 -0.00001 -0.00212 -0.00044 -0.00255 0.01546 D88 -3.12363 -0.00001 -0.00216 -0.00040 -0.00257 -3.12620 D89 -3.14052 0.00000 -0.00018 0.00004 -0.00013 -3.14066 D90 0.00239 -0.00000 -0.00031 0.00001 -0.00029 0.00209 D91 0.00112 -0.00000 -0.00013 0.00001 -0.00012 0.00100 D92 -3.13916 -0.00000 -0.00026 -0.00002 -0.00028 -3.13944 D93 3.14102 -0.00000 0.00017 -0.00006 0.00011 3.14113 D94 -0.00063 -0.00000 0.00012 -0.00003 0.00009 -0.00054 D95 -0.00062 0.00000 0.00013 -0.00003 0.00010 -0.00053 D96 3.14092 0.00000 0.00008 -0.00000 0.00008 3.14100 D97 -0.00077 -0.00000 0.00005 -0.00001 0.00003 -0.00073 D98 3.14152 0.00000 -0.00003 0.00001 -0.00002 3.14151 D99 3.13953 0.00000 0.00018 0.00002 0.00019 3.13973 D100 -0.00136 0.00000 0.00010 0.00004 0.00014 -0.00122 D101 -0.00009 0.00000 0.00005 0.00003 0.00008 -0.00002 D102 -3.14119 0.00000 0.00010 -0.00001 0.00009 -3.14110 D103 3.14080 0.00000 0.00012 0.00000 0.00013 3.14093 D104 -0.00029 0.00000 0.00018 -0.00004 0.00014 -0.00015 D105 0.00058 -0.00000 -0.00005 -0.00005 -0.00010 0.00048 D106 -3.14135 -0.00000 -0.00006 0.00001 -0.00005 -3.14139 D107 -3.14151 -0.00000 -0.00011 -0.00000 -0.00011 3.14157 D108 -0.00025 -0.00000 -0.00012 0.00006 -0.00006 -0.00031 D109 -0.00022 0.00000 -0.00004 0.00005 0.00001 -0.00021 D110 3.14143 0.00000 0.00001 0.00002 0.00003 3.14146 D111 -3.14147 -0.00000 -0.00003 -0.00001 -0.00004 -3.14151 D112 0.00017 -0.00000 0.00002 -0.00004 -0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.000707 0.000002 NO RMS Force 0.000067 0.000001 NO Maximum Displacement 0.012472 0.000006 NO RMS Displacement 0.002582 0.000004 NO Predicted change in Energy=-2.192048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730865 5.276498 7.316850 2 9 0 -1.127163 7.889364 3.784633 3 9 0 3.835078 9.715965 3.952472 4 8 0 3.137676 5.676256 4.876822 5 1 0 3.370237 5.430315 3.955259 6 7 0 5.328164 7.400629 0.968936 7 7 0 4.487233 6.003768 2.516009 8 7 0 4.996830 7.110688 3.108527 9 7 0 2.017281 7.546889 8.470733 10 7 0 -0.454302 9.374822 15.434042 11 6 0 4.706361 6.228043 1.234738 12 6 0 5.488902 7.929215 2.168813 13 6 0 4.934229 7.257307 4.553467 14 6 0 3.530135 6.985925 5.057994 15 6 0 2.383159 8.044284 4.919356 16 6 0 1.044416 7.523319 4.568433 17 6 0 0.090219 8.354355 4.114666 18 6 0 0.286372 9.784450 4.206911 19 6 0 1.562645 10.220369 4.191311 20 6 0 2.592658 9.396128 4.384660 21 6 0 3.041284 7.613985 6.290952 22 6 0 2.290368 6.927525 7.361989 23 6 0 1.088006 5.482252 8.893475 24 6 0 1.332608 6.743318 9.355861 25 6 0 0.941873 7.293222 10.667096 26 6 0 0.261422 6.516652 11.611749 27 6 0 -0.099589 7.046687 12.837301 28 6 0 0.218273 8.374505 13.140388 29 6 0 0.898326 9.160284 12.206060 30 6 0 1.254201 8.619680 10.982546 31 6 0 -0.153309 8.928137 14.409622 32 1 0 4.407413 5.521441 0.473831 33 1 0 5.943163 8.881357 2.399596 34 1 0 0.836267 6.469723 4.694401 35 1 0 -0.574122 10.405450 4.450106 36 1 0 3.649609 8.417765 6.691528 37 1 0 0.576002 4.668513 9.384485 38 1 0 0.008603 5.485515 11.394515 39 1 0 -0.626439 6.437038 13.562063 40 1 0 1.144662 10.189266 12.441392 41 1 0 1.781006 9.221877 10.253417 42 1 0 5.279455 8.253853 4.809151 43 1 0 5.594926 6.519363 5.014844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.241369 0.000000 3 F 5.954463 5.290414 0.000000 4 O 2.844761 4.927432 4.202386 0.000000 5 H 3.743194 5.128611 4.310786 0.981758 0.000000 6 N 7.599244 7.059622 4.060982 4.800341 4.078448 7 N 5.583419 6.056924 4.033503 2.738979 1.909965 8 N 5.633895 6.210214 2.974791 2.939544 2.487250 9 N 2.562842 5.653702 5.331412 4.203659 5.167193 10 N 9.352006 11.762995 12.261386 11.748897 12.725906 11 C 6.837478 6.579663 4.506752 4.003750 3.134140 12 C 6.903770 6.810638 3.018120 4.235257 3.731572 13 C 4.671342 6.142563 2.759407 2.414929 2.478269 14 C 3.355883 4.912034 2.961129 1.379160 1.913508 15 C 3.719423 3.692419 2.416082 2.485692 2.955781 16 C 3.615691 2.337539 3.602069 2.808645 3.188431 17 C 4.734861 1.344306 3.988014 4.127965 4.397037 18 C 5.663914 2.401614 3.558475 5.045392 5.341540 19 C 5.851424 3.582463 2.339961 4.857944 5.125205 20 C 5.129501 4.058009 1.353769 3.791664 4.064072 21 C 2.869410 4.871696 3.242980 2.400802 3.214356 22 C 1.743839 5.040053 4.667583 2.908550 3.874734 23 C 1.715036 6.066418 7.062878 4.513567 5.440336 24 C 2.543175 6.196973 6.655494 4.945573 5.919664 25 C 3.989215 7.211421 7.702369 6.400266 7.376729 26 C 4.705678 8.066985 9.037209 7.371455 8.334669 27 C 6.079433 9.149688 10.077044 8.702137 9.671764 28 C 6.767509 9.464445 9.964868 9.170060 10.147400 29 C 6.299309 8.754329 8.778098 8.418484 9.386092 30 C 4.984115 7.616706 7.568666 7.034991 8.002026 31 C 8.197072 10.719973 11.219620 10.596206 11.573411 32 H 7.351926 6.870226 5.479283 4.585033 3.633782 33 H 7.410659 7.272682 2.748094 4.927482 4.577087 34 H 3.016842 2.588072 4.481229 2.441178 2.836848 35 H 6.311683 2.660713 4.490443 6.027007 6.368266 36 H 3.733653 5.616653 3.036799 3.327327 4.060797 37 H 2.445090 6.680793 8.099698 5.281737 6.153421 38 H 4.431391 8.060941 9.376707 7.232414 8.163711 39 H 6.775428 9.897379 11.090569 9.496355 10.453593 40 H 7.123192 9.240683 8.917629 9.031173 9.980744 41 H 4.918532 7.216522 6.645693 6.581774 7.521196 42 H 5.267418 6.498249 2.226633 3.351985 3.513774 43 H 4.666360 6.969706 3.800521 2.601530 2.694065 6 7 8 9 10 6 N 0.000000 7 N 2.247626 0.000000 8 N 2.184422 1.355006 0.000000 9 N 8.201237 6.628772 6.149897 0.000000 10 N 15.702663 14.235812 13.665996 7.611684 0.000000 11 C 1.353605 1.319080 2.091536 7.831356 15.432268 12 C 1.320964 2.198007 1.339844 7.205034 14.607455 13 C 3.608960 2.433598 1.453708 4.892588 12.325057 14 C 4.486121 2.888313 2.442781 3.774943 11.368594 15 C 4.969222 3.790371 3.313907 3.604656 10.971788 16 C 5.596599 4.286545 4.233576 4.021811 11.123654 17 C 6.183953 5.235904 5.160800 4.831241 11.378318 18 C 6.448779 5.899148 5.526651 5.116923 11.258990 19 C 5.702084 5.398109 4.757748 5.066324 11.453472 20 C 4.809592 4.311540 3.554123 4.521806 11.461817 21 C 5.796481 4.351294 3.768991 2.409259 9.945640 22 C 7.093882 5.400284 5.044842 1.299038 8.870203 23 C 9.190073 7.245605 7.169124 2.303256 7.765940 24 C 9.313272 7.568499 7.251943 1.377663 6.860184 25 C 10.644501 8.981787 8.579509 2.458630 5.385734 26 C 11.820439 10.042560 9.750988 3.743049 4.826107 27 C 13.055415 11.342648 10.983015 4.878345 3.505580 28 C 13.236452 11.692812 11.183474 5.072185 2.591107 29 C 12.206261 10.804672 10.186446 4.219926 3.506493 30 C 10.879138 9.432801 8.847853 2.835909 4.827529 31 C 14.595611 13.097503 12.551566 6.472226 1.157394 32 H 2.150409 2.099881 3.132848 8.588690 16.195453 33 H 2.148853 3.227043 2.129178 7.352010 14.528174 34 H 5.909552 4.276921 4.498457 4.100703 11.200226 35 H 7.482277 6.980892 6.609902 5.572448 11.032833 36 H 6.049807 4.895299 4.044916 2.566805 9.705132 37 H 10.043354 8.016021 8.055780 3.346233 7.733564 38 H 11.859937 9.957640 9.807202 4.102750 5.626612 39 H 13.963261 12.180011 11.889129 5.843173 3.487765 40 H 12.525791 11.278493 10.555530 4.848686 3.489406 41 H 10.104497 8.806098 8.114684 2.457513 5.644366 42 H 3.934160 3.308927 2.068532 4.954670 12.125215 43 H 4.149357 2.781546 2.083610 5.079225 12.381699 11 12 13 14 15 11 C 0.000000 12 C 2.092571 0.000000 13 C 3.482136 2.538838 0.000000 14 C 4.071262 3.615789 1.516467 0.000000 15 C 4.719365 4.150225 2.694655 1.566812 0.000000 16 C 5.118701 5.067187 3.898927 2.589839 1.478778 17 C 5.841571 5.754378 4.986030 3.820405 2.449743 18 C 6.404541 5.887450 5.301804 4.367847 2.816429 19 C 5.879025 4.975478 4.503163 3.883785 2.436932 20 C 4.942318 3.930654 3.175847 2.672325 1.468765 21 C 5.500783 4.804397 2.594092 1.467522 1.581000 22 C 6.623406 6.180864 3.871247 2.617027 2.687419 23 C 8.503232 8.400988 6.064645 4.789149 4.902556 24 C 8.809107 8.386584 6.024852 4.833182 4.741176 25 C 10.211531 9.659233 7.301826 6.185108 5.973100 26 C 11.292615 10.885354 8.497237 7.338693 7.184954 27 C 12.585182 12.075873 9.695648 8.584650 8.357816 28 C 12.903284 12.180036 9.860202 8.844303 8.507711 29 C 11.977858 11.105640 8.858443 7.921434 7.519724 30 C 10.614005 9.802618 7.532047 6.553576 6.194183 31 C 14.299807 13.515539 11.216885 10.236840 9.863063 32 H 1.080571 3.136871 4.464772 4.891715 5.497729 33 H 3.150659 1.079902 2.880043 4.059858 4.441116 34 H 5.196662 5.491423 4.175337 2.766874 2.218720 35 H 7.461422 6.935150 6.345346 5.376580 3.813241 36 H 5.973957 4.906794 2.751039 2.175517 2.209972 37 H 9.268785 9.318513 7.002480 5.728510 5.882093 38 H 11.217904 11.005405 8.613999 7.402968 7.356189 39 H 13.432996 13.016533 10.618318 9.481434 9.291787 40 H 12.408307 11.380076 9.229115 8.394430 7.919334 41 H 9.942701 8.987785 6.803806 5.920418 5.495591 42 H 4.148346 2.668453 1.085201 2.174783 2.905959 43 H 3.894049 3.177863 1.092680 2.117287 3.556677 16 17 18 19 20 16 C 0.000000 17 C 1.344253 0.000000 18 C 2.412062 1.446429 0.000000 19 C 2.772158 2.378219 1.348756 0.000000 20 C 2.436850 2.724039 2.345495 1.333298 0.000000 21 C 2.638707 3.740742 4.079668 3.658976 2.647876 22 C 3.116300 4.173920 4.704524 4.628780 3.879415 23 C 4.782661 5.664060 6.412130 6.692189 6.157257 24 C 4.859108 5.622197 6.070814 6.230199 5.773904 25 C 6.103864 6.692209 6.954847 7.133677 6.827614 26 C 7.157847 7.720928 8.093872 8.394856 8.121383 27 C 8.361226 8.822153 9.062447 9.358869 9.176884 28 C 8.653638 9.026654 9.044314 9.235829 9.129304 29 C 7.812448 8.171488 8.046767 8.111800 8.006290 30 C 6.510520 6.970870 6.942811 6.984141 6.776904 31 C 10.012845 10.313809 10.248020 10.441659 10.404768 32 H 5.664188 6.318167 7.006576 6.632668 5.796646 33 H 5.526830 6.121777 6.006767 4.918550 3.928276 34 H 1.081322 2.108202 3.395209 3.853320 3.427053 35 H 3.307619 2.181940 1.088685 2.160325 3.324381 36 H 3.477729 4.394712 4.399149 3.722349 2.719554 37 H 5.618157 6.449218 7.284502 7.665874 7.170459 38 H 7.198678 7.825159 8.379717 8.758999 8.432574 39 H 9.211794 9.666593 9.977839 10.340052 10.165801 40 H 8.312690 8.591457 8.288982 8.260722 8.224153 41 H 5.978855 6.426167 6.253851 6.147666 5.927178 42 H 4.304321 5.236466 5.257024 4.250128 2.950231 43 H 4.681277 5.871909 6.284449 5.534884 4.205534 21 22 23 24 25 21 C 0.000000 22 C 1.477234 0.000000 23 C 3.890078 2.424859 0.000000 24 C 3.615426 2.219631 1.365255 0.000000 25 C 4.864263 3.588301 2.539035 1.474586 0.000000 26 C 6.102676 4.727145 3.023613 2.507558 1.399444 27 C 7.282966 5.975377 4.405860 3.776723 2.419754 28 C 7.447319 6.306919 5.211318 4.269093 2.794628 29 C 6.478566 5.512533 4.953496 3.762174 2.419965 30 C 5.120171 4.128615 3.772969 2.484549 1.398767 31 C 8.822994 7.722897 6.621394 5.702795 4.228341 32 H 6.331187 7.342048 9.050437 9.478284 10.911087 33 H 5.016950 6.464187 8.791868 8.614990 9.792172 34 H 2.953034 3.072462 4.320960 4.695788 6.030124 35 H 4.924647 5.364730 6.836964 6.411963 7.115840 36 H 1.084704 2.125527 4.475223 3.907805 4.939795 37 H 4.931872 3.483199 1.079541 2.208640 2.944155 38 H 6.306656 4.852537 2.724027 2.737001 2.160541 39 H 8.228393 6.869444 5.064252 4.650140 3.401982 40 H 6.932328 6.144260 5.894651 4.629296 3.402400 41 H 4.458110 3.726104 4.039119 2.673933 2.143592 42 H 2.759452 4.148586 6.475471 6.207406 7.352071 43 H 3.057407 4.073793 6.035869 6.087852 7.361910 26 27 28 29 30 26 C 0.000000 27 C 1.383200 0.000000 28 C 2.406287 1.398570 0.000000 29 C 2.783459 2.421072 1.397459 0.000000 30 C 2.409198 2.783374 2.406146 1.384155 0.000000 31 C 3.716901 2.452536 1.433714 2.452654 3.717671 32 H 11.926144 13.247445 13.642966 12.774978 11.400654 33 H 11.078708 12.199448 12.181785 11.031542 9.783755 34 H 6.941352 8.216784 8.680139 7.979223 6.658660 35 H 8.192070 9.047182 8.959556 7.992081 7.014593 36 H 6.269180 7.328497 7.305049 6.207331 4.918494 37 H 2.911234 4.246655 5.288588 5.314244 4.315724 38 H 1.083675 2.128519 3.382056 3.867059 3.397680 39 H 2.144378 1.083754 2.155255 3.402899 3.867123 40 H 3.867366 3.403044 2.154101 1.083913 2.145654 41 H 3.387100 3.865817 3.390395 2.143766 1.082494 42 H 8.629824 9.738714 9.748827 8.644661 7.378842 43 H 8.483244 9.690015 9.918388 8.985884 7.672463 31 32 33 34 35 31 C 0.000000 32 H 15.053638 0.000000 33 H 13.468848 4.166069 0.000000 34 H 10.070183 5.609414 6.096105 0.000000 35 H 10.077276 8.029943 7.000176 4.187938 0.000000 36 H 8.619260 6.900920 4.888352 3.962105 5.178298 37 H 6.627842 9.736885 9.764381 5.030804 7.653974 38 H 4.579163 11.773367 11.298643 6.822407 8.530542 39 H 2.673533 14.052750 13.180859 8.987548 9.938752 40 H 2.673781 13.253552 11.205976 8.599185 8.176895 41 H 4.593680 10.781072 8.895055 6.274515 6.373844 42 H 11.051634 5.198223 2.576863 4.789384 6.246811 43 H 11.274141 4.798628 3.541159 4.769694 7.312849 36 37 38 39 40 36 H 0.000000 37 H 5.545806 0.000000 38 H 6.631223 2.242690 0.000000 39 H 8.331394 4.693155 2.450905 0.000000 40 H 6.517202 6.336148 4.950946 4.297897 0.000000 41 H 4.101869 4.789593 4.289979 4.949571 2.475482 42 H 2.495317 7.477353 8.877646 10.714190 8.893449 43 H 3.193659 6.907171 8.542603 10.571997 9.403545 41 42 43 41 H 0.000000 42 H 6.543412 0.000000 43 H 7.020841 1.774905 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203328 0.0637899 0.0616328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.5018467847 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.003180 -0.001220 0.000713 Rot= 1.000000 0.000021 0.000019 -0.000082 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35790348. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2064 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2839 562. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936255 A.U. after 9 cycles NFock= 9 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 -0.000011079 -0.000051234 0.000048501 2 9 -0.000183553 -0.000128369 -0.000048004 3 9 -0.000137867 -0.000073275 0.000078339 4 8 -0.000036888 -0.000027655 -0.000253407 5 1 -0.000013517 0.000013542 0.000184480 6 7 -0.000021775 -0.000004999 -0.000255997 7 7 0.000021877 0.000123253 -0.000035637 8 7 0.000170526 0.000012522 -0.000159275 9 7 -0.000014711 0.000035623 0.000066051 10 7 -0.000036159 0.000122490 0.000291200 11 6 -0.000052702 -0.000221489 0.000035928 12 6 -0.000127468 0.000062746 0.000440758 13 6 -0.000178170 0.000034733 0.000015049 14 6 0.000277416 0.000056199 -0.000023820 15 6 -0.000152627 -0.000030731 0.000229811 16 6 -0.000030631 0.000097772 -0.000025962 17 6 0.000275660 0.000078105 0.000030818 18 6 -0.000064523 0.000012359 0.000047282 19 6 -0.000003686 -0.000013964 -0.000053201 20 6 0.000215512 0.000057253 -0.000115675 21 6 -0.000084113 -0.000015908 -0.000103735 22 6 0.000030849 -0.000060164 -0.000028867 23 6 -0.000001324 0.000077049 -0.000014821 24 6 0.000011132 -0.000006283 0.000006310 25 6 0.000033590 0.000081242 0.000004058 26 6 0.000019984 -0.000020472 -0.000098538 27 6 -0.000034973 0.000068130 0.000141593 28 6 0.000028506 -0.000062481 -0.000009639 29 6 -0.000006431 0.000124978 0.000113415 30 6 -0.000021635 -0.000191835 -0.000085688 31 6 -0.000002928 -0.000129197 -0.000327546 32 1 0.000002105 -0.000003477 -0.000018913 33 1 0.000029473 -0.000007739 0.000023483 34 1 -0.000007638 -0.000014371 -0.000015957 35 1 0.000043328 0.000011263 0.000004882 36 1 0.000004018 0.000031249 -0.000027805 37 1 0.000010500 -0.000020939 -0.000037517 38 1 -0.000006231 0.000015167 0.000007540 39 1 0.000012990 0.000005277 -0.000022580 40 1 -0.000002515 -0.000036512 -0.000014893 41 1 0.000004876 0.000020890 -0.000000417 42 1 0.000015705 -0.000007676 0.000009383 43 1 0.000025093 -0.000013070 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440758 RMS 0.000102189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000314494 RMS 0.000050167 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.07D-06 DEPred=-2.19D-06 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7402D-02 Trust test= 9.46D-01 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00608 0.01063 0.01101 0.01152 Eigenvalues --- 0.01445 0.01537 0.01654 0.01687 0.01765 Eigenvalues --- 0.01803 0.01848 0.01970 0.01991 0.02049 Eigenvalues --- 0.02113 0.02124 0.02138 0.02174 0.02178 Eigenvalues --- 0.02208 0.02209 0.02231 0.02235 0.02240 Eigenvalues --- 0.02313 0.02399 0.02429 0.02493 0.02508 Eigenvalues --- 0.02553 0.02578 0.02657 0.02910 0.03506 Eigenvalues --- 0.04307 0.04661 0.05539 0.05771 0.06527 Eigenvalues --- 0.08479 0.09171 0.09290 0.11009 0.12909 Eigenvalues --- 0.12977 0.15826 0.15931 0.15990 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16008 0.16111 Eigenvalues --- 0.16779 0.17652 0.17863 0.20383 0.21019 Eigenvalues --- 0.22032 0.22964 0.22990 0.23155 0.23342 Eigenvalues --- 0.23888 0.24151 0.24302 0.24609 0.24669 Eigenvalues --- 0.24958 0.24991 0.25001 0.25907 0.26830 Eigenvalues --- 0.29645 0.30330 0.30518 0.31194 0.31537 Eigenvalues --- 0.33236 0.33383 0.34440 0.34576 0.35003 Eigenvalues --- 0.35229 0.35253 0.35356 0.35374 0.35448 Eigenvalues --- 0.35474 0.35530 0.35681 0.35752 0.35815 Eigenvalues --- 0.35939 0.36018 0.36126 0.40344 0.42133 Eigenvalues --- 0.42350 0.42749 0.43291 0.46015 0.46354 Eigenvalues --- 0.47059 0.47978 0.48259 0.48948 0.49595 Eigenvalues --- 0.50320 0.51499 0.51973 0.52724 0.54540 Eigenvalues --- 0.55365 0.55927 0.58172 0.59159 0.61444 Eigenvalues --- 0.64792 0.66668 1.34473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.95214075D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02740 0.26180 -0.15054 -0.10575 -0.05587 RFO-DIIS coefs: -0.13556 0.08433 0.05350 0.02069 Iteration 1 RMS(Cart)= 0.00170172 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 0.00001 0.00017 -0.00002 0.00015 3.29553 R2 3.24095 -0.00003 0.00003 -0.00009 -0.00007 3.24088 R3 2.54037 0.00022 -0.00052 0.00052 0.00000 2.54037 R4 2.55825 -0.00017 0.00058 -0.00050 0.00008 2.55834 R5 1.85525 -0.00018 0.00002 -0.00028 -0.00026 1.85500 R6 2.60623 0.00004 0.00013 0.00001 0.00014 2.60637 R7 2.55794 0.00011 0.00002 0.00017 0.00019 2.55813 R8 2.49626 0.00030 -0.00036 0.00054 0.00017 2.49643 R9 2.56059 -0.00001 0.00022 -0.00016 0.00005 2.56064 R10 2.49270 -0.00005 -0.00006 -0.00003 -0.00009 2.49261 R11 2.53194 -0.00023 0.00034 -0.00047 -0.00013 2.53181 R12 2.74711 -0.00002 -0.00013 0.00008 -0.00005 2.74706 R13 2.45483 0.00007 -0.00012 0.00015 0.00002 2.45485 R14 2.60341 -0.00002 0.00023 -0.00016 0.00007 2.60348 R15 2.18716 0.00031 0.00022 0.00012 0.00034 2.18749 R16 2.04198 0.00002 -0.00003 0.00004 0.00001 2.04199 R17 2.04072 0.00001 -0.00003 0.00002 -0.00001 2.04071 R18 2.86571 -0.00013 0.00032 -0.00034 -0.00002 2.86569 R19 2.05073 0.00000 -0.00003 -0.00001 -0.00004 2.05069 R20 2.06487 0.00002 -0.00016 0.00012 -0.00005 2.06482 R21 2.96085 -0.00000 -0.00027 0.00051 0.00024 2.96109 R22 2.77321 0.00001 -0.00005 0.00002 -0.00003 2.77319 R23 2.79448 -0.00005 -0.00010 -0.00010 -0.00020 2.79429 R24 2.77556 0.00000 0.00008 0.00003 0.00011 2.77567 R25 2.98766 -0.00004 -0.00027 -0.00019 -0.00047 2.98719 R26 2.54027 -0.00008 0.00020 -0.00020 -0.00000 2.54027 R27 2.04340 0.00001 -0.00001 0.00003 0.00002 2.04342 R28 2.73336 0.00002 0.00012 -0.00006 0.00006 2.73342 R29 2.54878 0.00001 -0.00010 0.00010 -0.00001 2.54877 R30 2.05732 -0.00003 0.00004 -0.00008 -0.00004 2.05728 R31 2.51957 0.00001 -0.00040 0.00021 -0.00019 2.51938 R32 2.79157 0.00003 0.00005 0.00003 0.00008 2.79164 R33 2.04979 0.00002 -0.00005 0.00005 0.00000 2.04980 R34 2.57996 -0.00001 -0.00003 0.00001 -0.00002 2.57993 R35 2.04004 -0.00001 -0.00001 -0.00002 -0.00003 2.04000 R36 2.78656 0.00000 -0.00002 0.00002 0.00001 2.78657 R37 2.64457 -0.00000 0.00005 -0.00002 0.00002 2.64459 R38 2.64329 -0.00010 0.00030 -0.00031 -0.00002 2.64327 R39 2.61387 0.00010 -0.00017 0.00025 0.00008 2.61395 R40 2.04785 -0.00001 -0.00003 -0.00003 -0.00006 2.04779 R41 2.64291 -0.00005 0.00013 -0.00016 -0.00002 2.64289 R42 2.04800 -0.00002 0.00002 -0.00007 -0.00005 2.04795 R43 2.64081 -0.00000 0.00006 -0.00003 0.00003 2.64085 R44 2.70933 -0.00002 -0.00003 -0.00004 -0.00007 2.70925 R45 2.61567 0.00010 -0.00024 0.00028 0.00004 2.61571 R46 2.04830 -0.00004 0.00006 -0.00012 -0.00006 2.04824 R47 2.04562 0.00001 -0.00007 0.00006 -0.00001 2.04561 A1 1.55368 -0.00002 0.00018 -0.00020 -0.00002 1.55366 A2 1.86898 0.00004 -0.00007 0.00024 0.00017 1.86916 A3 1.79689 -0.00003 0.00026 -0.00016 0.00010 1.79699 A4 1.79607 0.00009 0.00002 0.00020 0.00022 1.79629 A5 1.90762 0.00006 -0.00009 0.00006 -0.00003 1.90759 A6 2.09537 -0.00000 -0.00050 0.00032 -0.00019 2.09518 A7 2.28013 -0.00006 0.00060 -0.00038 0.00022 2.28035 A8 1.95492 -0.00001 0.00003 -0.00005 -0.00002 1.95490 A9 1.99801 -0.00009 -0.00009 -0.00016 -0.00024 1.99776 A10 2.15949 0.00003 0.00014 -0.00002 0.00012 2.15961 A11 2.12568 0.00006 -0.00005 0.00018 0.00013 2.12581 A12 1.92615 -0.00003 -0.00010 0.00005 -0.00005 1.92610 A13 2.21194 0.00003 0.00026 -0.00002 0.00024 2.21219 A14 2.14509 -0.00000 -0.00016 -0.00003 -0.00019 2.14489 A15 1.93105 -0.00004 -0.00027 0.00027 0.00000 1.93106 A16 1.88926 0.00002 0.00034 -0.00012 0.00022 1.88948 A17 1.90238 -0.00000 0.00000 -0.00016 -0.00016 1.90223 A18 1.96113 -0.00001 0.00036 -0.00023 0.00013 1.96126 A19 1.87393 0.00004 -0.00057 0.00043 -0.00014 1.87379 A20 1.90534 -0.00001 0.00013 -0.00019 -0.00006 1.90528 A21 1.97112 0.00002 -0.00037 0.00024 -0.00013 1.97098 A22 2.00591 -0.00000 -0.00009 -0.00014 -0.00024 2.00567 A23 2.00643 0.00001 -0.00004 0.00015 0.00010 2.00653 A24 2.12642 -0.00002 0.00023 -0.00002 0.00021 2.12663 A25 2.10757 -0.00001 0.00053 -0.00023 0.00030 2.10786 A26 2.03281 0.00007 -0.00018 -0.00001 -0.00019 2.03262 A27 2.15257 -0.00009 -0.00050 -0.00013 -0.00062 2.15195 A28 1.94657 -0.00000 0.00016 -0.00014 0.00002 1.94659 A29 2.07927 0.00005 0.00019 0.00029 0.00049 2.07975 A30 2.10244 -0.00002 0.00017 0.00011 0.00028 2.10272 A31 2.10009 0.00002 0.00033 -0.00009 0.00025 2.10034 A32 2.08275 0.00000 -0.00017 0.00010 -0.00007 2.08268 A33 2.10023 -0.00002 -0.00016 -0.00000 -0.00017 2.10006 A34 2.10813 -0.00008 0.00035 -0.00041 -0.00006 2.10807 A35 2.07197 0.00006 0.00015 0.00015 0.00030 2.07227 A36 2.08684 0.00002 -0.00050 0.00022 -0.00028 2.08656 A37 2.03436 -0.00003 -0.00019 -0.00001 -0.00020 2.03416 A38 2.06126 0.00005 -0.00008 0.00026 0.00018 2.06143 A39 2.17262 -0.00002 0.00022 -0.00020 0.00002 2.17264 A40 2.12885 -0.00001 0.00054 -0.00033 0.00022 2.12906 A41 2.05395 -0.00005 -0.00029 0.00009 -0.00019 2.05376 A42 2.11372 0.00006 0.00037 -0.00017 0.00020 2.11392 A43 2.10783 -0.00000 -0.00014 0.00014 -0.00000 2.10783 A44 2.18903 0.00007 -0.00016 0.00026 0.00010 2.18913 A45 2.02705 -0.00007 -0.00013 -0.00010 -0.00022 2.02682 A46 2.14584 0.00003 0.00002 0.00015 0.00018 2.14602 A47 1.93067 -0.00004 0.00028 -0.00045 -0.00017 1.93050 A48 1.94086 0.00000 0.00006 -0.00007 -0.00001 1.94085 A49 1.98893 -0.00001 -0.00016 0.00014 -0.00002 1.98891 A50 2.19480 0.00005 -0.00017 0.00018 0.00001 2.19481 A51 2.09916 -0.00004 0.00032 -0.00030 0.00002 2.09918 A52 1.93372 0.00004 -0.00021 0.00027 0.00006 1.93378 A53 2.10072 -0.00007 0.00044 -0.00051 -0.00006 2.10066 A54 2.24873 0.00002 -0.00024 0.00024 0.00000 2.24873 A55 1.99349 -0.00001 0.00014 -0.00015 -0.00001 1.99348 A56 2.07771 -0.00000 0.00003 -0.00002 0.00000 2.07771 A57 2.21199 0.00002 -0.00016 0.00017 0.00000 2.21199 A58 2.12016 0.00002 -0.00014 0.00015 0.00001 2.12017 A59 2.08865 -0.00000 0.00002 -0.00002 -0.00000 2.08864 A60 2.07438 -0.00002 0.00012 -0.00013 -0.00001 2.07437 A61 2.10872 0.00001 -0.00007 0.00008 0.00000 2.10872 A62 2.10149 0.00000 0.00005 0.00000 0.00005 2.10154 A63 2.07298 -0.00001 0.00002 -0.00008 -0.00005 2.07293 A64 2.09036 -0.00001 -0.00004 -0.00002 -0.00006 2.09030 A65 2.09885 -0.00000 -0.00002 -0.00002 -0.00003 2.09881 A66 2.09398 0.00002 0.00006 0.00004 0.00010 2.09407 A67 2.09388 0.00001 0.00012 -0.00001 0.00011 2.09399 A68 2.09389 -0.00000 -0.00011 0.00006 -0.00005 2.09384 A69 2.09541 -0.00001 -0.00001 -0.00005 -0.00006 2.09536 A70 2.09036 -0.00003 -0.00003 -0.00008 -0.00011 2.09025 A71 2.09351 0.00002 0.00002 0.00008 0.00010 2.09361 A72 2.09932 0.00000 0.00000 0.00001 0.00001 2.09933 A73 2.10867 0.00003 -0.00010 0.00016 0.00006 2.10874 A74 2.07637 0.00000 0.00000 0.00001 0.00001 2.07638 A75 2.09814 -0.00003 0.00010 -0.00017 -0.00008 2.09806 A76 3.14109 0.00004 0.00046 -0.00000 0.00046 3.14154 A77 3.14063 0.00008 0.00033 0.00135 0.00169 3.14232 D1 0.00895 0.00002 0.00041 -0.00033 0.00008 0.00903 D2 3.12425 0.00002 0.00001 0.00033 0.00034 3.12459 D3 -0.00771 -0.00002 -0.00041 0.00032 -0.00008 -0.00779 D4 3.13839 -0.00000 -0.00008 0.00015 0.00007 3.13847 D5 -0.81886 0.00004 0.00098 0.00060 0.00159 -0.81727 D6 1.72803 0.00002 0.00072 0.00071 0.00144 1.72947 D7 2.95035 0.00001 0.00063 0.00048 0.00111 2.95146 D8 -0.00834 0.00002 0.00026 -0.00043 -0.00017 -0.00851 D9 3.13399 -0.00000 -0.00010 0.00016 0.00006 3.13405 D10 0.00729 -0.00001 -0.00007 0.00018 0.00012 0.00740 D11 -3.13114 -0.00002 0.00014 -0.00030 -0.00016 -3.13131 D12 -0.00092 0.00002 0.00028 -0.00034 -0.00006 -0.00098 D13 3.12949 -0.00000 0.00088 -0.00113 -0.00025 3.12924 D14 0.00585 -0.00003 -0.00034 0.00049 0.00014 0.00599 D15 -3.13646 -0.00000 0.00001 -0.00009 -0.00008 -3.13655 D16 -0.00425 -0.00001 -0.00014 0.00010 -0.00004 -0.00429 D17 3.13432 0.00000 -0.00034 0.00056 0.00023 3.13455 D18 -3.13309 0.00002 -0.00081 0.00099 0.00018 -3.13291 D19 0.00549 0.00003 -0.00101 0.00145 0.00044 0.00593 D20 -0.86485 -0.00002 -0.00292 0.00001 -0.00291 -0.86776 D21 -3.02078 -0.00000 -0.00342 0.00020 -0.00322 -3.02400 D22 1.19192 0.00000 -0.00377 0.00059 -0.00318 1.18873 D23 2.26283 -0.00005 -0.00219 -0.00096 -0.00315 2.25969 D24 0.10690 -0.00003 -0.00269 -0.00077 -0.00345 0.10344 D25 -1.96359 -0.00003 -0.00304 -0.00038 -0.00342 -1.96700 D26 -0.00756 -0.00001 -0.00029 0.00024 -0.00005 -0.00761 D27 -3.12445 -0.00002 0.00010 -0.00039 -0.00030 -3.12474 D28 0.00141 -0.00000 -0.00004 0.00002 -0.00002 0.00139 D29 -3.14016 0.00000 -0.00004 0.00005 0.00000 -3.14015 D30 1.15072 -0.00001 -0.00005 -0.00005 -0.00010 1.15062 D31 -1.34984 -0.00000 0.00037 -0.00013 0.00024 -1.34960 D32 -2.65896 0.00003 0.00007 0.00024 0.00031 -2.65866 D33 -3.01857 -0.00002 0.00044 -0.00017 0.00026 -3.01830 D34 0.76405 -0.00001 0.00086 -0.00025 0.00061 0.76466 D35 -0.54507 0.00002 0.00056 0.00012 0.00068 -0.54439 D36 -0.92337 -0.00002 0.00044 -0.00027 0.00017 -0.92319 D37 2.85925 -0.00000 0.00087 -0.00035 0.00052 2.85977 D38 1.55013 0.00003 0.00056 0.00003 0.00058 1.55071 D39 -0.03595 -0.00001 -0.00040 -0.00020 -0.00059 -0.03653 D40 -2.56503 0.00004 0.00049 0.00035 0.00083 -2.56420 D41 2.45295 -0.00001 -0.00092 0.00001 -0.00090 2.45205 D42 -0.07614 0.00003 -0.00003 0.00056 0.00052 -0.07562 D43 0.09775 0.00004 0.00016 0.00055 0.00070 0.09845 D44 2.67224 0.00003 -0.00028 0.00070 0.00042 2.67266 D45 -2.36321 -0.00001 0.00015 0.00022 0.00036 -2.36285 D46 0.21129 -0.00002 -0.00029 0.00037 0.00008 0.21136 D47 -2.85902 0.00005 0.00177 0.00024 0.00201 -2.85701 D48 0.29830 0.00004 0.00181 -0.00026 0.00156 0.29986 D49 -0.26003 -0.00002 0.00078 -0.00025 0.00054 -0.25949 D50 2.89729 -0.00003 0.00082 -0.00074 0.00009 2.89737 D51 2.31509 -0.00000 0.00169 0.00021 0.00191 2.31700 D52 -0.81078 -0.00001 0.00173 -0.00028 0.00146 -0.80932 D53 0.03918 -0.00000 -0.00216 -0.00038 -0.00254 0.03663 D54 3.04927 -0.00000 -0.00257 0.00014 -0.00243 3.04683 D55 -2.51616 0.00002 -0.00123 0.00010 -0.00113 -2.51729 D56 0.49393 0.00001 -0.00164 0.00062 -0.00102 0.49291 D57 1.20043 -0.00003 -0.00216 -0.00043 -0.00260 1.19783 D58 -2.07267 -0.00003 -0.00257 0.00009 -0.00249 -2.07515 D59 -0.21181 -0.00001 -0.00009 -0.00058 -0.00068 -0.21248 D60 -2.56410 0.00001 -0.00058 -0.00006 -0.00064 -2.56475 D61 2.31209 0.00002 0.00090 -0.00015 0.00075 2.31284 D62 -0.04020 0.00004 0.00040 0.00037 0.00078 -0.03942 D63 3.13392 -0.00000 -0.00052 0.00017 -0.00034 3.13358 D64 -0.20281 0.00000 -0.00051 -0.00006 -0.00056 -0.20337 D65 -0.02355 0.00001 -0.00056 0.00067 0.00011 -0.02344 D66 2.92290 0.00001 -0.00055 0.00044 -0.00010 2.92280 D67 -2.84865 0.00001 0.00086 -0.00018 0.00069 -2.84796 D68 0.46946 0.00000 0.00109 -0.00038 0.00071 0.47018 D69 0.48404 0.00002 0.00082 0.00011 0.00094 0.48498 D70 -2.48103 0.00001 0.00105 -0.00009 0.00096 -2.48007 D71 -0.25630 -0.00002 -0.00178 0.00030 -0.00147 -0.25778 D72 2.69625 -0.00001 -0.00207 0.00057 -0.00149 2.69476 D73 2.76310 0.00001 0.00170 -0.00007 0.00163 2.76473 D74 -0.24246 0.00002 0.00218 -0.00064 0.00154 -0.24092 D75 -0.08899 -0.00003 0.00006 -0.00039 -0.00033 -0.08932 D76 3.02478 -0.00003 -0.00037 0.00032 -0.00005 3.02473 D77 1.24788 0.00003 -0.00005 0.00015 0.00010 1.24799 D78 -1.92153 0.00003 -0.00048 0.00086 0.00038 -1.92115 D79 -2.68695 -0.00000 0.00053 -0.00052 0.00001 -2.68694 D80 0.42683 0.00000 0.00009 0.00019 0.00028 0.42711 D81 0.00535 0.00001 0.00034 -0.00027 0.00008 0.00543 D82 -3.13627 0.00001 0.00035 -0.00030 0.00005 -3.13621 D83 -3.14124 -0.00000 -0.00002 -0.00008 -0.00010 -3.14133 D84 0.00033 -0.00001 -0.00001 -0.00011 -0.00012 0.00021 D85 -3.12617 -0.00002 -0.00096 -0.00053 -0.00148 -3.12765 D86 0.01537 -0.00001 -0.00100 -0.00044 -0.00144 0.01393 D87 0.01546 -0.00001 -0.00096 -0.00050 -0.00146 0.01400 D88 -3.12620 -0.00001 -0.00101 -0.00041 -0.00142 -3.12761 D89 -3.14066 0.00000 -0.00009 0.00005 -0.00004 -3.14069 D90 0.00209 -0.00000 -0.00017 0.00003 -0.00013 0.00196 D91 0.00100 -0.00000 -0.00004 -0.00004 -0.00008 0.00092 D92 -3.13944 -0.00000 -0.00012 -0.00005 -0.00018 -3.13962 D93 3.14113 -0.00000 0.00009 -0.00007 0.00002 3.14115 D94 -0.00054 -0.00000 0.00004 -0.00001 0.00003 -0.00051 D95 -0.00053 0.00000 0.00005 0.00001 0.00006 -0.00047 D96 3.14100 0.00000 -0.00001 0.00008 0.00007 3.14106 D97 -0.00073 0.00000 0.00002 0.00005 0.00006 -0.00067 D98 3.14151 0.00000 -0.00003 0.00002 -0.00001 3.14150 D99 3.13973 0.00000 0.00010 0.00006 0.00016 3.13988 D100 -0.00122 0.00000 0.00005 0.00004 0.00008 -0.00114 D101 -0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00004 D102 -3.14110 -0.00001 0.00002 -0.00013 -0.00011 -3.14121 D103 3.14093 0.00000 0.00006 -0.00001 0.00005 3.14098 D104 -0.00015 -0.00000 0.00007 -0.00011 -0.00003 -0.00019 D105 0.00048 0.00000 -0.00000 0.00001 0.00001 0.00049 D106 -3.14139 0.00000 -0.00001 -0.00000 -0.00001 -3.14140 D107 3.14157 0.00001 -0.00002 0.00011 0.00009 -3.14153 D108 -0.00031 0.00000 -0.00002 0.00010 0.00008 -0.00023 D109 -0.00021 -0.00000 -0.00003 0.00000 -0.00002 -0.00023 D110 3.14146 -0.00000 0.00003 -0.00006 -0.00003 3.14143 D111 -3.14151 0.00000 -0.00002 0.00001 -0.00001 -3.14153 D112 0.00015 -0.00000 0.00003 -0.00005 -0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.000314 0.000002 NO RMS Force 0.000050 0.000001 NO Maximum Displacement 0.010777 0.000006 NO RMS Displacement 0.001702 0.000004 NO Predicted change in Energy=-1.214664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731121 5.276334 7.317433 2 9 0 -1.126033 7.888242 3.781405 3 9 0 3.836268 9.715841 3.954745 4 8 0 3.137447 5.676532 4.876646 5 1 0 3.371037 5.430366 3.955548 6 7 0 5.325317 7.401908 0.968748 7 7 0 4.489425 6.002840 2.516370 8 7 0 4.996418 7.111153 3.108585 9 7 0 2.017415 7.546856 8.471234 10 7 0 -0.452852 9.374800 15.435043 11 6 0 4.706786 6.227561 1.234923 12 6 0 5.485500 7.931014 2.168572 13 6 0 4.934150 7.257380 4.553553 14 6 0 3.530120 6.986149 5.058300 15 6 0 2.382949 8.044536 4.920046 16 6 0 1.044604 7.523427 4.568262 17 6 0 0.090818 8.353855 4.112521 18 6 0 0.286824 9.784047 4.204106 19 6 0 1.563156 10.219796 4.188854 20 6 0 2.593002 9.396101 4.384706 21 6 0 3.041149 7.614063 6.291267 22 6 0 2.290543 6.927476 7.362495 23 6 0 1.088177 5.482184 8.893973 24 6 0 1.332734 6.743240 9.356373 25 6 0 0.941944 7.293130 10.667601 26 6 0 0.259950 6.517065 11.611573 27 6 0 -0.101057 7.047092 12.837176 28 6 0 0.218338 8.374392 13.140866 29 6 0 0.899901 9.159734 12.207246 30 6 0 1.255740 8.619072 10.983725 31 6 0 -0.153329 8.928032 14.410027 32 1 0 4.409235 5.520090 0.474271 33 1 0 5.937460 8.884268 2.399259 34 1 0 0.836361 6.469906 4.694790 35 1 0 -0.573699 10.405254 4.446583 36 1 0 3.649519 8.417865 6.691737 37 1 0 0.576268 4.668412 9.384988 38 1 0 0.005810 5.486399 11.393805 39 1 0 -0.629101 6.437828 13.561355 40 1 0 1.147409 10.188295 12.443050 41 1 0 1.783676 9.220905 10.255121 42 1 0 5.279887 8.253611 4.809687 43 1 0 5.594611 6.518949 5.014431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.242984 0.000000 3 F 5.953867 5.290992 0.000000 4 O 2.845233 4.926304 4.201698 0.000000 5 H 3.743704 5.127876 4.310653 0.981623 0.000000 6 N 7.598823 7.054607 4.060509 4.799517 4.077642 7 N 5.584465 6.057097 4.035085 2.739566 1.910432 8 N 5.634104 6.208136 2.974279 2.939379 2.486816 9 N 2.562907 5.656174 5.330233 4.204003 5.167518 10 N 9.352153 11.767341 12.260102 11.749348 12.726330 11 C 6.837860 6.577553 4.508140 4.003574 3.133934 12 C 6.903148 6.805544 3.015956 4.234348 3.730613 13 C 4.671506 6.141662 2.758250 2.414873 2.477683 14 C 3.356121 4.911618 2.960199 1.379234 1.913590 15 C 3.719581 3.692409 2.416030 2.485677 2.956426 16 C 3.616445 2.337498 3.602287 2.808223 3.188827 17 C 4.736369 1.344306 3.988520 4.127213 4.396733 18 C 5.665533 2.401857 3.558846 5.044802 5.341225 19 C 5.852695 3.582443 2.340046 4.857232 5.124598 20 C 5.129933 4.058181 1.353813 3.791255 4.064058 21 C 2.869524 4.872370 3.241762 2.400927 3.214489 22 C 1.743919 5.041852 4.666583 2.908874 3.875060 23 C 1.715001 6.068788 7.061998 4.514000 5.440788 24 C 2.543188 6.199745 6.654444 4.945989 5.920070 25 C 3.989222 7.214595 7.701238 6.400686 7.377129 26 C 4.705677 8.069238 9.035996 7.371955 8.335136 27 C 6.079476 9.152328 10.075829 8.702665 9.672257 28 C 6.767485 9.468009 9.963620 9.170441 10.147752 29 C 6.299365 8.758761 8.776974 8.418848 9.386438 30 C 4.984133 7.621047 7.567601 7.035323 8.002349 31 C 8.197008 10.723569 11.218308 10.596547 11.573718 32 H 7.352590 6.869095 5.481452 4.585066 3.633896 33 H 7.409380 7.266039 2.743366 4.926164 4.575806 34 H 3.017195 2.587844 4.481428 2.440801 2.837552 35 H 6.313461 2.661368 4.490546 6.026472 6.368011 36 H 3.733760 5.617511 3.034920 3.327413 4.060718 37 H 2.445003 6.683208 8.098868 5.282148 6.153870 38 H 4.431437 8.062167 9.375510 7.233025 8.164285 39 H 6.775417 9.899397 11.089266 9.496874 10.454071 40 H 7.123204 9.245695 8.916529 9.031430 9.980986 41 H 4.918579 7.221592 6.644760 6.582042 7.521471 42 H 5.267514 6.498205 2.225551 3.351995 3.513398 43 H 4.666312 6.968671 3.799319 2.601213 2.692680 6 7 8 9 10 6 N 0.000000 7 N 2.247496 0.000000 8 N 2.184402 1.355034 0.000000 9 N 8.200641 6.629873 6.149984 0.000000 10 N 15.702014 14.236865 13.666024 7.611717 0.000000 11 C 1.353707 1.319034 2.091705 7.831823 15.432770 12 C 1.321056 2.197950 1.339775 7.204078 14.606430 13 C 3.608979 2.433468 1.453683 4.892786 12.325181 14 C 4.485535 2.889389 2.442753 3.775022 11.368664 15 C 4.968224 3.792548 3.314033 3.604475 10.971624 16 C 5.594263 4.288268 4.232903 4.022449 11.124607 17 C 6.179765 5.236670 5.159177 4.833364 11.381450 18 C 6.444264 5.899816 5.524925 5.119409 11.262706 19 C 5.697669 5.398423 4.755832 5.068505 11.456661 20 C 4.807402 4.312924 3.553291 4.522247 11.462445 21 C 5.795830 4.352401 3.769014 2.409316 9.945696 22 C 7.093302 5.401385 5.044923 1.299051 8.870268 23 C 9.189553 7.246612 7.169282 2.303272 7.766133 24 C 9.312723 7.569579 7.252089 1.377701 6.860295 25 C 10.643944 8.982874 8.579662 2.458667 5.385844 26 C 11.819924 10.043685 9.751301 3.743111 4.826350 27 C 13.054923 11.343810 10.983344 4.878436 3.505837 28 C 13.235839 11.693860 11.183582 5.072175 2.591246 29 C 12.205658 10.805727 10.186451 4.219953 3.506404 30 C 10.878544 9.433848 8.847843 2.835914 4.827488 31 C 14.594951 13.098511 12.551635 6.472174 1.157572 32 H 2.150570 2.099916 3.133030 8.589529 16.196401 33 H 2.149063 3.226941 2.129000 7.350123 14.526128 34 H 5.907854 4.278848 4.498146 4.100761 11.200603 35 H 7.477554 6.981561 6.608142 5.575135 11.037332 36 H 6.049220 4.896067 4.044825 2.566910 9.705183 37 H 10.042836 8.016945 8.055926 3.346235 7.733844 38 H 11.859517 9.958833 9.807694 4.102860 5.626868 39 H 13.962746 12.181141 11.889501 5.843229 3.488205 40 H 12.525114 11.279454 10.555374 4.848653 3.489217 41 H 10.103895 8.807116 8.114540 2.457505 5.644230 42 H 3.934498 3.309094 2.068650 4.954811 12.125162 43 H 4.149661 2.779948 2.083456 5.079608 12.382119 11 12 13 14 15 11 C 0.000000 12 C 2.092809 0.000000 13 C 3.482173 2.538879 0.000000 14 C 4.071634 3.614804 1.516455 0.000000 15 C 4.720354 4.148412 2.694913 1.566939 0.000000 16 C 5.118789 5.064208 3.898663 2.589710 1.478673 17 C 5.840278 5.749811 4.985442 3.820198 2.449824 18 C 6.403179 5.882462 5.301301 4.367705 2.816417 19 C 5.877590 4.970397 4.502501 3.883473 2.436896 20 C 4.942556 3.927375 3.175470 2.672038 1.468823 21 C 5.501213 4.803324 2.594287 1.467507 1.580754 22 C 6.623839 6.179941 3.871388 2.617118 2.687363 23 C 8.503585 8.400252 6.064823 4.789299 4.902466 24 C 8.809546 8.385747 6.025082 4.833316 4.741025 25 C 10.211997 9.658379 7.302093 6.185236 5.972897 26 C 11.293052 10.884663 8.497756 7.338899 7.184485 27 C 12.585677 12.075183 9.696182 8.584875 8.357400 28 C 12.903741 12.179114 9.860454 8.844377 8.507422 29 C 11.978392 11.104614 8.858506 7.921487 7.519733 30 C 10.614527 9.801593 7.532066 6.553618 6.194263 31 C 14.300231 13.514572 11.217111 10.236870 9.862708 32 H 1.080576 3.137126 4.464780 4.892392 5.499416 33 H 3.150926 1.079897 2.879997 4.058158 4.437800 34 H 5.197076 5.489181 4.175157 2.766764 2.218588 35 H 7.459986 6.930014 6.344837 5.376412 3.812994 36 H 5.974283 4.905800 2.751151 2.175358 2.209630 37 H 9.269071 9.317821 7.002617 5.728645 5.882007 38 H 11.218349 11.004911 8.614752 7.403285 7.355570 39 H 13.433421 13.015892 10.618941 9.481652 9.291188 40 H 12.408815 11.378895 9.228966 8.394378 7.919460 41 H 9.943272 8.986635 6.803587 5.920402 5.495999 42 H 4.148766 2.668676 1.085179 2.174845 2.906568 43 H 3.893304 3.178796 1.092656 2.117150 3.556838 16 17 18 19 20 16 C 0.000000 17 C 1.344253 0.000000 18 C 2.411895 1.446463 0.000000 19 C 2.771868 2.378097 1.348752 0.000000 20 C 2.436830 2.724204 2.345543 1.333198 0.000000 21 C 2.638779 3.741481 4.080609 3.659844 2.647918 22 C 3.116931 4.175605 4.706411 4.630385 3.879796 23 C 4.783340 5.665995 6.414284 6.693932 6.157657 24 C 4.859806 5.624449 6.073408 6.232399 5.774377 25 C 6.104548 6.694671 6.957773 7.136207 6.828122 26 C 7.157980 7.722576 8.095953 8.396745 8.121551 27 C 8.361481 8.824061 9.064837 9.361044 9.177149 28 C 8.654270 9.029269 9.047513 9.238646 9.129801 29 C 7.813611 8.174878 8.050831 8.115310 8.007159 30 C 6.511772 6.974297 6.946883 6.987639 6.777839 31 C 10.013405 10.316391 10.251210 10.444490 10.405215 32 H 5.665234 6.317896 7.006231 6.632159 5.797729 33 H 5.522365 6.115540 5.999730 4.911295 3.922929 34 H 1.081333 2.108111 3.395039 3.853035 3.427033 35 H 3.307360 2.182068 1.088666 2.160317 3.324186 36 H 3.477750 4.395544 4.400281 3.723479 2.719479 37 H 5.618834 6.451128 7.286633 7.667570 7.170849 38 H 7.198375 7.826022 8.380961 8.760234 8.432485 39 H 9.211706 9.667983 9.979689 10.341811 10.165836 40 H 8.314107 8.595305 8.293625 8.264720 8.225219 41 H 5.980637 6.430325 6.258792 6.151912 5.928531 42 H 4.304541 5.236652 5.257341 4.250342 2.950464 43 H 4.680878 5.871291 6.284114 5.534481 4.205260 21 22 23 24 25 21 C 0.000000 22 C 1.477274 0.000000 23 C 3.890126 2.424867 0.000000 24 C 3.615507 2.219660 1.365241 0.000000 25 C 4.864355 3.588335 2.539029 1.474589 0.000000 26 C 6.102797 4.727199 3.023622 2.507578 1.399456 27 C 7.283120 5.975466 4.405913 3.776781 2.419803 28 C 7.447373 6.306915 5.211295 4.269066 2.794598 29 C 6.478645 5.512574 4.953545 3.762216 2.420018 30 C 5.120243 4.128634 3.772958 2.484542 1.398758 31 C 8.823008 7.722852 6.621334 5.702729 4.228272 32 H 6.331969 7.342835 9.051091 9.479066 10.911909 33 H 5.014955 6.462411 8.790394 8.613300 9.790423 34 H 2.952782 3.072567 4.321128 4.695898 6.030200 35 H 4.925518 5.366690 6.839424 6.414895 7.119238 36 H 1.084706 2.125557 4.475326 3.907960 4.939988 37 H 4.931896 3.483186 1.079523 2.208613 2.944140 38 H 6.306832 4.852645 2.724095 2.737061 2.160555 39 H 8.228514 6.869493 5.064262 4.650155 3.401990 40 H 6.932341 6.144244 5.894653 4.629290 3.402413 41 H 4.458175 3.726127 4.039119 2.673934 2.143588 42 H 2.759719 4.148691 6.475541 6.207543 7.352240 43 H 3.057737 4.073962 6.036032 6.088216 7.362405 26 27 28 29 30 26 C 0.000000 27 C 1.383242 0.000000 28 C 2.406270 1.398558 0.000000 29 C 2.783534 2.421154 1.397475 0.000000 30 C 2.409196 2.783397 2.406103 1.384175 0.000000 31 C 3.716841 2.452453 1.433674 2.452595 3.717590 32 H 11.926862 13.248242 13.643801 12.775960 11.401616 33 H 11.077206 12.197911 12.179921 11.029483 9.781712 34 H 6.940919 8.216468 8.680163 7.979737 6.659241 35 H 8.194514 9.050011 8.963386 7.996919 7.019367 36 H 6.269530 7.328865 7.305215 6.207384 4.918519 37 H 2.911229 4.246704 5.288575 5.314307 4.315711 38 H 1.083644 2.128499 3.381996 3.867102 3.397666 39 H 2.144374 1.083729 2.155283 3.402974 3.867121 40 H 3.867411 3.403110 2.154151 1.083882 2.145653 41 H 3.387101 3.865836 3.390338 2.143733 1.082489 42 H 8.630238 9.739139 9.748970 8.644606 7.378758 43 H 8.484156 9.690971 9.918969 8.986136 7.672601 31 32 33 34 35 31 C 0.000000 32 H 15.054447 0.000000 33 H 13.466929 4.166383 0.000000 34 H 10.070139 5.610736 6.092604 0.000000 35 H 10.081127 8.029553 6.992863 4.187701 0.000000 36 H 8.619392 6.901533 4.886468 3.961843 5.179382 37 H 6.627797 9.737447 9.763003 5.031002 7.656475 38 H 4.579057 11.774018 11.297426 6.821576 8.531990 39 H 2.673522 14.053428 13.179423 8.986912 9.940956 40 H 2.673795 13.254559 11.203696 8.599924 8.182467 41 H 4.593583 10.782144 8.892796 6.275563 6.379578 42 H 11.051751 5.198654 2.576877 4.789543 6.247069 43 H 11.274738 4.797488 3.542796 4.769227 7.312583 36 37 38 39 40 36 H 0.000000 37 H 5.545887 0.000000 38 H 6.631708 2.242737 0.000000 39 H 8.331794 4.693164 2.450837 0.000000 40 H 6.517099 6.336170 4.950959 4.297976 0.000000 41 H 4.101701 4.789589 4.289982 4.949565 2.475421 42 H 2.495434 7.477370 8.878286 10.714705 8.893177 43 H 3.194154 6.907244 8.543844 10.573130 9.403515 41 42 43 41 H 0.000000 42 H 6.543081 0.000000 43 H 7.020587 1.774831 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203390 0.0637827 0.0616293 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4686298953 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000723 -0.000351 0.000190 Rot= 1.000000 0.000005 0.000000 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35894043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3104 2921. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936380 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005518 -0.000007811 0.000021002 2 9 -0.000179516 -0.000107101 -0.000039679 3 9 -0.000156468 -0.000033435 0.000056331 4 8 -0.000026405 0.000032078 -0.000118132 5 1 0.000007191 -0.000016142 0.000085705 6 7 -0.000029160 0.000014936 -0.000227098 7 7 -0.000061374 0.000058517 0.000052874 8 7 0.000148666 -0.000075266 -0.000171856 9 7 -0.000018831 0.000005861 0.000054658 10 7 0.000013712 -0.000043192 -0.000116732 11 6 0.000046782 -0.000061020 0.000089094 12 6 -0.000105214 0.000019765 0.000321450 13 6 -0.000171637 0.000025659 0.000033055 14 6 0.000220145 -0.000024201 -0.000058963 15 6 -0.000110228 0.000026462 0.000160209 16 6 -0.000048942 0.000029969 -0.000029235 17 6 0.000277034 0.000125797 0.000061399 18 6 -0.000064265 -0.000059410 -0.000011674 19 6 -0.000033600 0.000062803 -0.000002930 20 6 0.000231098 0.000007386 -0.000085591 21 6 -0.000068962 -0.000024772 -0.000064763 22 6 0.000010807 -0.000067130 -0.000023089 23 6 0.000001013 0.000070573 -0.000000740 24 6 0.000016533 0.000014819 -0.000008275 25 6 0.000022728 0.000068956 0.000010624 26 6 0.000024070 0.000010534 -0.000065319 27 6 -0.000010404 0.000063888 0.000065555 28 6 -0.000026696 -0.000044578 -0.000016301 29 6 -0.000020594 0.000063316 0.000083298 30 6 -0.000013475 -0.000164768 -0.000069206 31 6 0.000002402 0.000046734 0.000123773 32 1 0.000002711 0.000006004 -0.000016071 33 1 0.000025924 -0.000002198 -0.000011726 34 1 -0.000008471 -0.000010922 -0.000013339 35 1 0.000032496 0.000019180 -0.000002959 36 1 0.000007823 0.000029476 -0.000016364 37 1 0.000005677 -0.000029607 -0.000027208 38 1 -0.000007267 -0.000006020 -0.000001951 39 1 0.000003285 0.000003129 -0.000007723 40 1 -0.000003374 -0.000019436 -0.000005950 41 1 0.000007945 0.000018594 -0.000006712 42 1 0.000011647 -0.000007440 -0.000000900 43 1 0.000039674 -0.000019986 0.000001456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321450 RMS 0.000077460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210435 RMS 0.000034286 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.25D-06 DEPred=-1.21D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 5.0454D-01 3.5910D-02 Trust test= 1.03D+00 RLast= 1.20D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00525 0.01065 0.01099 0.01155 Eigenvalues --- 0.01446 0.01519 0.01679 0.01708 0.01766 Eigenvalues --- 0.01803 0.01847 0.01948 0.02047 0.02113 Eigenvalues --- 0.02116 0.02134 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02305 Eigenvalues --- 0.02393 0.02401 0.02478 0.02500 0.02536 Eigenvalues --- 0.02559 0.02630 0.02891 0.02916 0.03372 Eigenvalues --- 0.04309 0.04677 0.05542 0.05759 0.06509 Eigenvalues --- 0.08519 0.09127 0.09273 0.11007 0.12918 Eigenvalues --- 0.13061 0.15784 0.15871 0.15977 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16045 0.16214 Eigenvalues --- 0.16647 0.17710 0.17855 0.20330 0.20986 Eigenvalues --- 0.22022 0.22886 0.23036 0.23245 0.23350 Eigenvalues --- 0.23898 0.24137 0.24243 0.24644 0.24729 Eigenvalues --- 0.24989 0.25000 0.25228 0.25937 0.26866 Eigenvalues --- 0.29643 0.30388 0.30588 0.31302 0.32242 Eigenvalues --- 0.33233 0.33308 0.34551 0.34659 0.34994 Eigenvalues --- 0.35212 0.35255 0.35380 0.35432 0.35449 Eigenvalues --- 0.35475 0.35500 0.35700 0.35804 0.35886 Eigenvalues --- 0.35955 0.36053 0.36152 0.40355 0.42132 Eigenvalues --- 0.42732 0.42871 0.43262 0.46005 0.46430 Eigenvalues --- 0.47085 0.47781 0.48228 0.49030 0.49582 Eigenvalues --- 0.50276 0.51509 0.51886 0.52569 0.54169 Eigenvalues --- 0.55159 0.55741 0.57204 0.58680 0.60656 Eigenvalues --- 0.63085 0.64964 1.50521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.78453949D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17909 0.17613 -0.16513 -0.37108 0.07967 RFO-DIIS coefs: 0.04549 0.02868 0.05853 0.00751 -0.03889 Iteration 1 RMS(Cart)= 0.00147960 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29553 -0.00003 0.00020 -0.00018 0.00002 3.29555 R2 3.24088 -0.00001 -0.00012 0.00005 -0.00007 3.24081 R3 2.54037 0.00021 0.00000 0.00021 0.00021 2.54058 R4 2.55834 -0.00017 0.00005 -0.00017 -0.00012 2.55821 R5 1.85500 -0.00007 -0.00033 0.00011 -0.00022 1.85478 R6 2.60637 -0.00001 0.00021 -0.00017 0.00004 2.60641 R7 2.55813 0.00005 0.00024 -0.00007 0.00016 2.55830 R8 2.49643 0.00017 0.00009 0.00016 0.00025 2.49668 R9 2.56064 -0.00006 -0.00009 0.00005 -0.00004 2.56060 R10 2.49261 -0.00001 -0.00009 0.00003 -0.00005 2.49256 R11 2.53181 -0.00014 -0.00008 -0.00014 -0.00021 2.53159 R12 2.74706 -0.00003 0.00001 -0.00003 -0.00002 2.74704 R13 2.45485 0.00004 0.00007 -0.00002 0.00004 2.45489 R14 2.60348 -0.00004 0.00012 -0.00010 0.00002 2.60350 R15 2.18749 -0.00012 0.00072 -0.00055 0.00017 2.18766 R16 2.04199 0.00001 -0.00006 0.00007 0.00001 2.04200 R17 2.04071 0.00001 -0.00006 0.00005 -0.00000 2.04071 R18 2.86569 -0.00012 0.00005 -0.00021 -0.00017 2.86552 R19 2.05069 -0.00000 -0.00004 -0.00000 -0.00004 2.05065 R20 2.06482 0.00004 -0.00018 0.00020 0.00002 2.06484 R21 2.96109 0.00006 0.00015 0.00033 0.00049 2.96157 R22 2.77319 0.00000 -0.00008 -0.00001 -0.00009 2.77310 R23 2.79429 -0.00001 -0.00027 0.00008 -0.00018 2.79410 R24 2.77567 0.00003 -0.00015 0.00022 0.00007 2.77575 R25 2.98719 -0.00003 -0.00032 -0.00007 -0.00038 2.98681 R26 2.54027 -0.00006 0.00003 -0.00007 -0.00004 2.54023 R27 2.04342 0.00001 -0.00002 0.00005 0.00002 2.04345 R28 2.73342 -0.00003 0.00007 -0.00015 -0.00008 2.73334 R29 2.54877 0.00001 0.00013 -0.00005 0.00008 2.54885 R30 2.05728 -0.00002 -0.00004 0.00001 -0.00004 2.05725 R31 2.51938 0.00006 -0.00007 0.00009 0.00002 2.51940 R32 2.79164 0.00000 0.00008 -0.00005 0.00003 2.79167 R33 2.04980 0.00002 -0.00006 0.00009 0.00002 2.04982 R34 2.57993 -0.00001 0.00001 -0.00003 -0.00002 2.57991 R35 2.04000 0.00001 -0.00009 0.00008 -0.00001 2.04000 R36 2.78657 -0.00000 0.00005 -0.00006 -0.00001 2.78656 R37 2.64459 -0.00002 0.00011 -0.00011 -0.00001 2.64458 R38 2.64327 -0.00010 0.00012 -0.00022 -0.00010 2.64317 R39 2.61395 0.00007 0.00001 0.00008 0.00009 2.61404 R40 2.04779 0.00001 -0.00014 0.00012 -0.00002 2.04777 R41 2.64289 -0.00005 0.00005 -0.00010 -0.00005 2.64284 R42 2.04795 -0.00001 -0.00007 0.00003 -0.00004 2.04791 R43 2.64085 -0.00001 0.00007 -0.00006 0.00001 2.64086 R44 2.70925 0.00000 -0.00013 0.00009 -0.00004 2.70921 R45 2.61571 0.00008 -0.00005 0.00014 0.00009 2.61580 R46 2.04824 -0.00002 -0.00007 0.00001 -0.00006 2.04818 R47 2.04561 0.00002 -0.00006 0.00008 0.00002 2.04562 A1 1.55366 -0.00002 0.00000 -0.00001 -0.00001 1.55365 A2 1.86916 0.00005 0.00022 -0.00007 0.00015 1.86931 A3 1.79699 -0.00008 -0.00025 0.00019 -0.00006 1.79693 A4 1.79629 -0.00002 -0.00015 0.00019 0.00005 1.79634 A5 1.90759 0.00008 0.00015 -0.00004 0.00010 1.90769 A6 2.09518 -0.00002 -0.00036 0.00024 -0.00011 2.09506 A7 2.28035 -0.00006 0.00021 -0.00021 -0.00000 2.28035 A8 1.95490 -0.00000 -0.00010 0.00008 -0.00002 1.95488 A9 1.99776 0.00002 0.00020 -0.00025 -0.00005 1.99771 A10 2.15961 -0.00003 -0.00001 -0.00001 -0.00002 2.15959 A11 2.12581 0.00001 -0.00018 0.00026 0.00008 2.12589 A12 1.92610 -0.00001 0.00005 -0.00009 -0.00004 1.92606 A13 2.21219 -0.00001 0.00023 -0.00015 0.00008 2.21227 A14 2.14489 0.00002 -0.00028 0.00024 -0.00004 2.14485 A15 1.93106 -0.00005 -0.00014 0.00012 -0.00003 1.93103 A16 1.88948 0.00002 0.00026 -0.00015 0.00011 1.88959 A17 1.90223 -0.00000 0.00001 -0.00014 -0.00013 1.90210 A18 1.96126 0.00001 0.00029 -0.00020 0.00009 1.96135 A19 1.87379 0.00004 -0.00034 0.00038 0.00004 1.87383 A20 1.90528 -0.00001 -0.00009 -0.00001 -0.00009 1.90519 A21 1.97098 -0.00000 -0.00006 0.00006 -0.00000 1.97098 A22 2.00567 -0.00000 -0.00019 -0.00001 -0.00020 2.00548 A23 2.00653 0.00001 0.00015 -0.00016 -0.00001 2.00652 A24 2.12663 0.00001 -0.00011 0.00029 0.00018 2.12682 A25 2.10786 0.00001 0.00036 -0.00018 0.00019 2.10805 A26 2.03262 0.00002 -0.00002 -0.00021 -0.00023 2.03239 A27 2.15195 -0.00002 -0.00065 0.00025 -0.00040 2.15154 A28 1.94659 -0.00001 0.00004 -0.00001 0.00003 1.94662 A29 2.07975 0.00003 0.00034 0.00008 0.00042 2.08017 A30 2.10272 -0.00000 0.00027 -0.00006 0.00020 2.10292 A31 2.10034 0.00000 0.00025 -0.00012 0.00013 2.10047 A32 2.08268 0.00001 -0.00014 0.00014 0.00000 2.08268 A33 2.10006 -0.00001 -0.00011 -0.00001 -0.00013 2.09994 A34 2.10807 -0.00007 -0.00004 -0.00015 -0.00019 2.10789 A35 2.07227 0.00003 0.00025 -0.00003 0.00021 2.07248 A36 2.08656 0.00004 -0.00025 0.00021 -0.00005 2.08651 A37 2.03416 -0.00001 -0.00014 0.00011 -0.00003 2.03412 A38 2.06143 0.00004 0.00005 0.00012 0.00017 2.06160 A39 2.17264 -0.00003 0.00007 -0.00020 -0.00013 2.17251 A40 2.12906 -0.00002 0.00003 -0.00007 -0.00004 2.12903 A41 2.05376 0.00001 -0.00036 0.00026 -0.00010 2.05366 A42 2.11392 -0.00001 0.00020 -0.00018 0.00001 2.11393 A43 2.10783 -0.00001 0.00016 -0.00004 0.00012 2.10795 A44 2.18913 0.00001 0.00009 -0.00004 0.00006 2.18919 A45 2.02682 -0.00003 -0.00028 0.00005 -0.00023 2.02659 A46 2.14602 0.00000 0.00002 0.00012 0.00014 2.14616 A47 1.93050 -0.00002 -0.00007 -0.00016 -0.00023 1.93026 A48 1.94085 0.00001 0.00009 -0.00005 0.00004 1.94089 A49 1.98891 0.00000 -0.00000 -0.00000 -0.00001 1.98890 A50 2.19481 0.00003 -0.00008 0.00008 0.00001 2.19481 A51 2.09918 -0.00003 0.00008 -0.00007 0.00001 2.09918 A52 1.93378 0.00003 0.00003 0.00002 0.00005 1.93382 A53 2.10066 -0.00005 -0.00005 -0.00013 -0.00018 2.10048 A54 2.24873 0.00003 0.00002 0.00011 0.00013 2.24886 A55 1.99348 -0.00001 0.00006 -0.00007 -0.00001 1.99347 A56 2.07771 -0.00000 0.00003 -0.00002 0.00001 2.07773 A57 2.21199 0.00002 -0.00009 0.00010 0.00000 2.21199 A58 2.12017 0.00002 -0.00009 0.00009 0.00001 2.12018 A59 2.08864 -0.00000 0.00003 -0.00002 0.00001 2.08865 A60 2.07437 -0.00001 0.00006 -0.00007 -0.00002 2.07435 A61 2.10872 0.00001 -0.00004 0.00005 0.00001 2.10873 A62 2.10154 -0.00000 0.00013 -0.00009 0.00004 2.10158 A63 2.07293 -0.00001 -0.00009 0.00005 -0.00005 2.07288 A64 2.09030 0.00000 -0.00014 0.00010 -0.00004 2.09026 A65 2.09881 -0.00000 -0.00009 0.00004 -0.00004 2.09877 A66 2.09407 0.00000 0.00023 -0.00015 0.00008 2.09415 A67 2.09399 -0.00001 0.00028 -0.00021 0.00006 2.09405 A68 2.09384 0.00002 -0.00014 0.00013 -0.00001 2.09383 A69 2.09536 -0.00000 -0.00014 0.00008 -0.00006 2.09530 A70 2.09025 -0.00001 -0.00021 0.00012 -0.00009 2.09016 A71 2.09361 0.00001 0.00023 -0.00014 0.00009 2.09370 A72 2.09933 0.00000 -0.00002 0.00002 -0.00000 2.09933 A73 2.10874 0.00002 0.00006 0.00002 0.00007 2.10881 A74 2.07638 -0.00000 0.00010 -0.00006 0.00004 2.07643 A75 2.09806 -0.00002 -0.00016 0.00004 -0.00012 2.09795 A76 3.14154 -0.00000 0.00063 -0.00034 0.00030 3.14184 A77 3.14232 -0.00003 -0.00011 -0.00028 -0.00039 3.14193 D1 0.00903 0.00001 0.00055 -0.00034 0.00021 0.00924 D2 3.12459 0.00001 0.00036 -0.00003 0.00034 3.12493 D3 -0.00779 -0.00001 -0.00051 0.00030 -0.00021 -0.00800 D4 3.13847 -0.00000 -0.00015 0.00024 0.00009 3.13856 D5 -0.81727 0.00002 0.00154 -0.00019 0.00135 -0.81592 D6 1.72947 0.00004 0.00097 0.00041 0.00139 1.73085 D7 2.95146 0.00001 0.00079 0.00024 0.00103 2.95249 D8 -0.00851 0.00003 0.00012 0.00044 0.00056 -0.00795 D9 3.13405 -0.00000 -0.00015 0.00002 -0.00012 3.13393 D10 0.00740 -0.00001 0.00005 -0.00012 -0.00006 0.00734 D11 -3.13131 -0.00002 -0.00056 0.00014 -0.00041 -3.13172 D12 -0.00098 0.00003 0.00027 0.00045 0.00072 -0.00027 D13 3.12924 0.00000 0.00021 -0.00044 -0.00023 3.12901 D14 0.00599 -0.00004 -0.00024 -0.00055 -0.00080 0.00519 D15 -3.13655 -0.00000 0.00002 -0.00015 -0.00013 -3.13668 D16 -0.00429 -0.00001 -0.00021 -0.00021 -0.00042 -0.00471 D17 3.13455 -0.00001 0.00037 -0.00046 -0.00009 3.13446 D18 -3.13291 0.00002 -0.00014 0.00079 0.00065 -3.13226 D19 0.00593 0.00003 0.00044 0.00054 0.00099 0.00692 D20 -0.86776 -0.00000 -0.00173 0.00008 -0.00164 -0.86940 D21 -3.02400 0.00001 -0.00216 0.00036 -0.00181 -3.02581 D22 1.18873 0.00002 -0.00221 0.00053 -0.00168 1.18705 D23 2.25969 -0.00004 -0.00180 -0.00101 -0.00281 2.25687 D24 0.10344 -0.00003 -0.00224 -0.00074 -0.00298 0.10047 D25 -1.96700 -0.00002 -0.00229 -0.00057 -0.00285 -1.96986 D26 -0.00761 -0.00001 -0.00043 0.00027 -0.00016 -0.00777 D27 -3.12474 -0.00001 -0.00025 -0.00002 -0.00027 -3.12502 D28 0.00139 -0.00000 0.00002 -0.00003 -0.00001 0.00139 D29 -3.14015 0.00000 0.00013 -0.00010 0.00003 -3.14012 D30 1.15062 -0.00000 -0.00044 0.00036 -0.00007 1.15055 D31 -1.34960 -0.00001 0.00020 -0.00017 0.00004 -1.34956 D32 -2.65866 0.00002 0.00026 -0.00008 0.00018 -2.65848 D33 -3.01830 -0.00001 -0.00001 0.00012 0.00011 -3.01819 D34 0.76466 -0.00002 0.00063 -0.00041 0.00022 0.76488 D35 -0.54439 0.00001 0.00069 -0.00033 0.00036 -0.54403 D36 -0.92319 0.00000 -0.00017 0.00024 0.00007 -0.92312 D37 2.85977 -0.00000 0.00047 -0.00029 0.00018 2.85996 D38 1.55071 0.00002 0.00053 -0.00021 0.00033 1.55104 D39 -0.03653 -0.00001 -0.00023 -0.00041 -0.00065 -0.03718 D40 -2.56420 0.00001 0.00089 -0.00045 0.00043 -2.56377 D41 2.45205 -0.00001 -0.00084 0.00015 -0.00069 2.45136 D42 -0.07562 0.00001 0.00028 0.00012 0.00039 -0.07522 D43 0.09845 0.00003 0.00041 0.00023 0.00064 0.09909 D44 2.67266 0.00002 0.00023 0.00014 0.00037 2.67303 D45 -2.36285 0.00001 -0.00023 0.00061 0.00038 -2.36247 D46 0.21136 0.00000 -0.00041 0.00052 0.00011 0.21147 D47 -2.85701 0.00002 0.00174 -0.00008 0.00166 -2.85534 D48 0.29986 0.00001 0.00145 -0.00024 0.00121 0.30106 D49 -0.25949 -0.00001 0.00051 0.00006 0.00057 -0.25892 D50 2.89737 -0.00002 0.00022 -0.00011 0.00011 2.89748 D51 2.31700 0.00000 0.00165 0.00004 0.00169 2.31869 D52 -0.80932 -0.00000 0.00136 -0.00013 0.00123 -0.80809 D53 0.03663 -0.00000 -0.00205 -0.00015 -0.00219 0.03444 D54 3.04683 -0.00001 -0.00209 0.00018 -0.00190 3.04493 D55 -2.51729 0.00001 -0.00098 -0.00012 -0.00109 -2.51838 D56 0.49291 0.00000 -0.00102 0.00021 -0.00080 0.49211 D57 1.19783 -0.00002 -0.00216 -0.00015 -0.00231 1.19552 D58 -2.07515 -0.00002 -0.00220 0.00018 -0.00202 -2.07717 D59 -0.21248 -0.00001 -0.00039 -0.00032 -0.00072 -0.21320 D60 -2.56475 -0.00000 -0.00047 -0.00017 -0.00065 -2.56539 D61 2.31284 0.00000 0.00078 -0.00032 0.00046 2.31330 D62 -0.03942 0.00001 0.00070 -0.00017 0.00053 -0.03889 D63 3.13358 -0.00000 -0.00017 -0.00012 -0.00029 3.13329 D64 -0.20337 0.00000 -0.00041 0.00004 -0.00037 -0.20374 D65 -0.02344 0.00001 0.00013 0.00005 0.00018 -0.02326 D66 2.92280 0.00001 -0.00012 0.00021 0.00009 2.92289 D67 -2.84796 -0.00001 0.00045 -0.00024 0.00020 -2.84776 D68 0.47018 -0.00000 0.00056 -0.00036 0.00020 0.47037 D69 0.48498 0.00000 0.00072 -0.00038 0.00033 0.48531 D70 -2.48007 0.00001 0.00082 -0.00050 0.00032 -2.47975 D71 -0.25778 0.00001 -0.00130 0.00073 -0.00057 -0.25835 D72 2.69476 0.00001 -0.00142 0.00090 -0.00053 2.69423 D73 2.76473 -0.00000 0.00138 -0.00025 0.00113 2.76586 D74 -0.24092 -0.00000 0.00147 -0.00063 0.00084 -0.24007 D75 -0.08932 -0.00002 0.00007 -0.00024 -0.00017 -0.08949 D76 3.02473 -0.00002 -0.00013 0.00009 -0.00004 3.02469 D77 1.24799 0.00002 0.00032 0.00002 0.00034 1.24833 D78 -1.92115 0.00002 0.00013 0.00035 0.00047 -1.92068 D79 -2.68694 -0.00000 0.00034 -0.00018 0.00017 -2.68677 D80 0.42711 -0.00000 0.00015 0.00015 0.00030 0.42741 D81 0.00543 0.00001 0.00039 -0.00022 0.00017 0.00559 D82 -3.13621 0.00001 0.00027 -0.00014 0.00013 -3.13609 D83 -3.14133 -0.00000 -0.00000 -0.00016 -0.00016 -3.14150 D84 0.00021 -0.00001 -0.00012 -0.00008 -0.00020 0.00001 D85 -3.12765 -0.00001 -0.00118 -0.00036 -0.00155 -3.12919 D86 0.01393 -0.00001 -0.00120 -0.00030 -0.00149 0.01243 D87 0.01400 -0.00001 -0.00106 -0.00045 -0.00150 0.01249 D88 -3.12761 -0.00001 -0.00107 -0.00038 -0.00145 -3.12907 D89 -3.14069 0.00000 -0.00004 0.00002 -0.00002 -3.14072 D90 0.00196 -0.00000 -0.00013 0.00001 -0.00012 0.00184 D91 0.00092 -0.00000 -0.00003 -0.00005 -0.00008 0.00084 D92 -3.13962 -0.00000 -0.00011 -0.00006 -0.00017 -3.13979 D93 3.14115 -0.00000 0.00003 -0.00004 -0.00000 3.14114 D94 -0.00051 0.00000 0.00001 0.00001 0.00002 -0.00049 D95 -0.00047 0.00000 0.00002 0.00003 0.00005 -0.00042 D96 3.14106 0.00000 -0.00001 0.00008 0.00007 3.14113 D97 -0.00067 0.00000 0.00002 0.00003 0.00005 -0.00062 D98 3.14150 0.00000 -0.00002 0.00003 0.00001 3.14150 D99 3.13988 0.00000 0.00010 0.00004 0.00014 3.14002 D100 -0.00114 0.00000 0.00006 0.00004 0.00010 -0.00104 D101 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D102 -3.14121 0.00000 -0.00003 0.00000 -0.00003 -3.14124 D103 3.14098 0.00000 0.00004 0.00001 0.00005 3.14103 D104 -0.00019 0.00000 0.00001 0.00000 0.00001 -0.00018 D105 0.00049 -0.00000 -0.00001 -0.00003 -0.00004 0.00045 D106 -3.14140 -0.00000 0.00001 -0.00003 -0.00001 -3.14141 D107 -3.14153 -0.00000 0.00002 -0.00002 0.00000 -3.14153 D108 -0.00023 -0.00000 0.00004 -0.00002 0.00003 -0.00020 D109 -0.00023 0.00000 -0.00000 0.00001 0.00001 -0.00022 D110 3.14143 -0.00000 0.00003 -0.00004 -0.00001 3.14141 D111 -3.14153 -0.00000 -0.00002 0.00001 -0.00002 -3.14154 D112 0.00013 -0.00000 0.00000 -0.00004 -0.00004 0.00009 Item Value Threshold Converged? Maximum Force 0.000210 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.008565 0.000006 NO RMS Displacement 0.001480 0.000004 NO Predicted change in Energy=-6.797773D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731758 5.276084 7.318001 2 9 0 -1.125095 7.887131 3.778796 3 9 0 3.836999 9.716092 3.957002 4 8 0 3.137284 5.676691 4.876642 5 1 0 3.371767 5.430189 3.955984 6 7 0 5.322565 7.403195 0.968659 7 7 0 4.490600 6.002249 2.516713 8 7 0 4.996153 7.111307 3.108709 9 7 0 2.017707 7.546772 8.471611 10 7 0 -0.452958 9.375223 15.435163 11 6 0 4.706875 6.227334 1.235177 12 6 0 5.482612 7.932423 2.168592 13 6 0 4.934116 7.257328 4.553696 14 6 0 3.530190 6.986224 5.058537 15 6 0 2.382765 8.044763 4.920644 16 6 0 1.044782 7.523478 4.568151 17 6 0 0.091372 8.353426 4.110818 18 6 0 0.287086 9.783662 4.201700 19 6 0 1.563419 10.219566 4.187170 20 6 0 2.593154 9.396178 4.384951 21 6 0 3.041146 7.614043 6.291468 22 6 0 2.290874 6.927347 7.362879 23 6 0 1.088601 5.482065 8.894397 24 6 0 1.333069 6.743131 9.356777 25 6 0 0.942197 7.293032 10.667972 26 6 0 0.258639 6.517502 11.611248 27 6 0 -0.102414 7.047545 12.836888 28 6 0 0.218496 8.374308 13.141207 29 6 0 0.901572 9.159176 12.208285 30 6 0 1.257433 8.618418 10.984758 31 6 0 -0.153206 8.927981 14.410320 32 1 0 4.410146 5.519404 0.474623 33 1 0 5.932928 8.886467 2.399228 34 1 0 0.836478 6.469998 4.695023 35 1 0 -0.573598 10.405024 4.443120 36 1 0 3.649586 8.417891 6.691774 37 1 0 0.576886 4.668143 9.385361 38 1 0 0.003189 5.487286 11.392943 39 1 0 -0.631662 6.438661 13.560476 40 1 0 1.150253 10.187318 12.444541 41 1 0 1.786527 9.219915 10.256703 42 1 0 5.280161 8.253373 4.810050 43 1 0 5.594551 6.518655 5.014244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.244535 0.000000 3 F 5.953320 5.291430 0.000000 4 O 2.845387 4.925362 4.201439 0.000000 5 H 3.743866 5.127351 4.311079 0.981506 0.000000 6 N 7.598199 7.050062 4.060368 4.798811 4.077067 7 N 5.584880 6.056540 4.036614 2.739838 1.910639 8 N 5.634045 6.206497 2.974583 2.939235 2.486497 9 N 2.562929 5.658229 5.328927 4.204100 5.167619 10 N 9.352232 11.770177 12.258389 11.749525 12.726482 11 C 6.837905 6.575470 4.509595 4.003385 3.133808 12 C 6.902279 6.801221 3.014618 4.233488 3.729828 13 C 4.671382 6.140941 2.757758 2.414810 2.477222 14 C 3.356206 4.911319 2.959677 1.379253 1.913626 15 C 3.719773 3.692390 2.415935 2.485759 2.957142 16 C 3.617236 2.337454 3.602434 2.807910 3.189274 17 C 4.737818 1.344419 3.988764 4.126618 4.396621 18 C 5.667157 2.402069 3.558978 5.044441 5.341194 19 C 5.853927 3.582615 2.340007 4.856968 5.124618 20 C 5.130298 4.058328 1.353749 3.791097 4.064397 21 C 2.869550 4.872952 3.240636 2.400897 3.214500 22 C 1.743930 5.043380 4.665576 2.908939 3.875144 23 C 1.714965 6.070763 7.061059 4.514128 5.440906 24 C 2.543185 6.202030 6.653250 4.946120 5.920192 25 C 3.989209 7.217160 7.699884 6.400818 7.377247 26 C 4.705653 8.070805 9.034551 7.372142 8.335279 27 C 6.079504 9.154223 10.074348 8.702896 9.672446 28 C 6.767472 9.470866 9.962107 9.170578 10.147870 29 C 6.299404 8.762521 8.775567 8.418973 9.386569 30 C 4.984103 7.624769 7.566267 7.035388 8.002429 31 C 8.196977 10.726474 11.216716 10.596662 11.573812 32 H 7.352876 6.867502 5.483397 4.585050 3.634016 33 H 7.408037 7.260687 2.740047 4.925024 4.574811 34 H 3.017776 2.587567 4.481621 2.440498 2.838146 35 H 6.315507 2.661816 4.490468 6.026253 6.368060 36 H 3.733788 5.618249 3.033056 3.327361 4.060553 37 H 2.444851 6.685221 8.097975 5.282174 6.153877 38 H 4.431446 8.062724 9.374120 7.233299 8.164492 39 H 6.775384 9.900646 11.087705 9.497080 10.454220 40 H 7.123186 9.250038 8.915098 9.031453 9.981031 41 H 4.918615 7.226143 6.643558 6.582101 7.521574 42 H 5.267374 6.498071 2.224850 3.351961 3.513085 43 H 4.666096 6.967977 3.798730 2.601153 2.691736 6 7 8 9 10 6 N 0.000000 7 N 2.247507 0.000000 8 N 2.184389 1.355010 0.000000 9 N 8.199816 6.630351 6.149918 0.000000 10 N 15.701124 14.237347 13.666001 7.611733 0.000000 11 C 1.353792 1.319005 2.091701 7.831891 15.432845 12 C 1.321188 2.197920 1.339662 7.202939 14.605292 13 C 3.608969 2.433357 1.453670 4.892778 12.325274 14 C 4.484815 2.889890 2.442647 3.775035 11.368692 15 C 4.967114 3.793906 3.314249 3.604251 10.971169 16 C 5.591979 4.289079 4.232398 4.022950 11.124933 17 C 6.175879 5.236642 5.157903 4.835077 11.383372 18 C 6.440125 5.899813 5.523714 5.121608 11.265220 19 C 5.694027 5.398573 4.754789 5.070171 11.458448 20 C 4.805488 4.313858 3.553004 4.522414 11.462392 21 C 5.794965 4.352881 3.768919 2.409352 9.945737 22 C 7.092505 5.401844 5.044833 1.299074 8.870315 23 C 9.188826 7.247003 7.169211 2.303260 7.766254 24 C 9.311943 7.570032 7.252041 1.377711 6.860362 25 C 10.643140 8.983335 8.579630 2.458680 5.385915 26 C 11.819158 10.044180 9.751401 3.743132 4.826517 27 C 13.054184 11.344356 10.983484 4.878502 3.505995 28 C 13.235010 11.694332 11.183568 5.072189 2.591315 29 C 12.204829 10.806197 10.186347 4.219993 3.506304 30 C 10.877697 9.434272 8.847687 2.835904 4.827452 31 C 14.594084 13.098959 12.551599 6.472162 1.157661 32 H 2.150639 2.099939 3.133045 8.589866 16.196755 33 H 2.149225 3.226891 2.128873 7.348304 14.524256 34 H 5.906066 4.279771 4.497841 4.100897 11.200606 35 H 7.473125 6.981517 6.606917 5.577921 11.040835 36 H 6.048348 4.896301 4.044597 2.567040 9.705369 37 H 10.042054 8.017189 8.055764 3.346253 7.734163 38 H 11.858843 9.959393 9.807940 4.102920 5.627048 39 H 13.961984 12.181655 11.889667 5.843254 3.488521 40 H 12.524192 11.279827 10.555120 4.848622 3.489069 41 H 10.103059 8.807545 8.114293 2.457521 5.644099 42 H 3.934576 3.309133 2.068704 4.954787 12.125190 43 H 4.150078 2.779036 2.083358 5.079786 12.382564 11 12 13 14 15 11 C 0.000000 12 C 2.092932 0.000000 13 C 3.482111 2.538763 0.000000 14 C 4.071681 3.613727 1.516367 0.000000 15 C 4.720933 4.146741 2.695199 1.567196 0.000000 16 C 5.118558 5.061566 3.898457 2.589667 1.478576 17 C 5.838874 5.745864 4.984951 3.820063 2.449811 18 C 6.401739 5.878273 5.301052 4.367786 2.816473 19 C 5.876521 4.966463 4.502310 3.883551 2.437023 20 C 4.942719 3.924767 3.175415 2.672009 1.468861 21 C 5.501245 4.802106 2.594308 1.467460 1.580551 22 C 6.623882 6.178833 3.871321 2.617129 2.687298 23 C 8.503588 8.399289 6.064754 4.789330 4.902346 24 C 8.809598 8.384696 6.025075 4.833354 4.740821 25 C 10.212059 9.657310 7.302128 6.185273 5.972614 26 C 11.293089 10.883733 8.498028 7.338990 7.183913 27 C 12.585774 12.074272 9.696490 8.585005 8.356881 28 C 12.903821 12.178031 9.860531 8.844413 8.507074 29 C 11.978529 11.103436 8.858396 7.921506 7.519678 30 C 10.614625 9.800383 7.531874 6.553593 6.194265 31 C 14.300290 13.513456 11.217173 10.236879 9.862311 32 H 1.080581 3.137257 4.464724 4.892663 5.500438 33 H 3.151065 1.079896 2.879835 4.056599 4.435049 34 H 5.197057 5.487085 4.174985 2.766716 2.218511 35 H 7.458378 6.925671 6.344693 5.376617 3.812997 36 H 5.974183 4.904573 2.751055 2.175176 2.209290 37 H 9.268948 9.316835 7.002451 5.728605 5.881875 38 H 11.218403 11.004155 8.615242 7.403463 7.354844 39 H 13.433452 13.015017 10.619331 9.481762 9.290480 40 H 12.408903 11.377566 9.228646 8.394293 7.919511 41 H 9.943436 8.985334 6.803188 5.920361 5.496363 42 H 4.148881 2.668575 1.085159 2.174813 2.907001 43 H 3.892838 3.179466 1.092665 2.117113 3.557153 16 17 18 19 20 16 C 0.000000 17 C 1.344231 0.000000 18 C 2.411808 1.446422 0.000000 19 C 2.771826 2.378073 1.348795 0.000000 20 C 2.436806 2.724223 2.345564 1.333207 0.000000 21 C 2.638843 3.742070 4.081571 3.660669 2.647925 22 C 3.117471 4.177010 4.708158 4.631741 3.880020 23 C 4.783900 5.667611 6.416197 6.695324 6.157846 24 C 4.860349 5.626273 6.075667 6.234060 5.774559 25 C 6.105035 6.696612 6.960251 7.138019 6.828268 26 C 7.157879 7.723668 8.097531 8.397896 8.121336 27 C 8.361494 8.825371 9.066671 9.362389 9.177004 28 C 8.654707 9.031308 9.050181 9.240594 9.129909 29 C 7.814581 8.177691 8.054377 8.117928 8.007633 30 C 6.512830 6.977174 6.950485 6.990315 6.778385 31 C 10.013796 10.318415 10.253877 10.446425 10.405274 32 H 5.665594 6.317073 7.005328 6.631620 5.798405 33 H 5.518690 6.110438 5.994113 4.905762 3.918800 34 H 1.081345 2.108027 3.394933 3.853001 3.427037 35 H 3.307279 2.182124 1.088647 2.160265 3.324075 36 H 3.477752 4.396178 4.401387 3.724402 2.719288 37 H 5.619375 6.452738 7.288543 7.668946 7.171035 38 H 7.197832 7.826358 8.381732 8.760820 8.432041 39 H 9.211363 9.668771 9.980973 10.342750 10.165461 40 H 8.315329 8.598565 8.297737 8.267764 8.225865 41 H 5.982284 6.433993 6.263322 6.155348 5.929519 42 H 4.304614 5.236647 5.257630 4.250656 2.950716 43 H 4.680713 5.870907 6.284082 5.534512 4.205299 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890117 2.424841 0.000000 24 C 3.615541 2.219675 1.365228 0.000000 25 C 4.864404 3.588356 2.539016 1.474586 0.000000 26 C 6.102853 4.727218 3.023614 2.507578 1.399453 27 C 7.283228 5.975537 4.405959 3.776830 2.419849 28 C 7.447434 6.306942 5.211290 4.269065 2.794600 29 C 6.478730 5.512639 4.953583 3.762255 2.420064 30 C 5.120290 4.128647 3.772907 2.484501 1.398705 31 C 8.823043 7.722856 6.621316 5.702708 4.228255 32 H 6.332248 7.343139 9.051335 9.479377 10.912231 33 H 5.013082 6.460692 8.788896 8.611625 9.788695 34 H 2.952632 3.072766 4.321380 4.696079 6.030314 35 H 4.926697 5.368839 6.841952 6.417855 7.122564 36 H 1.084719 2.125606 4.475407 3.908109 4.940183 37 H 4.931843 3.483129 1.079521 2.208665 2.944246 38 H 6.306927 4.852700 2.724129 2.737097 2.160565 39 H 8.228579 6.869515 5.064254 4.650156 3.401993 40 H 6.932354 6.144243 5.894635 4.629269 3.402407 41 H 4.458250 3.726185 4.039122 2.673939 2.143575 42 H 2.759806 4.148628 6.475432 6.207503 7.352240 43 H 3.057949 4.073990 6.036034 6.088367 7.362656 26 27 28 29 30 26 C 0.000000 27 C 1.383292 0.000000 28 C 2.406266 1.398533 0.000000 29 C 2.783570 2.421181 1.397481 0.000000 30 C 2.409135 2.783382 2.406087 1.384224 0.000000 31 C 3.716831 2.452410 1.433655 2.452543 3.717554 32 H 11.927096 13.248547 13.644147 12.776419 11.402036 33 H 11.075688 12.196382 12.178142 11.027535 9.779746 34 H 6.940484 8.216145 8.680226 7.980290 6.659855 35 H 8.196798 9.052625 8.967047 8.001628 7.024077 36 H 6.269866 7.329241 7.305440 6.207494 4.918568 37 H 2.911354 4.246885 5.288712 5.314480 4.315772 38 H 1.083631 2.128505 3.381964 3.867125 3.397607 39 H 2.144374 1.083708 2.155292 3.403002 3.867085 40 H 3.867416 3.403129 2.154186 1.083852 2.145670 41 H 3.387074 3.865830 3.390300 2.143713 1.082498 42 H 8.630483 9.739418 9.749013 8.644444 7.378524 43 H 8.484835 9.691692 9.919322 8.986136 7.672459 31 32 33 34 35 31 C 0.000000 32 H 15.054775 0.000000 33 H 13.465106 4.166543 0.000000 34 H 10.070162 5.611284 6.089647 0.000000 35 H 10.084814 8.028447 6.987016 4.187625 0.000000 36 H 8.619592 6.901641 4.884585 3.961676 5.180775 37 H 6.627931 9.737545 9.761531 5.031236 7.659057 38 H 4.579018 11.774210 11.296157 6.820720 8.533280 39 H 2.673550 14.053626 13.177976 8.986249 9.942916 40 H 2.673803 13.255009 11.201540 8.600695 8.187906 41 H 4.593509 10.782684 8.890655 6.276697 6.385329 42 H 11.051777 5.198792 2.576621 4.789570 6.247459 43 H 11.275097 4.796820 3.543916 4.769018 7.312737 36 37 38 39 40 36 H 0.000000 37 H 5.545944 0.000000 38 H 6.632168 2.242880 0.000000 39 H 8.332196 4.693283 2.450785 0.000000 40 H 6.517044 6.336294 4.950951 4.298018 0.000000 41 H 4.101579 4.789687 4.289972 4.949538 2.475347 42 H 2.495341 7.477175 8.878748 10.715073 8.892791 43 H 3.194385 6.907099 8.544873 10.574034 9.403201 41 42 43 41 H 0.000000 42 H 6.542608 0.000000 43 H 7.020060 1.774763 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203348 0.0637802 0.0616290 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4619681176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.001124 -0.000571 0.000361 Rot= 1.000000 0.000010 0.000001 -0.000034 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3195. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2865 929. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3195. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2743 1228. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936451 A.U. after 8 cycles NFock= 8 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 0.000000877 0.000016916 -0.000009440 2 9 -0.000112710 -0.000056938 -0.000018825 3 9 -0.000105623 -0.000007820 0.000028830 4 8 -0.000020193 0.000069957 -0.000018078 5 1 0.000019179 -0.000038983 -0.000004513 6 7 0.000013185 -0.000015557 -0.000116752 7 7 0.000003729 -0.000031084 0.000082927 8 7 0.000065815 -0.000074102 -0.000100415 9 7 -0.000022314 -0.000011279 0.000030764 10 7 0.000078222 -0.000141764 -0.000300601 11 6 -0.000005768 0.000088634 0.000056183 12 6 -0.000058710 -0.000005994 0.000141689 13 6 -0.000129101 0.000019199 0.000022702 14 6 0.000137080 -0.000067927 -0.000047549 15 6 -0.000064785 0.000051953 0.000091278 16 6 -0.000037952 -0.000027827 -0.000024182 17 6 0.000184887 0.000113161 0.000049503 18 6 -0.000043294 -0.000076364 -0.000036686 19 6 -0.000039496 0.000070517 0.000026869 20 6 0.000163182 -0.000014574 -0.000048129 21 6 -0.000046474 -0.000007628 -0.000025887 22 6 0.000004515 -0.000058907 0.000001521 23 6 0.000010720 0.000039357 0.000010822 24 6 0.000013320 0.000027300 -0.000016449 25 6 0.000008891 0.000038562 0.000008944 26 6 0.000010686 0.000025800 -0.000020870 27 6 0.000013123 0.000036210 -0.000003931 28 6 -0.000016481 -0.000029856 0.000001116 29 6 -0.000018354 -0.000000938 0.000037094 30 6 -0.000004719 -0.000086230 -0.000034568 31 6 -0.000073238 0.000164270 0.000314925 32 1 0.000006241 0.000006492 -0.000010584 33 1 0.000017038 -0.000000202 -0.000027683 34 1 -0.000006753 -0.000004092 -0.000006298 35 1 0.000015612 0.000019129 -0.000006596 36 1 0.000005137 0.000020985 -0.000003275 37 1 0.000002866 -0.000023005 -0.000012732 38 1 -0.000007084 -0.000014185 -0.000007407 39 1 -0.000003504 0.000000600 0.000005102 40 1 -0.000001512 -0.000002213 0.000002653 41 1 0.000005678 0.000009783 -0.000008256 42 1 0.000008617 -0.000002516 -0.000004605 43 1 0.000029463 -0.000018840 0.000001385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314925 RMS 0.000065225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341037 RMS 0.000031201 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -7.13D-07 DEPred=-6.80D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.46D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00503 0.01064 0.01081 0.01153 Eigenvalues --- 0.01446 0.01511 0.01646 0.01683 0.01761 Eigenvalues --- 0.01803 0.01847 0.01929 0.02051 0.02113 Eigenvalues --- 0.02118 0.02140 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02240 0.02308 Eigenvalues --- 0.02395 0.02422 0.02498 0.02510 0.02522 Eigenvalues --- 0.02563 0.02667 0.02902 0.03162 0.03447 Eigenvalues --- 0.04568 0.04681 0.05509 0.05806 0.06564 Eigenvalues --- 0.08633 0.09024 0.09242 0.11001 0.12733 Eigenvalues --- 0.13001 0.15599 0.15849 0.15981 0.15997 Eigenvalues --- 0.16000 0.16000 0.16006 0.16065 0.16211 Eigenvalues --- 0.16571 0.17784 0.17931 0.20308 0.20987 Eigenvalues --- 0.22018 0.22790 0.23019 0.23250 0.23355 Eigenvalues --- 0.23982 0.24095 0.24215 0.24626 0.24729 Eigenvalues --- 0.24983 0.25001 0.25134 0.25959 0.26796 Eigenvalues --- 0.29376 0.30357 0.30620 0.31014 0.32003 Eigenvalues --- 0.33244 0.33475 0.34445 0.34656 0.34995 Eigenvalues --- 0.35205 0.35262 0.35379 0.35384 0.35463 Eigenvalues --- 0.35475 0.35497 0.35667 0.35804 0.35866 Eigenvalues --- 0.35949 0.36081 0.36173 0.40382 0.42125 Eigenvalues --- 0.42702 0.42842 0.44079 0.45999 0.46449 Eigenvalues --- 0.46575 0.47183 0.48135 0.48934 0.49452 Eigenvalues --- 0.49931 0.50700 0.51984 0.52181 0.53199 Eigenvalues --- 0.54735 0.55625 0.56325 0.58665 0.61340 Eigenvalues --- 0.63781 0.64959 1.62223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.40420490D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66929 -0.22959 -0.22750 -0.31402 -0.04258 RFO-DIIS coefs: 0.13205 0.04039 0.03800 -0.02479 -0.04124 Iteration 1 RMS(Cart)= 0.00185918 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29555 -0.00003 0.00006 -0.00014 -0.00009 3.29546 R2 3.24081 0.00001 -0.00008 0.00005 -0.00003 3.24078 R3 2.54058 0.00013 0.00030 0.00001 0.00031 2.54089 R4 2.55821 -0.00011 -0.00020 0.00000 -0.00019 2.55802 R5 1.85478 0.00002 -0.00029 0.00019 -0.00010 1.85468 R6 2.60641 -0.00003 0.00004 -0.00011 -0.00007 2.60634 R7 2.55830 -0.00002 0.00021 -0.00013 0.00008 2.55838 R8 2.49668 0.00004 0.00038 -0.00017 0.00021 2.49689 R9 2.56060 -0.00006 -0.00007 -0.00004 -0.00010 2.56049 R10 2.49256 0.00002 -0.00007 0.00006 -0.00000 2.49255 R11 2.53159 -0.00004 -0.00033 0.00014 -0.00018 2.53141 R12 2.74704 -0.00002 -0.00007 0.00002 -0.00006 2.74698 R13 2.45489 0.00001 0.00008 -0.00005 0.00003 2.45493 R14 2.60350 -0.00005 -0.00006 0.00002 -0.00004 2.60346 R15 2.18766 -0.00034 0.00017 -0.00027 -0.00009 2.18757 R16 2.04200 0.00000 0.00003 -0.00002 0.00001 2.04201 R17 2.04071 0.00000 0.00001 -0.00001 -0.00000 2.04071 R18 2.86552 -0.00007 -0.00027 0.00000 -0.00027 2.86525 R19 2.05065 -0.00000 -0.00005 0.00002 -0.00003 2.05062 R20 2.06484 0.00003 0.00006 0.00001 0.00007 2.06491 R21 2.96157 0.00007 0.00072 0.00007 0.00078 2.96235 R22 2.77310 0.00002 -0.00007 -0.00002 -0.00010 2.77300 R23 2.79410 0.00001 -0.00029 0.00008 -0.00021 2.79389 R24 2.77575 0.00003 0.00004 -0.00003 0.00002 2.77577 R25 2.98681 -0.00002 -0.00033 -0.00001 -0.00035 2.98646 R26 2.54023 -0.00003 -0.00008 0.00006 -0.00002 2.54020 R27 2.04345 0.00001 0.00004 -0.00001 0.00002 2.04347 R28 2.73334 -0.00004 -0.00015 -0.00011 -0.00026 2.73308 R29 2.54885 0.00001 0.00016 0.00002 0.00018 2.54904 R30 2.05725 -0.00000 -0.00005 0.00004 -0.00001 2.05723 R31 2.51940 0.00006 0.00009 0.00009 0.00018 2.51957 R32 2.79167 -0.00000 0.00007 -0.00005 0.00001 2.79168 R33 2.04982 0.00002 0.00005 0.00000 0.00005 2.04987 R34 2.57991 0.00000 -0.00001 -0.00000 -0.00002 2.57989 R35 2.04000 0.00001 -0.00002 0.00004 0.00002 2.04002 R36 2.78656 -0.00000 0.00001 -0.00002 -0.00001 2.78655 R37 2.64458 -0.00002 -0.00002 -0.00001 -0.00003 2.64455 R38 2.64317 -0.00006 -0.00020 0.00006 -0.00014 2.64303 R39 2.61404 0.00002 0.00019 -0.00012 0.00007 2.61411 R40 2.04777 0.00002 -0.00004 0.00006 0.00002 2.04779 R41 2.64284 -0.00003 -0.00011 0.00005 -0.00006 2.64279 R42 2.04791 0.00000 -0.00006 0.00005 -0.00001 2.04790 R43 2.64086 -0.00002 -0.00000 -0.00001 -0.00001 2.64084 R44 2.70921 0.00002 -0.00005 0.00007 0.00002 2.70923 R45 2.61580 0.00004 0.00019 -0.00008 0.00011 2.61591 R46 2.04818 -0.00000 -0.00009 0.00006 -0.00003 2.04815 R47 2.04562 0.00001 0.00004 -0.00000 0.00004 2.04566 A1 1.55365 -0.00002 -0.00012 0.00011 -0.00001 1.55364 A2 1.86931 0.00005 0.00033 0.00001 0.00034 1.86965 A3 1.79693 -0.00006 -0.00003 -0.00016 -0.00019 1.79674 A4 1.79634 -0.00005 0.00015 -0.00033 -0.00017 1.79616 A5 1.90769 0.00005 0.00010 0.00011 0.00021 1.90790 A6 2.09506 -0.00002 -0.00008 -0.00008 -0.00016 2.09490 A7 2.28035 -0.00003 -0.00003 -0.00004 -0.00006 2.28028 A8 1.95488 0.00001 -0.00002 0.00002 0.00000 1.95488 A9 1.99771 0.00006 -0.00017 0.00035 0.00018 1.99789 A10 2.15959 -0.00004 0.00001 -0.00020 -0.00019 2.15940 A11 2.12589 -0.00002 0.00016 -0.00015 0.00001 2.12590 A12 1.92606 0.00001 -0.00005 0.00003 -0.00002 1.92605 A13 2.21227 -0.00003 0.00012 -0.00023 -0.00011 2.21215 A14 2.14485 0.00003 -0.00007 0.00020 0.00013 2.14498 A15 1.93103 -0.00002 -0.00010 -0.00003 -0.00013 1.93090 A16 1.88959 0.00001 0.00020 -0.00013 0.00007 1.88966 A17 1.90210 -0.00001 -0.00024 0.00011 -0.00013 1.90197 A18 1.96135 0.00001 0.00009 0.00005 0.00014 1.96148 A19 1.87383 0.00002 0.00012 -0.00001 0.00011 1.87394 A20 1.90519 -0.00001 -0.00009 0.00002 -0.00007 1.90512 A21 1.97098 -0.00001 -0.00008 0.00009 0.00001 1.97099 A22 2.00548 -0.00000 -0.00032 0.00007 -0.00026 2.00522 A23 2.00652 0.00001 0.00027 -0.00022 0.00005 2.00657 A24 2.12682 0.00002 0.00022 -0.00003 0.00018 2.12700 A25 2.10805 0.00001 0.00016 0.00004 0.00021 2.10826 A26 2.03239 -0.00000 -0.00032 -0.00008 -0.00040 2.03199 A27 2.15154 0.00001 -0.00041 0.00007 -0.00034 2.15121 A28 1.94662 -0.00000 0.00005 0.00008 0.00013 1.94675 A29 2.08017 0.00001 0.00048 -0.00006 0.00043 2.08060 A30 2.10292 -0.00000 0.00022 -0.00007 0.00016 2.10308 A31 2.10047 -0.00001 0.00008 -0.00006 0.00002 2.10049 A32 2.08268 0.00001 0.00006 0.00003 0.00009 2.08277 A33 2.09994 -0.00000 -0.00013 0.00003 -0.00010 2.09984 A34 2.10789 -0.00004 -0.00031 0.00003 -0.00028 2.10761 A35 2.07248 -0.00000 0.00025 -0.00014 0.00012 2.07260 A36 2.08651 0.00004 -0.00001 0.00015 0.00013 2.08665 A37 2.03412 0.00000 0.00011 0.00009 0.00020 2.03432 A38 2.06160 0.00002 0.00017 -0.00006 0.00012 2.06172 A39 2.17251 -0.00002 -0.00023 -0.00007 -0.00031 2.17220 A40 2.12903 -0.00002 -0.00035 0.00004 -0.00031 2.12872 A41 2.05366 0.00003 -0.00010 -0.00000 -0.00011 2.05355 A42 2.11393 -0.00002 -0.00012 -0.00001 -0.00013 2.11380 A43 2.10795 -0.00001 0.00031 -0.00001 0.00029 2.10824 A44 2.18919 -0.00001 0.00024 -0.00014 0.00009 2.18928 A45 2.02659 -0.00000 -0.00022 -0.00003 -0.00025 2.02635 A46 2.14616 -0.00001 0.00013 -0.00001 0.00012 2.14627 A47 1.93026 -0.00000 -0.00044 0.00013 -0.00031 1.92995 A48 1.94089 0.00000 -0.00002 0.00006 0.00003 1.94092 A49 1.98890 0.00001 0.00006 -0.00005 0.00001 1.98891 A50 2.19481 0.00002 0.00011 -0.00008 0.00003 2.19484 A51 2.09918 -0.00003 -0.00016 0.00012 -0.00004 2.09914 A52 1.93382 0.00001 0.00018 -0.00015 0.00003 1.93386 A53 2.10048 -0.00003 -0.00032 0.00010 -0.00022 2.10026 A54 2.24886 0.00002 0.00014 0.00005 0.00019 2.24906 A55 1.99347 -0.00001 -0.00009 0.00006 -0.00003 1.99343 A56 2.07773 -0.00001 -0.00002 0.00002 0.00000 2.07773 A57 2.21199 0.00002 0.00011 -0.00008 0.00003 2.21203 A58 2.12018 0.00001 0.00010 -0.00008 0.00001 2.12019 A59 2.08865 -0.00000 -0.00002 0.00003 0.00002 2.08867 A60 2.07435 -0.00001 -0.00008 0.00005 -0.00003 2.07433 A61 2.10873 0.00001 0.00005 -0.00003 0.00001 2.10874 A62 2.10158 -0.00001 0.00002 -0.00001 0.00001 2.10159 A63 2.07288 -0.00000 -0.00007 0.00004 -0.00003 2.07286 A64 2.09026 0.00001 -0.00003 0.00004 0.00001 2.09028 A65 2.09877 -0.00000 -0.00003 -0.00001 -0.00004 2.09873 A66 2.09415 -0.00001 0.00006 -0.00003 0.00003 2.09418 A67 2.09405 -0.00002 0.00003 -0.00005 -0.00002 2.09404 A68 2.09383 0.00002 0.00001 0.00003 0.00005 2.09388 A69 2.09530 -0.00000 -0.00005 0.00001 -0.00003 2.09527 A70 2.09016 0.00001 -0.00009 0.00006 -0.00003 2.09013 A71 2.09370 -0.00001 0.00008 -0.00004 0.00004 2.09374 A72 2.09933 -0.00000 0.00001 -0.00002 -0.00001 2.09932 A73 2.10881 0.00001 0.00012 -0.00007 0.00005 2.10886 A74 2.07643 -0.00000 0.00001 0.00004 0.00005 2.07648 A75 2.09795 -0.00001 -0.00013 0.00003 -0.00010 2.09784 A76 3.14184 -0.00003 0.00036 -0.00037 -0.00002 3.14182 A77 3.14193 -0.00001 -0.00012 -0.00003 -0.00015 3.14178 D1 0.00924 -0.00000 -0.00002 0.00010 0.00009 0.00933 D2 3.12493 -0.00000 0.00044 -0.00027 0.00017 3.12510 D3 -0.00800 0.00000 0.00001 -0.00008 -0.00007 -0.00807 D4 3.13856 0.00000 0.00015 0.00011 0.00026 3.13881 D5 -0.81592 0.00001 0.00143 0.00019 0.00162 -0.81431 D6 1.73085 0.00003 0.00123 0.00035 0.00159 1.73244 D7 2.95249 0.00000 0.00088 0.00029 0.00117 2.95366 D8 -0.00795 -0.00001 0.00013 -0.00044 -0.00031 -0.00826 D9 3.13393 0.00000 0.00003 -0.00002 0.00001 3.13394 D10 0.00734 0.00001 0.00000 0.00031 0.00031 0.00765 D11 -3.13172 0.00000 -0.00028 0.00034 0.00006 -3.13166 D12 -0.00027 -0.00001 0.00019 -0.00015 0.00003 -0.00023 D13 3.12901 -0.00003 -0.00070 -0.00064 -0.00134 3.12768 D14 0.00519 0.00001 -0.00020 0.00037 0.00017 0.00537 D15 -3.13668 -0.00000 -0.00010 -0.00004 -0.00014 -3.13681 D16 -0.00471 0.00000 -0.00012 -0.00011 -0.00023 -0.00494 D17 3.13446 0.00000 0.00014 -0.00013 0.00001 3.13447 D18 -3.13226 0.00002 0.00089 0.00045 0.00134 -3.13092 D19 0.00692 0.00002 0.00116 0.00042 0.00158 0.00850 D20 -0.86940 0.00000 -0.00150 0.00037 -0.00112 -0.87052 D21 -3.02581 0.00000 -0.00168 0.00043 -0.00125 -3.02706 D22 1.18705 0.00001 -0.00155 0.00041 -0.00114 1.18591 D23 2.25687 -0.00001 -0.00260 -0.00023 -0.00283 2.25405 D24 0.10047 -0.00002 -0.00278 -0.00018 -0.00296 0.09751 D25 -1.96986 -0.00001 -0.00265 -0.00019 -0.00285 -1.97270 D26 -0.00777 0.00000 0.00002 -0.00009 -0.00008 -0.00784 D27 -3.12502 -0.00000 -0.00041 0.00026 -0.00015 -3.12517 D28 0.00139 0.00000 -0.00001 0.00003 0.00002 0.00141 D29 -3.14012 -0.00000 0.00003 -0.00006 -0.00004 -3.14016 D30 1.15055 -0.00000 -0.00039 0.00028 -0.00011 1.15044 D31 -1.34956 -0.00001 0.00004 0.00006 0.00009 -1.34947 D32 -2.65848 0.00001 0.00022 0.00007 0.00029 -2.65818 D33 -3.01819 -0.00001 -0.00014 0.00012 -0.00002 -3.01822 D34 0.76488 -0.00002 0.00029 -0.00011 0.00018 0.76506 D35 -0.54403 0.00000 0.00047 -0.00009 0.00038 -0.54365 D36 -0.92312 0.00000 -0.00012 0.00017 0.00005 -0.92307 D37 2.85996 -0.00000 0.00031 -0.00006 0.00025 2.86021 D38 1.55104 0.00001 0.00049 -0.00004 0.00045 1.55149 D39 -0.03718 -0.00001 -0.00040 -0.00026 -0.00066 -0.03784 D40 -2.56377 -0.00000 0.00081 -0.00042 0.00039 -2.56337 D41 2.45136 -0.00000 -0.00075 -0.00002 -0.00077 2.45059 D42 -0.07522 0.00000 0.00047 -0.00019 0.00028 -0.07494 D43 0.09909 0.00002 0.00089 -0.00012 0.00077 0.09986 D44 2.67303 0.00001 0.00086 -0.00034 0.00052 2.67355 D45 -2.36247 0.00002 0.00039 -0.00002 0.00037 -2.36209 D46 0.21147 0.00001 0.00036 -0.00024 0.00012 0.21159 D47 -2.85534 0.00000 0.00196 -0.00000 0.00196 -2.85338 D48 0.30106 -0.00000 0.00142 0.00016 0.00159 0.30265 D49 -0.25892 -0.00000 0.00074 0.00015 0.00089 -0.25803 D50 2.89748 -0.00000 0.00021 0.00032 0.00052 2.89800 D51 2.31869 0.00000 0.00206 0.00007 0.00212 2.32081 D52 -0.80809 0.00000 0.00152 0.00023 0.00175 -0.80634 D53 0.03444 -0.00001 -0.00278 0.00016 -0.00262 0.03181 D54 3.04493 -0.00001 -0.00211 -0.00005 -0.00216 3.04277 D55 -2.51838 0.00000 -0.00151 0.00005 -0.00146 -2.51985 D56 0.49211 -0.00000 -0.00084 -0.00016 -0.00100 0.49111 D57 1.19552 -0.00001 -0.00294 0.00013 -0.00281 1.19271 D58 -2.07717 -0.00001 -0.00227 -0.00008 -0.00235 -2.07952 D59 -0.21320 -0.00002 -0.00115 0.00008 -0.00107 -0.21427 D60 -2.56539 -0.00000 -0.00070 -0.00016 -0.00086 -2.56626 D61 2.31330 -0.00001 0.00024 0.00004 0.00028 2.31357 D62 -0.03889 -0.00000 0.00069 -0.00021 0.00048 -0.03841 D63 3.13329 0.00000 -0.00016 -0.00001 -0.00017 3.13312 D64 -0.20374 0.00000 -0.00052 0.00023 -0.00030 -0.20403 D65 -0.02326 0.00000 0.00038 -0.00018 0.00020 -0.02306 D66 2.92289 0.00000 0.00002 0.00006 0.00008 2.92297 D67 -2.84776 -0.00001 0.00002 -0.00042 -0.00040 -2.84816 D68 0.47037 -0.00000 -0.00022 -0.00019 -0.00041 0.46997 D69 0.48531 -0.00000 0.00043 -0.00067 -0.00024 0.48507 D70 -2.47975 0.00001 0.00019 -0.00043 -0.00024 -2.47999 D71 -0.25835 0.00002 -0.00056 0.00070 0.00014 -0.25820 D72 2.69423 0.00002 -0.00025 0.00046 0.00020 2.69444 D73 2.76586 -0.00001 0.00152 -0.00051 0.00101 2.76687 D74 -0.24007 -0.00001 0.00082 -0.00029 0.00053 -0.23954 D75 -0.08949 -0.00002 0.00006 -0.00010 -0.00004 -0.08952 D76 3.02469 -0.00001 0.00055 -0.00050 0.00005 3.02474 D77 1.24833 0.00001 0.00076 -0.00014 0.00063 1.24895 D78 -1.92068 0.00001 0.00124 -0.00053 0.00071 -1.91997 D79 -2.68677 -0.00000 0.00015 0.00013 0.00029 -2.68649 D80 0.42741 -0.00000 0.00063 -0.00026 0.00037 0.42778 D81 0.00559 -0.00000 -0.00000 0.00005 0.00005 0.00564 D82 -3.13609 -0.00000 -0.00004 0.00015 0.00011 -3.13598 D83 -3.14150 -0.00000 -0.00016 -0.00016 -0.00032 3.14137 D84 0.00001 -0.00000 -0.00020 -0.00006 -0.00026 -0.00025 D85 -3.12919 -0.00001 -0.00186 -0.00029 -0.00214 -3.13133 D86 0.01243 -0.00001 -0.00178 -0.00034 -0.00212 0.01032 D87 0.01249 -0.00001 -0.00182 -0.00039 -0.00221 0.01029 D88 -3.12907 -0.00001 -0.00174 -0.00045 -0.00218 -3.13125 D89 -3.14072 -0.00000 -0.00002 -0.00006 -0.00009 -3.14081 D90 0.00184 -0.00000 -0.00013 -0.00008 -0.00021 0.00163 D91 0.00084 -0.00000 -0.00010 -0.00001 -0.00011 0.00073 D92 -3.13979 -0.00000 -0.00021 -0.00003 -0.00023 -3.14002 D93 3.14114 0.00000 -0.00001 0.00006 0.00005 3.14119 D94 -0.00049 0.00000 0.00003 0.00004 0.00007 -0.00042 D95 -0.00042 0.00000 0.00006 0.00001 0.00007 -0.00034 D96 3.14113 0.00000 0.00011 -0.00002 0.00009 3.14123 D97 -0.00062 0.00000 0.00007 0.00000 0.00007 -0.00055 D98 3.14150 0.00000 0.00001 -0.00000 0.00001 3.14151 D99 3.14002 0.00000 0.00017 0.00002 0.00019 3.14022 D100 -0.00104 0.00000 0.00012 0.00002 0.00013 -0.00091 D101 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D102 -3.14124 0.00000 -0.00006 0.00004 -0.00003 -3.14127 D103 3.14103 0.00000 0.00006 0.00001 0.00007 3.14110 D104 -0.00018 0.00000 -0.00001 0.00004 0.00003 -0.00014 D105 0.00045 -0.00000 -0.00005 -0.00000 -0.00005 0.00040 D106 -3.14141 -0.00000 -0.00002 0.00000 -0.00002 -3.14143 D107 -3.14153 -0.00000 0.00003 -0.00004 -0.00001 -3.14154 D108 -0.00020 -0.00000 0.00005 -0.00003 0.00002 -0.00019 D109 -0.00022 0.00000 0.00001 -0.00000 0.00001 -0.00022 D110 3.14141 -0.00000 -0.00004 0.00002 -0.00001 3.14140 D111 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D112 0.00009 -0.00000 -0.00006 0.00002 -0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000341 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.009841 0.000006 NO RMS Displacement 0.001859 0.000004 NO Predicted change in Energy=-4.431057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732721 5.275606 7.318759 2 9 0 -1.123771 7.885324 3.775640 3 9 0 3.837801 9.716665 3.960241 4 8 0 3.137385 5.676752 4.876604 5 1 0 3.372955 5.429765 3.956410 6 7 0 5.319091 7.405146 0.968762 7 7 0 4.491319 6.001961 2.517270 8 7 0 4.996003 7.111455 3.109064 9 7 0 2.017916 7.546583 8.471940 10 7 0 -0.452960 9.375606 15.435239 11 6 0 4.705424 6.228248 1.235583 12 6 0 5.479778 7.933959 2.168913 13 6 0 4.934288 7.257171 4.554066 14 6 0 3.530505 6.986127 5.058907 15 6 0 2.382672 8.044879 4.921350 16 6 0 1.045221 7.523156 4.567950 17 6 0 0.092264 8.352515 4.108649 18 6 0 0.287404 9.782759 4.198431 19 6 0 1.563636 10.219308 4.185455 20 6 0 2.593289 9.396216 4.385521 21 6 0 3.041255 7.613821 6.291758 22 6 0 2.291284 6.927016 7.363319 23 6 0 1.089375 5.481741 8.895039 24 6 0 1.333462 6.742944 9.357220 25 6 0 0.942447 7.292970 10.668312 26 6 0 0.256835 6.518229 11.610721 27 6 0 -0.104246 7.048367 12.836354 28 6 0 0.218641 8.374432 13.141482 29 6 0 0.903700 9.158548 12.209393 30 6 0 1.259591 8.617637 10.985879 31 6 0 -0.153080 8.928247 14.410540 32 1 0 4.408849 5.520312 0.474970 33 1 0 5.928936 8.888569 2.399454 34 1 0 0.836862 6.469741 4.695374 35 1 0 -0.573756 10.404204 4.437912 36 1 0 3.649694 8.417775 6.691927 37 1 0 0.578118 4.667547 9.386054 38 1 0 -0.000348 5.488574 11.391742 39 1 0 -0.635088 6.440051 13.559242 40 1 0 1.153925 10.186166 12.446216 41 1 0 1.790213 9.218631 10.258494 42 1 0 5.280622 8.253040 4.810640 43 1 0 5.594769 6.518233 5.014207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246319 0.000000 3 F 5.952647 5.291983 0.000000 4 O 2.845719 4.924161 4.201333 0.000000 5 H 3.744266 5.126694 4.312031 0.981455 0.000000 6 N 7.597331 7.044118 4.060330 4.797751 4.076225 7 N 5.584958 6.054732 4.038350 2.739591 1.910306 8 N 5.633905 6.204420 2.975408 2.938883 2.486033 9 N 2.562909 5.660405 5.326976 4.204274 5.167889 10 N 9.352243 11.773580 12.255715 11.749761 12.726776 11 C 6.837363 6.570944 4.510608 4.002491 3.133042 12 C 6.901318 6.796381 3.013799 4.232420 3.728919 13 C 4.671205 6.140081 2.757539 2.414667 2.476765 14 C 3.356314 4.910969 2.959280 1.379217 1.913788 15 C 3.720065 3.692323 2.415781 2.485884 2.958141 16 C 3.618161 2.337402 3.602678 2.807423 3.189767 17 C 4.739544 1.344583 3.988982 4.125800 4.396429 18 C 5.669199 2.402171 3.558992 5.043967 5.341139 19 C 5.855457 3.582957 2.339914 4.856870 5.125019 20 C 5.130681 4.058483 1.353647 3.790991 4.065065 21 C 2.869537 4.873603 3.239199 2.400862 3.214651 22 C 1.743884 5.045036 4.664204 2.909088 3.875410 23 C 1.714947 6.073177 7.059792 4.514443 5.441278 24 C 2.543189 6.204600 6.651474 4.946394 5.920534 25 C 3.989210 7.220047 7.697766 6.401078 7.377570 26 C 4.705666 8.072392 9.032339 7.372515 8.335673 27 C 6.079554 9.156225 10.071987 8.703281 9.672859 28 C 6.767515 9.474191 9.959673 9.170864 10.148218 29 C 6.299430 8.766980 8.773196 8.419148 9.386841 30 C 4.984053 7.629170 7.564034 7.035492 8.002642 31 C 8.197035 10.729912 11.214164 10.596948 11.574158 32 H 7.352482 6.862768 5.484759 4.584264 3.633414 33 H 7.406841 7.255416 2.737635 4.923901 4.573891 34 H 3.018388 2.587251 4.482027 2.440098 2.838906 35 H 6.318356 2.661931 4.490291 6.026094 6.368157 36 H 3.733756 5.619092 3.030612 3.327321 4.060523 37 H 2.444699 6.687845 8.096825 5.282374 6.154115 38 H 4.431486 8.062971 9.372051 7.233795 8.164974 39 H 6.775403 9.901843 11.085295 9.497493 10.454639 40 H 7.123161 9.255304 8.912653 9.031497 9.981195 41 H 4.918617 7.231625 6.641434 6.582136 7.521758 42 H 5.267198 6.497899 2.224210 3.351876 3.512803 43 H 4.665886 6.967192 3.798388 2.601108 2.690754 6 7 8 9 10 6 N 0.000000 7 N 2.247668 0.000000 8 N 2.184383 1.354955 0.000000 9 N 8.198502 6.630361 6.149698 0.000000 10 N 15.699625 14.237321 13.665730 7.611707 0.000000 11 C 1.353834 1.319003 2.091512 7.831065 15.431949 12 C 1.321297 2.197958 1.339565 7.201576 14.603806 13 C 3.608929 2.433169 1.453641 4.892722 12.325184 14 C 4.483737 2.889925 2.442392 3.775028 11.368636 15 C 4.965356 3.794668 3.314387 3.603892 10.970575 16 C 5.588742 4.288929 4.231609 4.023410 11.125381 17 C 6.170584 5.235387 5.156166 4.836939 11.385765 18 C 6.434413 5.898613 5.522091 5.124260 11.268531 19 C 5.689469 5.398165 4.753789 5.071862 11.460198 20 C 4.802977 4.314377 3.552817 4.522281 11.461952 21 C 5.793648 4.352877 3.768680 2.409344 9.945686 22 C 7.091302 5.401858 5.044621 1.299091 8.870309 23 C 9.187810 7.247054 7.169046 2.303210 7.766286 24 C 9.310744 7.570075 7.251859 1.377691 6.860360 25 C 10.641845 8.983356 8.579423 2.458659 5.385919 26 C 11.817967 10.044314 9.751400 3.743109 4.826526 27 C 13.052953 11.344500 10.983473 4.878513 3.505974 28 C 13.233639 11.694369 11.183367 5.072213 2.591278 29 C 12.203355 10.806124 10.185948 4.220007 3.506240 30 C 10.876226 9.434149 8.847235 2.835859 4.827438 31 C 14.592665 13.098987 12.551380 6.472185 1.157613 32 H 2.150574 2.099947 3.132880 8.589172 16.195992 33 H 2.149263 3.226938 2.128860 7.346571 14.522311 34 H 5.903642 4.279954 4.497402 4.100845 11.200553 35 H 7.466926 6.980228 6.605319 5.581768 11.045986 36 H 6.047059 4.896147 4.044246 2.567123 9.705396 37 H 10.041019 8.017106 8.055495 3.346262 7.734442 38 H 11.857831 9.959663 9.808160 4.102929 5.627055 39 H 13.960796 12.181836 11.889751 5.843242 3.488556 40 H 12.522564 11.279616 10.554516 4.848581 3.489033 41 H 10.101525 8.807354 8.113669 2.457512 5.644038 42 H 3.934518 3.309064 2.068716 4.954740 12.125025 43 H 4.150691 2.778279 2.083268 5.080089 12.382953 11 12 13 14 15 11 C 0.000000 12 C 2.092887 0.000000 13 C 3.481866 2.538612 0.000000 14 C 4.070949 3.612494 1.516224 0.000000 15 C 4.720191 4.144910 2.695575 1.567610 0.000000 16 C 5.116497 5.058600 3.898176 2.589609 1.478465 17 C 5.835089 5.741348 4.984312 3.819884 2.449712 18 C 6.397806 5.873479 5.300812 4.367984 2.816556 19 C 5.873767 4.962402 4.502380 3.883936 2.437314 20 C 4.941583 3.922163 3.175562 2.672144 1.468872 21 C 5.500380 4.800701 2.594291 1.467409 1.580368 22 C 6.623104 6.177562 3.871224 2.617151 2.687226 23 C 8.502962 8.398201 6.064615 4.789385 4.902296 24 C 8.808861 8.383448 6.025003 4.833387 4.740551 25 C 10.211269 9.655984 7.302060 6.185275 5.972202 26 C 11.292366 10.882608 8.498293 7.339081 7.183142 27 C 12.585047 12.073105 9.696737 8.585101 8.356140 28 C 12.903014 12.176651 9.860492 8.844425 8.506598 29 C 11.977658 11.101863 8.858043 7.921425 7.519521 30 C 10.613728 9.798789 7.531433 6.553463 6.194181 31 C 14.299460 13.512036 11.217125 10.236878 9.861800 32 H 1.080584 3.137200 4.464503 4.892094 5.499921 33 H 3.151013 1.079895 2.879781 4.055176 4.432580 34 H 5.195599 5.484852 4.174794 2.766681 2.218480 35 H 7.454077 6.920675 6.344750 5.377160 3.813212 36 H 5.973298 4.903156 2.750934 2.174989 2.208923 37 H 9.268259 9.315730 7.002177 5.728578 5.881868 38 H 11.217797 11.003283 8.615821 7.403674 7.353873 39 H 13.432740 13.013951 10.619738 9.481881 9.289539 40 H 12.407923 11.375781 9.228011 8.394088 7.919503 41 H 9.942524 8.983573 6.802429 5.920169 5.496709 42 H 4.148695 2.668370 1.085142 2.174767 2.907525 43 H 3.892689 3.180126 1.092701 2.117099 3.557645 16 17 18 19 20 16 C 0.000000 17 C 1.344218 0.000000 18 C 2.411770 1.446284 0.000000 19 C 2.772055 2.378182 1.348893 0.000000 20 C 2.436832 2.724169 2.345534 1.333301 0.000000 21 C 2.638917 3.742751 4.082892 3.661753 2.647894 22 C 3.118035 4.178590 4.710342 4.633301 3.880134 23 C 4.784666 5.669666 6.418726 6.696988 6.157973 24 C 4.860959 5.628391 6.078472 6.235803 5.774496 25 C 6.105569 6.698853 6.963297 7.139802 6.828059 26 C 7.157657 7.724816 8.099391 8.398827 8.120674 27 C 8.361411 8.826792 9.068848 9.363479 9.176364 28 C 8.655250 9.033744 9.053523 9.242456 9.129614 29 C 7.815766 8.181087 8.058845 8.120611 8.007758 30 C 6.514112 6.980633 6.955006 6.993108 6.778618 31 C 10.014329 10.320883 10.257260 10.448268 10.404929 32 H 5.663732 6.313311 7.001352 6.628989 5.797525 33 H 5.515197 6.105362 5.988554 4.900664 3.915189 34 H 1.081358 2.107964 3.394841 3.853241 3.427142 35 H 3.307330 2.182068 1.088642 2.160177 3.323998 36 H 3.477772 4.396918 4.402919 3.725528 2.718979 37 H 5.620215 6.454925 7.291183 7.670693 7.171231 38 H 7.197004 7.826505 8.382514 8.761076 8.431118 39 H 9.210857 9.669554 9.982459 10.343358 10.164570 40 H 8.316881 8.602582 8.302985 8.270981 8.226214 41 H 5.984307 6.438461 6.269054 6.159099 5.930285 42 H 4.304677 5.236578 5.258048 4.251241 2.951158 43 H 4.680534 5.870451 6.284167 5.534873 4.205581 21 22 23 24 25 21 C 0.000000 22 C 1.477295 0.000000 23 C 3.890074 2.424783 0.000000 24 C 3.615528 2.219673 1.365219 0.000000 25 C 4.864378 3.588352 2.539023 1.474579 0.000000 26 C 6.102842 4.727210 3.023633 2.507567 1.399436 27 C 7.283244 5.975567 4.406020 3.776858 2.419876 28 C 7.447442 6.306983 5.211345 4.269100 2.794642 29 C 6.478714 5.512673 4.953618 3.762277 2.420085 30 C 5.120229 4.128623 3.772854 2.484443 1.398632 31 C 8.823044 7.722899 6.621393 5.702754 4.228307 32 H 6.331518 7.342496 9.050854 9.478776 10.911576 33 H 5.011359 6.459115 8.787517 8.610029 9.786983 34 H 2.952407 3.072844 4.321700 4.696174 6.030327 35 H 4.928618 5.371898 6.845628 6.421984 7.127169 36 H 1.084747 2.125655 4.475403 3.908168 4.940244 37 H 4.931759 3.483044 1.079533 2.208767 2.944447 38 H 6.306969 4.852719 2.724163 2.737110 2.160568 39 H 8.228582 6.869516 5.064279 4.650153 3.401994 40 H 6.932267 6.144224 5.894628 4.629245 3.402389 41 H 4.458196 3.726206 4.039125 2.673937 2.143555 42 H 2.759905 4.148572 6.475258 6.207402 7.352130 43 H 3.058249 4.074119 6.036037 6.088595 7.362963 26 27 28 29 30 26 C 0.000000 27 C 1.383330 0.000000 28 C 2.406279 1.398503 0.000000 29 C 2.783546 2.421135 1.397473 0.000000 30 C 2.409037 2.783328 2.406107 1.384280 0.000000 31 C 3.716881 2.452427 1.433665 2.452522 3.717583 32 H 11.926442 13.247897 13.643474 12.775740 11.401336 33 H 11.074235 12.194856 12.176328 11.025462 9.777673 34 H 6.939798 8.215597 8.680252 7.980892 6.660525 35 H 8.199992 9.056263 8.972178 8.008149 7.030565 36 H 6.270112 7.329483 7.305529 6.207388 4.918390 37 H 2.911596 4.247174 5.288994 5.314728 4.315907 38 H 1.083643 2.128533 3.381970 3.867112 3.397529 39 H 2.144382 1.083702 2.155275 3.402967 3.867026 40 H 3.867375 3.403085 2.154189 1.083835 2.145701 41 H 3.387025 3.865796 3.390299 2.143718 1.082517 42 H 8.630707 9.739616 9.748913 8.644012 7.378021 43 H 8.485725 9.692563 9.919719 8.985995 7.672166 31 32 33 34 35 31 C 0.000000 32 H 15.054080 0.000000 33 H 13.463235 4.166468 0.000000 34 H 10.070187 5.610019 6.086969 0.000000 35 H 10.090030 8.023943 6.981222 4.187616 0.000000 36 H 8.619667 6.900882 4.882819 3.961449 5.183050 37 H 6.628248 9.736998 9.760167 5.031633 7.662907 38 H 4.579063 11.773612 11.295026 6.819453 8.535101 39 H 2.673604 14.052950 13.176590 8.985303 9.945699 40 H 2.673797 13.254262 11.199193 8.601621 8.195446 41 H 4.593495 10.782030 8.888334 6.278023 6.393207 42 H 11.051656 5.198637 2.576437 4.789618 6.248213 43 H 11.275505 4.796554 3.545010 4.768824 7.313247 36 37 38 39 40 36 H 0.000000 37 H 5.545909 0.000000 38 H 6.632592 2.243099 0.000000 39 H 8.332512 4.693521 2.450767 0.000000 40 H 6.516740 6.336505 4.950922 4.297997 0.000000 41 H 4.101151 4.789853 4.289951 4.949498 2.475301 42 H 2.495256 7.476878 8.879291 10.715437 8.892054 43 H 3.194734 6.906871 8.546255 10.575200 9.402637 41 42 43 41 H 0.000000 42 H 6.541745 0.000000 43 H 7.019212 1.774735 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3203374 0.0637799 0.0616328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4925680759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.001870 -0.000950 0.000606 Rot= 1.000000 0.000017 0.000002 -0.000058 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1151 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1996 1912. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936505 A.U. after 8 cycles NFock= 8 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 -0.000002984 0.000021757 -0.000028525 2 9 -0.000020902 0.000001692 0.000001357 3 9 -0.000027119 0.000009520 0.000003848 4 8 -0.000020277 0.000064472 0.000076936 5 1 0.000020929 -0.000020179 -0.000056317 6 7 -0.000039266 -0.000030886 0.000016356 7 7 0.000000441 -0.000002813 0.000009459 8 7 0.000045806 -0.000031094 0.000025879 9 7 -0.000014043 -0.000008493 0.000009919 10 7 0.000053737 -0.000097667 -0.000196165 11 6 0.000038711 0.000052554 -0.000045259 12 6 -0.000007608 -0.000007034 -0.000009036 13 6 -0.000040124 0.000014727 0.000006163 14 6 0.000026191 -0.000088449 -0.000018549 15 6 -0.000012902 0.000055489 0.000016859 16 6 -0.000015646 -0.000053056 -0.000011450 17 6 0.000052871 0.000049514 0.000020757 18 6 -0.000011128 -0.000037608 -0.000027075 19 6 -0.000023372 0.000033890 0.000036545 20 6 0.000044046 -0.000023858 -0.000013913 21 6 -0.000021510 0.000008802 -0.000001300 22 6 0.000002810 -0.000035033 0.000017652 23 6 0.000009112 -0.000004211 0.000015282 24 6 0.000006632 0.000024230 -0.000018039 25 6 -0.000002211 0.000001869 0.000001140 26 6 -0.000007755 0.000015557 0.000017689 27 6 0.000016596 -0.000002087 -0.000038730 28 6 -0.000004549 -0.000002229 0.000006996 29 6 -0.000008641 -0.000035843 -0.000007113 30 6 0.000006979 0.000006906 0.000003680 31 6 -0.000054332 0.000115226 0.000207535 32 1 0.000001386 0.000001192 -0.000004400 33 1 0.000009947 -0.000004210 -0.000017444 34 1 -0.000000801 0.000005623 -0.000000068 35 1 -0.000001628 0.000009369 -0.000010748 36 1 -0.000000732 0.000003630 0.000005534 37 1 0.000001756 -0.000004876 -0.000000903 38 1 -0.000004493 -0.000006412 -0.000006708 39 1 -0.000006104 -0.000000326 0.000008663 40 1 0.000000285 0.000007892 0.000005578 41 1 -0.000000005 -0.000001932 -0.000003491 42 1 0.000004962 0.000000116 -0.000001080 43 1 0.000004936 -0.000005730 0.000002489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207535 RMS 0.000037398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225196 RMS 0.000019592 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -5.40D-07 DEPred=-4.43D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00465 0.01021 0.01072 0.01153 Eigenvalues --- 0.01445 0.01523 0.01578 0.01700 0.01778 Eigenvalues --- 0.01804 0.01850 0.01948 0.02051 0.02114 Eigenvalues --- 0.02118 0.02137 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02240 0.02320 Eigenvalues --- 0.02371 0.02404 0.02498 0.02509 0.02542 Eigenvalues --- 0.02569 0.02632 0.02911 0.03187 0.03462 Eigenvalues --- 0.04664 0.04860 0.05473 0.05795 0.06537 Eigenvalues --- 0.08670 0.08888 0.09230 0.11011 0.12603 Eigenvalues --- 0.12993 0.15617 0.15848 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16008 0.16064 0.16104 Eigenvalues --- 0.16726 0.17769 0.17961 0.20370 0.21028 Eigenvalues --- 0.22034 0.22771 0.23024 0.23151 0.23358 Eigenvalues --- 0.23960 0.24176 0.24198 0.24694 0.24809 Eigenvalues --- 0.24987 0.25003 0.25609 0.25932 0.26866 Eigenvalues --- 0.29160 0.30143 0.30680 0.31225 0.32220 Eigenvalues --- 0.33250 0.33485 0.34419 0.34821 0.35004 Eigenvalues --- 0.35235 0.35265 0.35331 0.35401 0.35458 Eigenvalues --- 0.35475 0.35500 0.35644 0.35798 0.35847 Eigenvalues --- 0.35949 0.36061 0.36198 0.40364 0.42150 Eigenvalues --- 0.42592 0.42788 0.44026 0.46041 0.46367 Eigenvalues --- 0.46871 0.47594 0.48191 0.48880 0.49732 Eigenvalues --- 0.50281 0.50578 0.51968 0.52344 0.54556 Eigenvalues --- 0.54816 0.56228 0.57600 0.59150 0.62952 Eigenvalues --- 0.63873 0.65184 1.44395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.27460803D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41866 -0.06489 -0.33020 -0.14651 0.05079 RFO-DIIS coefs: 0.12277 -0.01150 -0.02552 -0.01277 -0.00084 Iteration 1 RMS(Cart)= 0.00110916 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29546 -0.00002 -0.00009 0.00000 -0.00009 3.29538 R2 3.24078 0.00002 -0.00003 0.00006 0.00003 3.24081 R3 2.54089 0.00002 0.00028 -0.00014 0.00014 2.54103 R4 2.55802 -0.00002 -0.00021 0.00011 -0.00010 2.55792 R5 1.85468 0.00006 -0.00008 0.00014 0.00007 1.85475 R6 2.60634 -0.00005 -0.00008 -0.00004 -0.00011 2.60623 R7 2.55838 -0.00006 0.00005 -0.00013 -0.00007 2.55830 R8 2.49689 -0.00001 0.00021 -0.00014 0.00007 2.49696 R9 2.56049 0.00001 -0.00007 0.00006 -0.00001 2.56049 R10 2.49255 0.00004 -0.00000 0.00005 0.00005 2.49261 R11 2.53141 0.00002 -0.00019 0.00015 -0.00003 2.53138 R12 2.74698 0.00003 -0.00000 0.00004 0.00004 2.74703 R13 2.45493 -0.00000 0.00003 -0.00002 0.00001 2.45494 R14 2.60346 -0.00003 -0.00004 -0.00003 -0.00007 2.60339 R15 2.18757 -0.00023 -0.00010 -0.00004 -0.00014 2.18743 R16 2.04201 0.00000 0.00002 -0.00001 0.00001 2.04202 R17 2.04071 -0.00000 0.00001 -0.00002 -0.00001 2.04070 R18 2.86525 0.00002 -0.00022 0.00016 -0.00006 2.86519 R19 2.05062 0.00000 -0.00001 0.00001 -0.00000 2.05062 R20 2.06491 0.00001 0.00007 -0.00004 0.00003 2.06493 R21 2.96235 0.00005 0.00048 0.00000 0.00049 2.96284 R22 2.77300 0.00002 -0.00007 0.00007 0.00000 2.77300 R23 2.79389 0.00002 -0.00011 0.00003 -0.00008 2.79381 R24 2.77577 0.00001 0.00001 -0.00006 -0.00005 2.77571 R25 2.98646 -0.00000 -0.00019 0.00004 -0.00015 2.98631 R26 2.54020 0.00001 -0.00005 0.00006 0.00001 2.54021 R27 2.04347 -0.00000 0.00002 -0.00003 -0.00001 2.04346 R28 2.73308 -0.00003 -0.00017 -0.00002 -0.00018 2.73290 R29 2.54904 -0.00000 0.00011 -0.00001 0.00011 2.54915 R30 2.05723 0.00000 -0.00001 0.00003 0.00001 2.05725 R31 2.51957 0.00003 0.00016 -0.00002 0.00014 2.51971 R32 2.79168 -0.00000 -0.00001 0.00002 0.00001 2.79170 R33 2.04987 0.00000 0.00004 -0.00002 0.00002 2.04990 R34 2.57989 0.00001 -0.00002 0.00003 0.00002 2.57991 R35 2.04002 0.00000 0.00002 -0.00002 0.00001 2.04003 R36 2.78655 0.00000 -0.00002 0.00003 0.00001 2.78656 R37 2.64455 -0.00000 -0.00003 0.00003 -0.00000 2.64455 R38 2.64303 -0.00000 -0.00014 0.00009 -0.00004 2.64299 R39 2.61411 -0.00001 0.00007 -0.00008 -0.00000 2.61411 R40 2.04779 0.00001 0.00003 -0.00001 0.00002 2.04781 R41 2.64279 0.00000 -0.00006 0.00004 -0.00001 2.64277 R42 2.04790 0.00001 -0.00001 0.00002 0.00001 2.04791 R43 2.64084 -0.00001 -0.00002 -0.00000 -0.00002 2.64082 R44 2.70923 0.00002 0.00002 0.00002 0.00004 2.70927 R45 2.61591 -0.00000 0.00010 -0.00008 0.00003 2.61594 R46 2.04815 0.00001 -0.00003 0.00004 0.00001 2.04816 R47 2.04566 0.00000 0.00004 -0.00003 0.00001 2.04567 A1 1.55364 -0.00001 -0.00001 -0.00003 -0.00004 1.55360 A2 1.86965 0.00000 0.00010 0.00007 0.00016 1.86981 A3 1.79674 0.00001 -0.00009 0.00006 -0.00003 1.79671 A4 1.79616 0.00000 -0.00003 0.00004 0.00001 1.79617 A5 1.90790 -0.00003 0.00012 -0.00014 -0.00002 1.90788 A6 2.09490 0.00003 0.00001 0.00002 0.00003 2.09493 A7 2.28028 0.00000 -0.00014 0.00012 -0.00002 2.28026 A8 1.95488 0.00000 0.00000 -0.00001 -0.00001 1.95488 A9 1.99789 0.00000 0.00003 -0.00001 0.00002 1.99790 A10 2.15940 -0.00000 -0.00009 0.00004 -0.00006 2.15934 A11 2.12590 0.00000 0.00007 -0.00003 0.00004 2.12594 A12 1.92605 0.00001 -0.00002 0.00006 0.00003 1.92608 A13 2.21215 -0.00003 -0.00008 -0.00006 -0.00015 2.21201 A14 2.14498 0.00001 0.00011 0.00001 0.00011 2.14510 A15 1.93090 0.00006 0.00000 0.00014 0.00014 1.93104 A16 1.88966 -0.00002 -0.00001 0.00000 -0.00001 1.88964 A17 1.90197 -0.00002 -0.00009 0.00000 -0.00008 1.90188 A18 1.96148 -0.00001 -0.00002 0.00002 0.00000 1.96149 A19 1.87394 -0.00001 0.00018 -0.00018 0.00000 1.87395 A20 1.90512 0.00001 -0.00007 0.00001 -0.00006 1.90506 A21 1.97099 0.00000 0.00010 -0.00003 0.00007 1.97106 A22 2.00522 -0.00001 -0.00013 -0.00001 -0.00013 2.00509 A23 2.00657 -0.00001 -0.00003 0.00003 0.00001 2.00658 A24 2.12700 0.00001 0.00004 0.00001 0.00005 2.12705 A25 2.10826 0.00000 0.00007 0.00001 0.00007 2.10833 A26 2.03199 -0.00002 -0.00020 -0.00005 -0.00025 2.03174 A27 2.15121 0.00002 -0.00019 0.00011 -0.00008 2.15113 A28 1.94675 0.00000 0.00006 0.00004 0.00010 1.94685 A29 2.08060 -0.00000 0.00025 -0.00007 0.00019 2.08079 A30 2.10308 0.00000 0.00009 -0.00008 0.00001 2.10309 A31 2.10049 -0.00002 -0.00004 -0.00005 -0.00009 2.10039 A32 2.08277 0.00001 0.00009 0.00001 0.00009 2.08286 A33 2.09984 0.00001 -0.00004 0.00004 0.00000 2.09984 A34 2.10761 -0.00001 -0.00021 0.00007 -0.00014 2.10747 A35 2.07260 -0.00002 0.00007 -0.00012 -0.00005 2.07255 A36 2.08665 0.00003 0.00015 0.00002 0.00017 2.08682 A37 2.03432 0.00000 0.00013 0.00004 0.00017 2.03449 A38 2.06172 0.00000 0.00010 -0.00009 0.00001 2.06173 A39 2.17220 -0.00000 -0.00021 0.00005 -0.00016 2.17204 A40 2.12872 -0.00000 -0.00024 -0.00000 -0.00024 2.12848 A41 2.05355 0.00002 -0.00004 -0.00000 -0.00004 2.05351 A42 2.11380 -0.00002 -0.00010 0.00000 -0.00009 2.11371 A43 2.10824 -0.00000 0.00018 0.00001 0.00018 2.10842 A44 2.18928 -0.00002 0.00004 0.00003 0.00007 2.18935 A45 2.02635 0.00001 -0.00014 0.00005 -0.00010 2.02625 A46 2.14627 -0.00001 0.00009 -0.00003 0.00006 2.14634 A47 1.92995 0.00001 -0.00022 0.00008 -0.00014 1.92981 A48 1.94092 -0.00000 0.00003 -0.00007 -0.00004 1.94088 A49 1.98891 0.00001 0.00001 0.00004 0.00005 1.98896 A50 2.19484 -0.00000 0.00003 0.00000 0.00003 2.19487 A51 2.09914 -0.00001 -0.00003 -0.00004 -0.00008 2.09907 A52 1.93386 -0.00000 0.00003 -0.00000 0.00002 1.93388 A53 2.10026 -0.00000 -0.00019 0.00009 -0.00010 2.10016 A54 2.24906 0.00000 0.00016 -0.00008 0.00008 2.24914 A55 1.99343 -0.00000 -0.00003 0.00000 -0.00003 1.99341 A56 2.07773 -0.00000 0.00000 -0.00002 -0.00001 2.07771 A57 2.21203 0.00001 0.00003 0.00001 0.00004 2.21207 A58 2.12019 0.00000 0.00002 -0.00001 0.00001 2.12021 A59 2.08867 -0.00000 0.00001 -0.00001 0.00000 2.08867 A60 2.07433 -0.00000 -0.00003 0.00001 -0.00002 2.07431 A61 2.10874 0.00000 0.00002 -0.00001 0.00001 2.10875 A62 2.10159 -0.00000 -0.00000 -0.00001 -0.00001 2.10158 A63 2.07286 0.00000 -0.00002 0.00002 0.00000 2.07286 A64 2.09028 0.00001 0.00001 0.00001 0.00002 2.09030 A65 2.09873 0.00000 -0.00002 0.00003 0.00000 2.09874 A66 2.09418 -0.00001 0.00001 -0.00004 -0.00003 2.09415 A67 2.09404 -0.00001 -0.00003 -0.00002 -0.00005 2.09399 A68 2.09388 0.00001 0.00005 -0.00001 0.00004 2.09392 A69 2.09527 0.00000 -0.00002 0.00003 0.00000 2.09527 A70 2.09013 0.00001 -0.00002 0.00005 0.00003 2.09016 A71 2.09374 -0.00001 0.00002 -0.00005 -0.00002 2.09371 A72 2.09932 -0.00000 -0.00001 -0.00000 -0.00001 2.09931 A73 2.10886 -0.00001 0.00005 -0.00005 -0.00000 2.10886 A74 2.07648 -0.00000 0.00003 -0.00002 0.00001 2.07649 A75 2.09784 0.00001 -0.00008 0.00007 -0.00001 2.09783 A76 3.14182 -0.00002 -0.00017 -0.00002 -0.00019 3.14164 A77 3.14178 0.00000 -0.00003 -0.00000 -0.00003 3.14175 D1 0.00933 -0.00001 0.00007 -0.00026 -0.00019 0.00914 D2 3.12510 -0.00001 0.00015 -0.00018 -0.00004 3.12506 D3 -0.00807 0.00001 -0.00006 0.00026 0.00020 -0.00787 D4 3.13881 0.00000 0.00015 0.00010 0.00025 3.13906 D5 -0.81431 -0.00000 0.00074 0.00001 0.00075 -0.81356 D6 1.73244 0.00002 0.00077 -0.00002 0.00076 1.73320 D7 2.95366 -0.00000 0.00052 -0.00001 0.00051 2.95418 D8 -0.00826 0.00001 0.00002 0.00022 0.00024 -0.00801 D9 3.13394 0.00000 -0.00002 0.00007 0.00006 3.13400 D10 0.00765 -0.00001 0.00015 -0.00034 -0.00019 0.00746 D11 -3.13166 -0.00000 -0.00009 -0.00002 -0.00012 -3.13177 D12 -0.00023 -0.00000 0.00026 -0.00020 0.00006 -0.00018 D13 3.12768 -0.00001 -0.00071 -0.00005 -0.00077 3.12691 D14 0.00537 -0.00000 -0.00017 -0.00001 -0.00019 0.00518 D15 -3.13681 0.00000 -0.00014 0.00013 -0.00001 -3.13682 D16 -0.00494 0.00001 -0.00027 0.00036 0.00009 -0.00485 D17 3.13447 0.00000 -0.00004 0.00006 0.00002 3.13449 D18 -3.13092 0.00001 0.00084 0.00019 0.00103 -3.12989 D19 0.00850 0.00001 0.00107 -0.00011 0.00096 0.00946 D20 -0.87052 0.00000 -0.00049 -0.00003 -0.00052 -0.87104 D21 -3.02706 -0.00001 -0.00046 -0.00015 -0.00061 -3.02767 D22 1.18591 0.00001 -0.00032 -0.00017 -0.00048 1.18543 D23 2.25405 -0.00001 -0.00170 0.00015 -0.00155 2.25250 D24 0.09751 -0.00001 -0.00167 0.00003 -0.00164 0.09587 D25 -1.97270 0.00000 -0.00153 0.00002 -0.00151 -1.97421 D26 -0.00784 0.00001 -0.00006 0.00018 0.00012 -0.00772 D27 -3.12517 0.00000 -0.00013 0.00011 -0.00003 -3.12520 D28 0.00141 0.00000 0.00001 0.00003 0.00004 0.00145 D29 -3.14016 -0.00000 -0.00000 -0.00007 -0.00008 -3.14024 D30 1.15044 -0.00000 -0.00025 -0.00010 -0.00035 1.15008 D31 -1.34947 -0.00001 -0.00023 -0.00006 -0.00029 -1.34976 D32 -2.65818 -0.00000 -0.00005 -0.00008 -0.00013 -2.65831 D33 -3.01822 0.00001 -0.00028 0.00001 -0.00027 -3.01848 D34 0.76506 -0.00000 -0.00025 0.00005 -0.00020 0.76486 D35 -0.54365 0.00001 -0.00008 0.00004 -0.00004 -0.54370 D36 -0.92307 -0.00000 -0.00026 -0.00008 -0.00033 -0.92341 D37 2.86021 -0.00001 -0.00023 -0.00004 -0.00027 2.85994 D38 1.55149 -0.00000 -0.00006 -0.00005 -0.00011 1.55138 D39 -0.03784 -0.00001 -0.00044 0.00009 -0.00036 -0.03819 D40 -2.56337 -0.00002 0.00014 -0.00011 0.00003 -2.56335 D41 2.45059 0.00000 -0.00039 0.00004 -0.00035 2.45024 D42 -0.07494 -0.00000 0.00019 -0.00016 0.00003 -0.07491 D43 0.09986 0.00001 0.00044 -0.00003 0.00040 0.10027 D44 2.67355 0.00000 0.00030 -0.00005 0.00025 2.67380 D45 -2.36209 0.00001 0.00019 -0.00004 0.00015 -2.36194 D46 0.21159 0.00000 0.00005 -0.00005 0.00000 0.21159 D47 -2.85338 -0.00001 0.00098 -0.00014 0.00084 -2.85254 D48 0.30265 -0.00001 0.00069 0.00009 0.00079 0.30344 D49 -0.25803 0.00000 0.00039 0.00006 0.00046 -0.25758 D50 2.89800 0.00000 0.00011 0.00030 0.00040 2.89841 D51 2.32081 0.00000 0.00108 -0.00012 0.00095 2.32176 D52 -0.80634 0.00000 0.00079 0.00011 0.00090 -0.80544 D53 0.03181 -0.00000 -0.00134 0.00009 -0.00125 0.03056 D54 3.04277 -0.00000 -0.00098 0.00016 -0.00082 3.04194 D55 -2.51985 -0.00000 -0.00071 -0.00007 -0.00078 -2.52062 D56 0.49111 -0.00000 -0.00035 0.00000 -0.00035 0.49076 D57 1.19271 0.00000 -0.00146 0.00012 -0.00134 1.19137 D58 -2.07952 0.00000 -0.00111 0.00019 -0.00092 -2.08044 D59 -0.21427 -0.00001 -0.00057 -0.00006 -0.00063 -0.21490 D60 -2.56626 -0.00000 -0.00044 -0.00001 -0.00045 -2.56671 D61 2.31357 -0.00001 0.00017 -0.00022 -0.00005 2.31352 D62 -0.03841 -0.00001 0.00030 -0.00018 0.00012 -0.03829 D63 3.13312 0.00000 -0.00012 0.00017 0.00005 3.13317 D64 -0.20403 -0.00000 -0.00009 0.00001 -0.00008 -0.20412 D65 -0.02306 0.00000 0.00017 -0.00006 0.00010 -0.02296 D66 2.92297 -0.00000 0.00020 -0.00023 -0.00003 2.92294 D67 -2.84816 -0.00001 -0.00024 -0.00029 -0.00053 -2.84869 D68 0.46997 -0.00000 -0.00034 -0.00028 -0.00061 0.46935 D69 0.48507 -0.00001 -0.00024 -0.00015 -0.00039 0.48468 D70 -2.47999 -0.00000 -0.00033 -0.00014 -0.00047 -2.48046 D71 -0.25820 0.00002 0.00030 0.00022 0.00052 -0.25768 D72 2.69444 0.00001 0.00044 0.00019 0.00063 2.69507 D73 2.76687 -0.00001 0.00040 -0.00007 0.00033 2.76720 D74 -0.23954 -0.00001 0.00003 -0.00015 -0.00011 -0.23966 D75 -0.08952 -0.00001 -0.00003 -0.00027 -0.00030 -0.08982 D76 3.02474 -0.00001 0.00005 -0.00019 -0.00014 3.02461 D77 1.24895 -0.00000 0.00038 -0.00030 0.00008 1.24903 D78 -1.91997 0.00000 0.00046 -0.00022 0.00024 -1.91973 D79 -2.68649 -0.00000 0.00015 -0.00029 -0.00014 -2.68662 D80 0.42778 -0.00000 0.00023 -0.00021 0.00003 0.42780 D81 0.00564 -0.00001 0.00005 -0.00023 -0.00018 0.00546 D82 -3.13598 -0.00000 0.00006 -0.00011 -0.00005 -3.13603 D83 3.14137 -0.00000 -0.00019 -0.00004 -0.00023 3.14114 D84 -0.00025 -0.00000 -0.00018 0.00007 -0.00010 -0.00035 D85 -3.13133 -0.00000 -0.00117 -0.00024 -0.00140 -3.13274 D86 0.01032 -0.00001 -0.00113 -0.00030 -0.00143 0.00889 D87 0.01029 -0.00001 -0.00118 -0.00036 -0.00154 0.00875 D88 -3.13125 -0.00001 -0.00114 -0.00042 -0.00156 -3.13281 D89 -3.14081 -0.00000 -0.00003 -0.00008 -0.00010 -3.14091 D90 0.00163 -0.00000 -0.00009 -0.00010 -0.00019 0.00144 D91 0.00073 -0.00000 -0.00006 -0.00002 -0.00008 0.00065 D92 -3.14002 -0.00000 -0.00013 -0.00004 -0.00016 -3.14019 D93 3.14119 0.00000 0.00000 0.00008 0.00008 3.14128 D94 -0.00042 0.00000 0.00003 0.00006 0.00008 -0.00034 D95 -0.00034 0.00000 0.00004 0.00002 0.00006 -0.00028 D96 3.14123 0.00000 0.00006 -0.00000 0.00006 3.14129 D97 -0.00055 0.00000 0.00004 -0.00000 0.00004 -0.00051 D98 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14151 D99 3.14022 0.00000 0.00011 0.00002 0.00013 3.14034 D100 -0.00091 0.00000 0.00008 0.00001 0.00008 -0.00082 D101 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 D102 -3.14127 0.00000 -0.00003 0.00003 -0.00000 -3.14127 D103 3.14110 0.00000 0.00003 0.00002 0.00006 3.14116 D104 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00010 D105 0.00040 -0.00000 -0.00003 -0.00001 -0.00004 0.00036 D106 -3.14143 -0.00000 -0.00001 -0.00001 -0.00002 -3.14146 D107 -3.14154 -0.00000 0.00000 -0.00002 -0.00002 -3.14156 D108 -0.00019 -0.00000 0.00002 -0.00002 -0.00001 -0.00019 D109 -0.00022 -0.00000 0.00001 -0.00001 -0.00000 -0.00022 D110 3.14140 -0.00000 -0.00002 0.00002 -0.00000 3.14140 D111 -3.14156 -0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D112 0.00005 -0.00000 -0.00003 0.00002 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000225 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.005457 0.000006 NO RMS Displacement 0.001109 0.000004 NO Predicted change in Energy=-1.590267D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732609 5.275481 7.318897 2 9 0 -1.123370 7.884330 3.774002 3 9 0 3.837733 9.717298 3.962090 4 8 0 3.137334 5.676857 4.876518 5 1 0 3.373481 5.429638 3.956496 6 7 0 5.317906 7.405959 0.968835 7 7 0 4.492485 6.001569 2.517508 8 7 0 4.996289 7.111465 3.109288 9 7 0 2.017745 7.546502 8.472015 10 7 0 -0.452200 9.375545 15.435613 11 6 0 4.705792 6.228317 1.235741 12 6 0 5.478724 7.934643 2.169065 13 6 0 4.934224 7.257324 4.554283 14 6 0 3.530470 6.986135 5.059029 15 6 0 2.382337 8.044959 4.921587 16 6 0 1.045224 7.522862 4.567647 17 6 0 0.092454 8.351956 4.107464 18 6 0 0.287123 9.782194 4.196793 19 6 0 1.563238 10.219296 4.184944 20 6 0 2.592914 9.396334 4.385913 21 6 0 3.040978 7.613744 6.291828 22 6 0 2.291133 6.926857 7.363435 23 6 0 1.089503 5.481607 8.895291 24 6 0 1.333421 6.742892 9.357367 25 6 0 0.942494 7.292982 10.668466 26 6 0 0.255539 6.518792 11.610345 27 6 0 -0.105327 7.048950 12.836029 28 6 0 0.219076 8.374498 13.141764 29 6 0 0.905418 9.158064 12.210175 30 6 0 1.261112 8.617137 10.986594 31 6 0 -0.152413 8.928363 14.410891 32 1 0 4.409626 5.520237 0.475096 33 1 0 5.927027 8.889689 2.399442 34 1 0 0.836907 6.469471 4.695307 35 1 0 -0.574452 10.403548 4.435034 36 1 0 3.649320 8.417786 6.692002 37 1 0 0.578542 4.667271 9.386385 38 1 0 -0.002945 5.489560 11.390866 39 1 0 -0.637221 6.441053 13.558508 40 1 0 1.156813 10.185301 12.447438 41 1 0 1.792729 9.217751 10.259613 42 1 0 5.280417 8.253249 4.810824 43 1 0 5.594791 6.518531 5.014572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246808 0.000000 3 F 5.952264 5.292230 0.000000 4 O 2.845974 4.923625 4.201417 0.000000 5 H 3.744591 5.126450 4.312725 0.981490 0.000000 6 N 7.597143 7.041864 4.061130 4.797361 4.075874 7 N 5.585469 6.054866 4.040070 2.739854 1.910488 8 N 5.634115 6.203982 2.976557 2.938863 2.485923 9 N 2.562912 5.661454 5.325799 4.204361 5.168079 10 N 9.352272 11.775711 12.254062 11.749874 12.726985 11 C 6.837580 6.569953 4.512150 4.002427 3.132962 12 C 6.901108 6.794557 3.014241 4.232022 3.728540 13 C 4.671309 6.139742 2.757619 2.414648 2.476632 14 C 3.356433 4.910832 2.959213 1.379157 1.913872 15 C 3.720114 3.692253 2.415685 2.485952 2.958660 16 C 3.618370 2.337377 3.602826 2.807145 3.189965 17 C 4.740054 1.344656 3.989036 4.125397 4.396348 18 C 5.669870 2.402110 3.558950 5.043760 5.341170 19 C 5.855908 3.583128 2.339870 4.856934 5.125427 20 C 5.130687 4.058493 1.353594 3.790989 4.065509 21 C 2.869525 4.873855 3.238432 2.400817 3.214756 22 C 1.743839 5.045752 4.663441 2.909177 3.875613 23 C 1.714962 6.074330 7.059060 4.514673 5.441595 24 C 2.543227 6.205858 6.650390 4.946568 5.920801 25 C 3.989261 7.221573 7.696440 6.401238 7.377824 26 C 4.705750 8.073063 9.030967 7.372789 8.336019 27 C 6.079635 9.157216 10.070482 8.703523 9.673179 28 C 6.767605 9.476149 9.958123 9.171030 10.148479 29 C 6.299468 8.769687 8.771666 8.419191 9.386997 30 C 4.984072 7.631791 7.562604 7.035516 8.002782 31 C 8.197148 10.732016 11.212543 10.597122 11.574428 32 H 7.352818 6.861906 5.486484 4.584296 3.633448 33 H 7.406529 7.253155 2.737144 4.923473 4.573507 34 H 3.018463 2.587144 4.482292 2.439886 2.839244 35 H 6.319515 2.661716 4.490211 6.026100 6.368278 36 H 3.733746 5.619420 3.029299 3.327282 4.060555 37 H 2.444646 6.689156 8.096176 5.282573 6.154395 38 H 4.431581 8.062685 9.370768 7.234167 8.165397 39 H 6.775500 9.902320 11.083782 9.497801 10.455014 40 H 7.123188 9.258628 8.911088 9.031465 9.981285 41 H 4.918630 7.234970 6.640059 6.582067 7.521826 42 H 5.267302 6.497660 2.223764 3.351852 3.512699 43 H 4.665998 6.966930 3.798300 2.601263 2.690619 6 7 8 9 10 6 N 0.000000 7 N 2.247670 0.000000 8 N 2.184422 1.354951 0.000000 9 N 8.198080 6.630786 6.149783 0.000000 10 N 15.699078 14.237664 13.665664 7.611683 0.000000 11 C 1.353796 1.319030 2.091535 7.831147 15.431989 12 C 1.321333 2.197921 1.339546 7.201126 14.603197 13 C 3.608980 2.433209 1.453663 4.892658 12.324925 14 C 4.483399 2.890359 2.442504 3.775026 11.368572 15 C 4.964890 3.795756 3.314903 3.603738 10.970406 16 C 5.587569 4.289641 4.231663 4.023735 11.125979 17 C 6.168570 5.235700 5.155848 4.837852 11.387333 18 C 6.432338 5.898999 5.521929 5.125514 11.270450 19 C 5.688212 5.399080 4.754102 5.072414 11.460866 20 C 4.802457 4.315523 3.553394 4.522049 11.461633 21 C 5.793257 4.353330 3.768831 2.409303 9.945604 22 C 7.090966 5.402326 5.044771 1.299096 8.870288 23 C 9.187558 7.247536 7.169188 2.303169 7.766299 24 C 9.310383 7.570530 7.251961 1.377656 6.860349 25 C 10.641420 8.983780 8.579474 2.458624 5.385901 26 C 11.817629 10.044846 9.751612 3.743083 4.826449 27 C 13.052556 11.344989 10.983619 4.878485 3.505881 28 C 13.233153 11.694770 11.183363 5.072213 2.591225 29 C 12.202772 10.806402 10.185772 4.219982 3.506262 30 C 10.875661 9.434426 8.847064 2.835817 4.827463 31 C 14.592154 13.099381 12.551354 6.472200 1.157540 32 H 2.150511 2.099997 3.132913 8.589386 16.196228 33 H 2.149214 3.226932 2.128905 7.345936 14.521444 34 H 5.902792 4.280771 4.497563 4.100962 11.200948 35 H 7.464580 6.980558 6.605193 5.583853 11.049185 36 H 6.046703 4.896472 4.044334 2.567026 9.705179 37 H 10.040773 8.017529 8.055589 3.346243 7.734561 38 H 11.857604 9.960298 9.808540 4.102912 5.626961 39 H 13.960460 12.182394 11.890000 5.843224 3.488409 40 H 12.521891 11.279798 10.554198 4.848552 3.489100 41 H 10.100891 8.807537 8.113346 2.457481 5.644075 42 H 3.934486 3.309108 2.068725 4.954679 12.124710 43 H 4.151166 2.778067 2.083239 5.079950 12.382517 11 12 13 14 15 11 C 0.000000 12 C 2.092861 0.000000 13 C 3.481918 2.538603 0.000000 14 C 4.071020 3.612099 1.516192 0.000000 15 C 4.720603 4.144413 2.695814 1.567867 0.000000 16 C 5.116366 5.057537 3.898078 2.589591 1.478421 17 C 5.834340 5.739638 4.984035 3.819803 2.449614 18 C 6.397069 5.871783 5.300784 4.368145 2.816599 19 C 5.873786 4.961294 4.502582 3.884245 2.437480 20 C 4.942081 3.921588 3.175759 2.672294 1.468845 21 C 5.500457 4.800287 2.594317 1.467409 1.580290 22 C 6.623229 6.177204 3.871237 2.617204 2.687209 23 C 8.503166 8.397903 6.064603 4.789450 4.902297 24 C 8.809000 8.383048 6.024951 4.833414 4.740437 25 C 10.211377 9.655512 7.301946 6.185269 5.972037 26 C 11.292543 10.882282 8.498443 7.339163 7.182753 27 C 12.585189 12.072705 9.696794 8.585144 8.355771 28 C 12.903104 12.176103 9.860301 8.844404 8.506445 29 C 11.977665 11.101161 8.857583 7.921304 7.519562 30 C 10.613736 9.798105 7.530967 6.553333 6.194259 31 C 14.299545 13.511458 11.216906 10.236855 9.861656 32 H 1.080589 3.137174 4.464576 4.892260 5.500491 33 H 3.150955 1.079890 2.879863 4.054678 4.431660 34 H 5.195674 5.484077 4.174759 2.766679 2.218494 35 H 7.453121 6.918891 6.344956 5.377590 3.813434 36 H 5.973332 4.902765 2.750908 2.174937 2.208760 37 H 9.268444 9.315429 7.002110 5.728613 5.881910 38 H 11.218045 11.003124 8.616235 7.403845 7.353313 39 H 13.432931 13.013647 10.619952 9.481978 9.289061 40 H 12.407865 11.374943 9.227339 8.393896 7.919685 41 H 9.942480 8.982755 6.801695 5.919960 5.497054 42 H 4.148705 2.668281 1.085140 2.174741 2.907666 43 H 3.892828 3.180528 1.092716 2.117086 3.557877 16 17 18 19 20 16 C 0.000000 17 C 1.344223 0.000000 18 C 2.411810 1.446186 0.000000 19 C 2.772284 2.378270 1.348951 0.000000 20 C 2.436856 2.724071 2.345491 1.333375 0.000000 21 C 2.638957 3.743020 4.083511 3.662182 2.647810 22 C 3.118324 4.179288 4.711329 4.633875 3.880081 23 C 4.785101 5.670653 6.419871 6.697574 6.157907 24 C 4.861361 5.629438 6.079771 6.236358 5.774290 25 C 6.106013 6.700055 6.964785 7.140356 6.827770 26 C 7.157608 7.725303 8.100095 8.398832 8.120098 27 C 8.361490 8.827502 9.069787 9.363572 9.175793 28 C 8.655824 9.035216 9.055316 9.243088 9.129304 29 C 7.816756 8.183193 8.061397 8.121778 8.007715 30 C 6.515130 6.982729 6.957543 6.994328 6.778630 31 C 10.014950 10.322442 10.259143 10.448921 10.404614 32 H 5.663804 6.312741 7.000738 6.629182 5.798194 33 H 5.513740 6.103174 5.986280 4.898829 3.913957 34 H 1.081354 2.107966 3.394835 3.853468 3.427217 35 H 3.307459 2.181993 1.088647 2.160142 3.324019 36 H 3.477800 4.397212 4.403640 3.725925 2.718749 37 H 5.620714 6.456020 7.292408 7.671349 7.171223 38 H 7.196478 7.826261 8.382454 8.760631 8.430346 39 H 9.210674 9.669861 9.982952 10.343154 10.163855 40 H 8.318181 8.605183 8.306142 8.272553 8.226363 41 H 5.985807 6.441232 6.272418 6.160954 5.930644 42 H 4.304586 5.236355 5.258107 4.251410 2.951248 43 H 4.680490 5.870265 6.284234 5.535103 4.205737 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890024 2.424715 0.000000 24 C 3.615475 2.219644 1.365228 0.000000 25 C 4.864306 3.588329 2.539063 1.474586 0.000000 26 C 6.102804 4.727198 3.023700 2.507581 1.399434 27 C 7.283186 5.975552 4.406087 3.776872 2.419879 28 C 7.447382 6.306994 5.211429 4.269141 2.794676 29 C 6.478609 5.512657 4.953653 3.762281 2.420077 30 C 5.120111 4.128592 3.772869 2.484432 1.398609 31 C 8.822990 7.722926 6.621504 5.702815 4.228361 32 H 6.331693 7.342738 9.051209 9.479064 10.911847 33 H 5.010787 6.458611 8.787077 8.609452 9.786306 34 H 2.952316 3.072927 4.321984 4.696391 6.030584 35 H 4.929709 5.373499 6.847492 6.424154 7.129686 36 H 1.084760 2.125645 4.475298 3.908046 4.940076 37 H 4.931691 3.482961 1.079535 2.208820 2.944580 38 H 6.306966 4.852713 2.724225 2.737122 2.160567 39 H 8.228547 6.869512 5.064356 4.650175 3.402004 40 H 6.932136 6.144203 5.894660 4.629245 3.402379 41 H 4.458058 3.726185 4.039143 2.673937 2.143547 42 H 2.759969 4.148609 6.475232 6.207335 7.351983 43 H 3.058241 4.074070 6.035960 6.088471 7.362754 26 27 28 29 30 26 C 0.000000 27 C 1.383328 0.000000 28 C 2.406288 1.398495 0.000000 29 C 2.783505 2.421086 1.397462 0.000000 30 C 2.409003 2.783303 2.406132 1.384295 0.000000 31 C 3.716923 2.452467 1.433685 2.452533 3.717624 32 H 11.926748 13.248186 13.643753 12.775967 11.401557 33 H 11.073737 12.194259 12.175533 11.024476 9.776718 34 H 6.939608 8.215531 8.680638 7.981633 6.661284 35 H 8.201543 9.058153 8.975182 8.012121 7.034451 36 H 6.270090 7.329403 7.305332 6.207032 4.918007 37 H 2.911779 4.247366 5.289198 5.314872 4.316018 38 H 1.083652 2.128539 3.381983 3.867081 3.397501 39 H 2.144389 1.083709 2.155256 3.402923 3.867008 40 H 3.867339 3.403042 2.154169 1.083840 2.145713 41 H 3.387007 3.865778 3.390318 2.143730 1.082523 42 H 8.630830 9.739635 9.748664 8.643478 7.377490 43 H 8.485979 9.692672 9.919384 8.985213 7.671373 31 32 33 34 35 31 C 0.000000 32 H 15.054364 0.000000 33 H 13.462392 4.166392 0.000000 34 H 10.070624 5.610307 6.085867 0.000000 35 H 10.093167 8.023021 6.978871 4.187677 0.000000 36 H 8.619461 6.900998 4.882285 3.961362 5.184343 37 H 6.628488 9.737341 9.759737 5.031986 7.664864 38 H 4.579111 11.773944 11.294740 6.818804 8.535661 39 H 2.673631 14.053264 13.176112 8.984998 9.947014 40 H 2.673783 13.254455 11.198025 8.602631 8.200216 41 H 4.593521 10.782232 8.887200 6.279183 6.398076 42 H 11.051367 5.198669 2.576416 4.789571 6.248560 43 H 11.275125 4.796670 3.545656 4.768836 7.313603 36 37 38 39 40 36 H 0.000000 37 H 5.545785 0.000000 38 H 6.632712 2.243264 0.000000 39 H 8.332515 4.693718 2.450779 0.000000 40 H 6.516268 6.336647 4.950895 4.297956 0.000000 41 H 4.100576 4.789953 4.289941 4.949487 2.475302 42 H 2.495272 7.476806 8.879688 10.715618 8.891278 43 H 3.194651 6.906711 8.546962 10.575577 9.401508 41 42 43 41 H 0.000000 42 H 6.540912 0.000000 43 H 7.017971 1.774708 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202980 0.0637776 0.0616336 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4562540389 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000576 -0.000308 0.000207 Rot= 1.000000 0.000004 -0.000003 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2323 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3267 2664. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936524 A.U. after 8 cycles NFock= 8 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 0.000008559 0.000019091 -0.000009332 2 9 0.000016196 0.000019028 0.000002860 3 9 0.000009110 0.000010937 -0.000010834 4 8 -0.000007037 0.000031609 0.000050185 5 1 0.000014093 -0.000004486 -0.000028075 6 7 0.000013797 -0.000026540 0.000057817 7 7 -0.000006762 -0.000023820 0.000004363 8 7 0.000020158 -0.000017596 0.000034298 9 7 0.000003245 -0.000003754 -0.000003870 10 7 0.000012477 -0.000022965 -0.000041327 11 6 -0.000002410 0.000043108 -0.000030491 12 6 -0.000018316 0.000027603 -0.000060818 13 6 0.000013336 0.000004005 0.000001103 14 6 -0.000018913 -0.000050566 -0.000013141 15 6 0.000008851 0.000029690 -0.000019606 16 6 -0.000002213 -0.000029000 -0.000001052 17 6 -0.000016425 0.000002274 0.000008741 18 6 0.000006244 -0.000004291 -0.000012206 19 6 -0.000003890 0.000013749 0.000019489 20 6 -0.000013416 -0.000019796 0.000011171 21 6 -0.000001403 0.000008512 -0.000004911 22 6 -0.000000362 -0.000006298 0.000002363 23 6 -0.000009252 -0.000014218 0.000009504 24 6 0.000001669 0.000003071 -0.000006966 25 6 -0.000003239 -0.000013094 -0.000000265 26 6 -0.000010097 0.000004891 0.000015895 27 6 0.000006821 -0.000013427 -0.000025011 28 6 0.000001671 0.000009553 0.000005220 29 6 -0.000001316 -0.000024383 -0.000015177 30 6 0.000008368 0.000028081 0.000012563 31 6 -0.000015384 0.000026294 0.000043430 32 1 0.000000418 -0.000003218 0.000003576 33 1 0.000004683 -0.000002059 -0.000003946 34 1 0.000001206 0.000006053 0.000000157 35 1 -0.000005454 -0.000000234 -0.000007568 36 1 -0.000002441 -0.000003848 0.000006230 37 1 -0.000001261 0.000002088 0.000004519 38 1 -0.000003382 -0.000001021 -0.000004948 39 1 -0.000003867 0.000000071 0.000003818 40 1 0.000000599 0.000005325 0.000003198 41 1 -0.000001788 -0.000004653 -0.000000652 42 1 0.000002325 -0.000003636 -0.000001316 43 1 -0.000005196 -0.000002127 0.000001010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060818 RMS 0.000017023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048573 RMS 0.000008497 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= -1.82D-07 DEPred=-1.59D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.94D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00433 0.00910 0.01075 0.01170 Eigenvalues --- 0.01445 0.01458 0.01556 0.01699 0.01788 Eigenvalues --- 0.01804 0.01849 0.01944 0.02056 0.02114 Eigenvalues --- 0.02118 0.02129 0.02171 0.02178 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02327 Eigenvalues --- 0.02393 0.02437 0.02501 0.02520 0.02536 Eigenvalues --- 0.02611 0.02753 0.03021 0.03236 0.03483 Eigenvalues --- 0.04646 0.05152 0.05522 0.05782 0.06518 Eigenvalues --- 0.08555 0.08891 0.09252 0.11041 0.12498 Eigenvalues --- 0.13030 0.15831 0.15856 0.15954 0.15992 Eigenvalues --- 0.16000 0.16000 0.16007 0.16059 0.16111 Eigenvalues --- 0.16836 0.17743 0.17948 0.20423 0.21058 Eigenvalues --- 0.22032 0.22715 0.22947 0.23147 0.23372 Eigenvalues --- 0.23910 0.24174 0.24199 0.24694 0.24849 Eigenvalues --- 0.24992 0.25015 0.25742 0.25937 0.27321 Eigenvalues --- 0.29459 0.30167 0.30966 0.31298 0.32605 Eigenvalues --- 0.33233 0.33380 0.34494 0.34906 0.35007 Eigenvalues --- 0.35228 0.35278 0.35363 0.35418 0.35458 Eigenvalues --- 0.35475 0.35508 0.35660 0.35798 0.35843 Eigenvalues --- 0.35958 0.36059 0.36227 0.40356 0.42090 Eigenvalues --- 0.42189 0.42758 0.44348 0.46016 0.46468 Eigenvalues --- 0.46991 0.47853 0.48124 0.49084 0.49760 Eigenvalues --- 0.50370 0.51301 0.52225 0.52388 0.54495 Eigenvalues --- 0.55498 0.56304 0.57711 0.59748 0.61916 Eigenvalues --- 0.64208 0.65155 1.36642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.25231653D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98021 0.38700 -0.32677 -0.08943 -0.03543 RFO-DIIS coefs: 0.06360 0.02081 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00061678 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29538 -0.00001 -0.00006 0.00001 -0.00005 3.29533 R2 3.24081 0.00001 -0.00001 0.00003 0.00002 3.24083 R3 2.54103 -0.00002 0.00017 -0.00014 0.00004 2.54107 R4 2.55792 0.00001 -0.00015 0.00012 -0.00003 2.55789 R5 1.85475 0.00003 -0.00003 0.00008 0.00004 1.85479 R6 2.60623 -0.00003 -0.00004 -0.00003 -0.00007 2.60616 R7 2.55830 -0.00003 0.00002 -0.00007 -0.00005 2.55826 R8 2.49696 -0.00004 0.00011 -0.00011 -0.00000 2.49695 R9 2.56049 0.00002 -0.00006 0.00007 0.00001 2.56050 R10 2.49261 0.00001 0.00001 0.00002 0.00003 2.49263 R11 2.53138 0.00003 -0.00010 0.00011 0.00001 2.53139 R12 2.74703 -0.00000 0.00000 -0.00000 -0.00000 2.74702 R13 2.45494 -0.00001 0.00002 -0.00002 0.00000 2.45494 R14 2.60339 0.00000 -0.00003 0.00000 -0.00003 2.60337 R15 2.18743 -0.00005 -0.00007 0.00000 -0.00007 2.18737 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04070 -0.00000 0.00000 -0.00000 -0.00000 2.04070 R18 2.86519 0.00001 -0.00014 0.00012 -0.00002 2.86517 R19 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R20 2.06493 -0.00000 0.00004 -0.00003 0.00001 2.06495 R21 2.96284 0.00002 0.00022 -0.00003 0.00019 2.96303 R22 2.77300 -0.00001 -0.00001 0.00000 -0.00001 2.77299 R23 2.79381 0.00001 -0.00001 0.00001 0.00000 2.79381 R24 2.77571 -0.00000 0.00003 -0.00004 -0.00001 2.77570 R25 2.98631 0.00000 -0.00011 0.00006 -0.00004 2.98627 R26 2.54021 0.00001 -0.00004 0.00004 0.00000 2.54022 R27 2.04346 -0.00001 0.00001 -0.00002 -0.00001 2.04345 R28 2.73290 -0.00001 -0.00007 0.00002 -0.00006 2.73284 R29 2.54915 -0.00000 0.00004 -0.00002 0.00002 2.54917 R30 2.05725 0.00000 -0.00001 0.00002 0.00000 2.05725 R31 2.51971 0.00001 0.00009 -0.00004 0.00005 2.51976 R32 2.79170 -0.00000 -0.00001 0.00001 -0.00000 2.79170 R33 2.04990 -0.00000 0.00002 -0.00001 0.00001 2.04991 R34 2.57991 0.00000 -0.00001 0.00001 0.00001 2.57992 R35 2.04003 0.00000 0.00001 -0.00001 0.00000 2.04003 R36 2.78656 -0.00000 -0.00001 0.00001 0.00000 2.78657 R37 2.64455 0.00000 -0.00002 0.00001 -0.00000 2.64454 R38 2.64299 0.00001 -0.00008 0.00006 -0.00001 2.64298 R39 2.61411 -0.00002 0.00003 -0.00004 -0.00001 2.61410 R40 2.04781 0.00000 0.00002 -0.00001 0.00001 2.04782 R41 2.64277 0.00001 -0.00003 0.00003 -0.00000 2.64277 R42 2.04791 0.00000 -0.00000 0.00001 0.00001 2.04792 R43 2.64082 -0.00000 -0.00001 -0.00000 -0.00001 2.64081 R44 2.70927 0.00000 0.00002 0.00000 0.00002 2.70929 R45 2.61594 -0.00001 0.00006 -0.00005 0.00001 2.61594 R46 2.04816 0.00001 -0.00001 0.00002 0.00001 2.04817 R47 2.04567 -0.00000 0.00002 -0.00002 0.00000 2.04567 A1 1.55360 0.00001 -0.00000 -0.00001 -0.00001 1.55360 A2 1.86981 -0.00001 0.00010 -0.00007 0.00003 1.86984 A3 1.79671 0.00002 -0.00010 0.00012 0.00002 1.79673 A4 1.79617 -0.00001 -0.00008 0.00007 -0.00001 1.79616 A5 1.90788 -0.00001 0.00009 -0.00010 -0.00000 1.90788 A6 2.09493 0.00000 0.00000 0.00000 0.00000 2.09494 A7 2.28026 0.00001 -0.00011 0.00010 -0.00001 2.28025 A8 1.95488 -0.00000 0.00000 -0.00001 -0.00000 1.95487 A9 1.99790 0.00000 0.00008 -0.00008 0.00000 1.99790 A10 2.15934 0.00000 -0.00009 0.00009 -0.00000 2.15934 A11 2.12594 -0.00001 0.00000 -0.00000 0.00000 2.12594 A12 1.92608 -0.00001 -0.00000 -0.00001 -0.00001 1.92607 A13 2.21201 -0.00000 -0.00008 0.00003 -0.00005 2.21195 A14 2.14510 0.00001 0.00008 -0.00002 0.00006 2.14516 A15 1.93104 0.00000 -0.00002 0.00004 0.00002 1.93106 A16 1.88964 -0.00000 -0.00003 0.00003 -0.00000 1.88964 A17 1.90188 0.00000 -0.00003 0.00001 -0.00003 1.90186 A18 1.96149 0.00000 0.00000 0.00001 0.00001 1.96150 A19 1.87395 -0.00000 0.00012 -0.00012 0.00000 1.87395 A20 1.90506 0.00000 -0.00004 0.00003 -0.00001 1.90505 A21 1.97106 -0.00000 0.00007 -0.00004 0.00003 1.97109 A22 2.00509 -0.00000 -0.00006 0.00006 -0.00000 2.00508 A23 2.00658 -0.00000 -0.00001 -0.00003 -0.00004 2.00654 A24 2.12705 0.00001 0.00003 0.00002 0.00005 2.12711 A25 2.10833 0.00000 -0.00001 -0.00001 -0.00002 2.10831 A26 2.03174 -0.00001 -0.00007 -0.00000 -0.00008 2.03167 A27 2.15113 0.00002 -0.00004 0.00008 0.00003 2.15117 A28 1.94685 -0.00000 -0.00001 0.00003 0.00002 1.94688 A29 2.08079 -0.00000 0.00011 -0.00007 0.00005 2.08083 A30 2.10309 0.00000 0.00003 -0.00005 -0.00003 2.10307 A31 2.10039 -0.00001 -0.00003 -0.00002 -0.00005 2.10034 A32 2.08286 0.00000 0.00004 -0.00000 0.00004 2.08290 A33 2.09984 0.00000 -0.00001 0.00002 0.00001 2.09985 A34 2.10747 0.00001 -0.00012 0.00009 -0.00003 2.10744 A35 2.07255 -0.00002 0.00001 -0.00007 -0.00005 2.07250 A36 2.08682 0.00001 0.00011 -0.00002 0.00009 2.08691 A37 2.03449 0.00000 0.00002 0.00003 0.00005 2.03454 A38 2.06173 -0.00001 0.00008 -0.00009 -0.00001 2.06172 A39 2.17204 0.00001 -0.00010 0.00007 -0.00003 2.17200 A40 2.12848 -0.00000 -0.00006 -0.00001 -0.00006 2.12841 A41 2.05351 0.00001 0.00003 -0.00002 0.00001 2.05353 A42 2.11371 -0.00002 -0.00005 -0.00000 -0.00005 2.11366 A43 2.10842 0.00000 0.00003 0.00002 0.00005 2.10847 A44 2.18935 -0.00002 0.00002 -0.00004 -0.00002 2.18933 A45 2.02625 0.00001 -0.00007 0.00006 -0.00001 2.02625 A46 2.14634 -0.00001 0.00006 0.00000 0.00006 2.14640 A47 1.92981 0.00001 -0.00010 0.00007 -0.00003 1.92979 A48 1.94088 0.00000 0.00000 -0.00004 -0.00003 1.94085 A49 1.98896 0.00000 0.00001 0.00001 0.00002 1.98898 A50 2.19487 -0.00001 0.00003 -0.00002 0.00000 2.19488 A51 2.09907 0.00001 -0.00003 0.00001 -0.00002 2.09904 A52 1.93388 -0.00001 0.00001 -0.00002 -0.00001 1.93387 A53 2.10016 0.00001 -0.00012 0.00010 -0.00002 2.10014 A54 2.24914 0.00000 0.00010 -0.00008 0.00002 2.24916 A55 1.99341 0.00001 -0.00002 0.00001 -0.00000 1.99340 A56 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 A57 2.21207 -0.00001 0.00001 -0.00000 0.00001 2.21208 A58 2.12021 -0.00000 0.00001 0.00000 0.00001 2.12021 A59 2.08867 0.00000 0.00001 -0.00001 -0.00000 2.08867 A60 2.07431 0.00000 -0.00002 0.00001 -0.00001 2.07430 A61 2.10875 -0.00000 0.00001 -0.00000 0.00000 2.10875 A62 2.10158 -0.00000 -0.00000 -0.00002 -0.00002 2.10156 A63 2.07286 0.00000 -0.00001 0.00002 0.00001 2.07287 A64 2.09030 0.00000 0.00001 0.00000 0.00001 2.09031 A65 2.09874 0.00000 -0.00001 0.00003 0.00001 2.09875 A66 2.09415 -0.00000 0.00000 -0.00003 -0.00003 2.09412 A67 2.09399 -0.00000 -0.00002 -0.00001 -0.00003 2.09396 A68 2.09392 0.00000 0.00003 -0.00001 0.00002 2.09394 A69 2.09527 0.00000 -0.00001 0.00002 0.00001 2.09528 A70 2.09016 0.00001 -0.00001 0.00003 0.00003 2.09019 A71 2.09371 -0.00000 0.00001 -0.00004 -0.00002 2.09369 A72 2.09931 -0.00000 -0.00001 0.00000 -0.00000 2.09931 A73 2.10886 -0.00001 0.00002 -0.00003 -0.00001 2.10885 A74 2.07649 -0.00000 0.00003 -0.00003 -0.00001 2.07648 A75 2.09783 0.00001 -0.00005 0.00007 0.00002 2.09785 A76 3.14164 -0.00001 -0.00002 -0.00008 -0.00010 3.14154 A77 3.14175 0.00000 0.00001 0.00004 0.00006 3.14181 D1 0.00914 0.00000 0.00004 0.00003 0.00007 0.00921 D2 3.12506 0.00000 0.00007 0.00001 0.00008 3.12515 D3 -0.00787 -0.00000 -0.00004 -0.00002 -0.00006 -0.00793 D4 3.13906 0.00000 0.00008 -0.00002 0.00006 3.13912 D5 -0.81356 -0.00000 0.00043 -0.00016 0.00028 -0.81328 D6 1.73320 0.00001 0.00050 -0.00009 0.00041 1.73361 D7 2.95418 0.00000 0.00037 -0.00004 0.00033 2.95450 D8 -0.00801 -0.00001 -0.00003 -0.00017 -0.00020 -0.00822 D9 3.13400 -0.00000 -0.00001 -0.00002 -0.00004 3.13396 D10 0.00746 0.00001 0.00010 0.00019 0.00029 0.00775 D11 -3.13177 0.00000 -0.00003 0.00002 -0.00001 -3.13178 D12 -0.00018 0.00000 0.00010 0.00005 0.00015 -0.00002 D13 3.12691 -0.00000 -0.00052 0.00020 -0.00032 3.12659 D14 0.00518 0.00001 -0.00004 0.00007 0.00003 0.00521 D15 -3.13682 -0.00000 -0.00006 -0.00007 -0.00013 -3.13695 D16 -0.00485 -0.00001 -0.00013 -0.00016 -0.00029 -0.00514 D17 3.13449 0.00000 -0.00001 -0.00000 -0.00001 3.13448 D18 -3.12989 -0.00001 0.00057 -0.00033 0.00025 -3.12964 D19 0.00946 0.00001 0.00069 -0.00017 0.00053 0.00998 D20 -0.87104 0.00000 0.00004 -0.00010 -0.00006 -0.87110 D21 -3.02767 0.00000 0.00008 -0.00016 -0.00008 -3.02776 D22 1.18543 0.00000 0.00016 -0.00022 -0.00006 1.18537 D23 2.25250 -0.00000 -0.00072 0.00008 -0.00064 2.25186 D24 0.09587 -0.00000 -0.00069 0.00002 -0.00067 0.09520 D25 -1.97421 -0.00000 -0.00061 -0.00004 -0.00064 -1.97486 D26 -0.00772 -0.00000 -0.00003 -0.00003 -0.00006 -0.00778 D27 -3.12520 -0.00000 -0.00006 -0.00001 -0.00007 -3.12527 D28 0.00145 0.00000 -0.00000 0.00001 0.00001 0.00146 D29 -3.14024 -0.00000 -0.00000 -0.00001 -0.00001 -3.14025 D30 1.15008 0.00000 -0.00014 0.00004 -0.00010 1.14999 D31 -1.34976 -0.00000 -0.00017 -0.00004 -0.00022 -1.34997 D32 -2.65831 -0.00000 -0.00007 -0.00008 -0.00015 -2.65847 D33 -3.01848 0.00001 -0.00019 0.00011 -0.00008 -3.01856 D34 0.76486 -0.00000 -0.00023 0.00003 -0.00020 0.76466 D35 -0.54370 -0.00000 -0.00012 -0.00001 -0.00014 -0.54383 D36 -0.92341 0.00000 -0.00016 0.00008 -0.00008 -0.92348 D37 2.85994 -0.00000 -0.00020 -0.00000 -0.00020 2.85974 D38 1.55138 -0.00000 -0.00009 -0.00004 -0.00014 1.55125 D39 -0.03819 -0.00000 -0.00019 0.00004 -0.00016 -0.03835 D40 -2.56335 -0.00001 0.00003 -0.00016 -0.00013 -2.56348 D41 2.45024 0.00000 -0.00011 0.00009 -0.00003 2.45022 D42 -0.07491 -0.00000 0.00011 -0.00011 0.00000 -0.07491 D43 0.10027 0.00000 0.00023 -0.00010 0.00014 0.10040 D44 2.67380 -0.00000 0.00014 -0.00014 0.00000 2.67380 D45 -2.36194 0.00001 0.00013 0.00004 0.00017 -2.36177 D46 0.21159 0.00000 0.00004 -0.00000 0.00004 0.21163 D47 -2.85254 -0.00001 0.00026 -0.00014 0.00012 -2.85243 D48 0.30344 -0.00001 0.00013 -0.00002 0.00011 0.30355 D49 -0.25758 0.00000 0.00005 0.00005 0.00010 -0.25747 D50 2.89841 0.00000 -0.00008 0.00017 0.00009 2.89850 D51 2.32176 0.00000 0.00028 -0.00011 0.00017 2.32193 D52 -0.80544 0.00000 0.00015 0.00001 0.00016 -0.80528 D53 0.03056 0.00000 -0.00030 0.00014 -0.00017 0.03040 D54 3.04194 0.00000 -0.00021 0.00013 -0.00008 3.04187 D55 -2.52062 -0.00000 -0.00007 -0.00003 -0.00011 -2.52073 D56 0.49076 -0.00000 0.00002 -0.00004 -0.00002 0.49074 D57 1.19137 0.00000 -0.00033 0.00013 -0.00020 1.19117 D58 -2.08044 0.00000 -0.00024 0.00013 -0.00011 -2.08055 D59 -0.21490 0.00000 -0.00023 0.00010 -0.00013 -0.21503 D60 -2.56671 -0.00000 -0.00018 0.00006 -0.00011 -2.56682 D61 2.31352 -0.00000 0.00001 -0.00005 -0.00004 2.31348 D62 -0.03829 -0.00000 0.00006 -0.00009 -0.00002 -0.03831 D63 3.13317 -0.00000 -0.00001 0.00001 -0.00000 3.13317 D64 -0.20412 -0.00000 0.00002 -0.00000 0.00002 -0.20410 D65 -0.02296 -0.00000 0.00012 -0.00011 0.00001 -0.02295 D66 2.92294 -0.00000 0.00015 -0.00013 0.00003 2.92297 D67 -2.84869 -0.00000 -0.00016 -0.00003 -0.00019 -2.84888 D68 0.46935 -0.00000 -0.00013 -0.00011 -0.00024 0.46911 D69 0.48468 -0.00001 -0.00018 -0.00004 -0.00022 0.48447 D70 -2.48046 -0.00001 -0.00015 -0.00012 -0.00026 -2.48072 D71 -0.25768 0.00001 0.00028 0.00003 0.00031 -0.25737 D72 2.69507 0.00001 0.00027 0.00010 0.00037 2.69543 D73 2.76720 -0.00000 -0.00009 -0.00000 -0.00009 2.76711 D74 -0.23966 -0.00001 -0.00019 0.00001 -0.00019 -0.23985 D75 -0.08982 -0.00000 -0.00017 -0.00015 -0.00032 -0.09014 D76 3.02461 -0.00000 -0.00014 -0.00017 -0.00030 3.02430 D77 1.24903 -0.00000 0.00002 -0.00020 -0.00018 1.24885 D78 -1.91973 -0.00001 0.00006 -0.00022 -0.00016 -1.91989 D79 -2.68662 -0.00000 -0.00006 -0.00013 -0.00019 -2.68682 D80 0.42780 -0.00000 -0.00003 -0.00015 -0.00018 0.42762 D81 0.00546 0.00000 0.00003 0.00001 0.00004 0.00550 D82 -3.13603 0.00000 0.00003 0.00004 0.00007 -3.13596 D83 3.14114 -0.00000 -0.00010 0.00001 -0.00009 3.14104 D84 -0.00035 -0.00000 -0.00010 0.00003 -0.00007 -0.00042 D85 -3.13274 -0.00001 -0.00046 -0.00026 -0.00072 -3.13345 D86 0.00889 -0.00001 -0.00044 -0.00027 -0.00072 0.00817 D87 0.00875 -0.00001 -0.00046 -0.00028 -0.00074 0.00801 D88 -3.13281 -0.00001 -0.00045 -0.00030 -0.00074 -3.13355 D89 -3.14091 -0.00000 -0.00001 -0.00004 -0.00005 -3.14096 D90 0.00144 -0.00000 -0.00004 -0.00006 -0.00010 0.00134 D91 0.00065 -0.00000 -0.00002 -0.00003 -0.00005 0.00060 D92 -3.14019 -0.00000 -0.00005 -0.00005 -0.00009 -3.14028 D93 3.14128 0.00000 0.00000 0.00004 0.00004 3.14131 D94 -0.00034 0.00000 0.00001 0.00003 0.00004 -0.00030 D95 -0.00028 0.00000 0.00001 0.00003 0.00004 -0.00025 D96 3.14129 0.00000 0.00002 0.00002 0.00004 3.14133 D97 -0.00051 0.00000 0.00002 0.00001 0.00003 -0.00048 D98 3.14151 -0.00000 0.00001 -0.00001 0.00000 3.14151 D99 3.14034 0.00000 0.00004 0.00003 0.00007 3.14041 D100 -0.00082 0.00000 0.00003 0.00001 0.00004 -0.00078 D101 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D102 -3.14127 0.00000 -0.00001 0.00001 -0.00000 -3.14127 D103 3.14116 0.00000 0.00001 0.00003 0.00004 3.14120 D104 -0.00010 0.00000 -0.00000 0.00003 0.00002 -0.00008 D105 0.00036 -0.00000 -0.00001 -0.00001 -0.00002 0.00034 D106 -3.14146 -0.00000 -0.00000 -0.00001 -0.00002 -3.14148 D107 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D108 -0.00019 -0.00000 0.00001 -0.00002 -0.00001 -0.00020 D109 -0.00022 -0.00000 0.00000 -0.00001 -0.00000 -0.00022 D110 3.14140 -0.00000 -0.00001 0.00000 -0.00000 3.14140 D111 -3.14158 -0.00000 -0.00000 -0.00000 -0.00001 -3.14159 D112 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.003315 0.000006 NO RMS Displacement 0.000617 0.000004 NO Predicted change in Energy=-5.227078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732421 5.275627 7.318782 2 9 0 -1.123382 7.883837 3.773282 3 9 0 3.837349 9.717701 3.962357 4 8 0 3.137395 5.676996 4.876635 5 1 0 3.373927 5.429578 3.956740 6 7 0 5.317927 7.405872 0.969044 7 7 0 4.493064 6.001336 2.517868 8 7 0 4.996540 7.111451 3.109534 9 7 0 2.017649 7.546578 8.471999 10 7 0 -0.451473 9.375219 15.435980 11 6 0 4.706206 6.228079 1.236059 12 6 0 5.478456 7.934812 2.169198 13 6 0 4.934181 7.257575 4.554489 14 6 0 3.530387 6.986293 5.059047 15 6 0 2.382077 8.045057 4.921487 16 6 0 1.045110 7.522714 4.567354 17 6 0 0.092332 8.351670 4.106934 18 6 0 0.286716 9.781926 4.196121 19 6 0 1.562749 10.219315 4.184708 20 6 0 2.592512 9.396468 4.385867 21 6 0 3.040690 7.613934 6.291743 22 6 0 2.290940 6.926975 7.363370 23 6 0 1.089331 5.481714 8.895201 24 6 0 1.333336 6.742965 9.357334 25 6 0 0.942531 7.293008 10.668490 26 6 0 0.254840 6.519080 11.610046 27 6 0 -0.105844 7.049176 12.835806 28 6 0 0.219450 8.374408 13.141957 29 6 0 0.906492 9.157709 12.210670 30 6 0 1.262018 8.616854 10.987004 31 6 0 -0.151850 8.928216 14.411173 32 1 0 4.410329 5.519798 0.475486 33 1 0 5.926423 8.890057 2.399401 34 1 0 0.836903 6.469309 4.695045 35 1 0 -0.575076 10.403164 4.433890 36 1 0 3.648907 8.418071 6.691927 37 1 0 0.578423 4.667338 9.386286 38 1 0 -0.004399 5.490107 11.390218 39 1 0 -0.638315 6.441487 13.558043 40 1 0 1.158567 10.184712 12.448245 41 1 0 1.794174 9.217276 10.260256 42 1 0 5.280210 8.253588 4.810904 43 1 0 5.594776 6.518947 5.015020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246803 0.000000 3 F 5.952170 5.292226 0.000000 4 O 2.845897 4.923592 4.201564 0.000000 5 H 3.744538 5.126678 4.313095 0.981514 0.000000 6 N 7.596905 7.041495 4.061599 4.797187 4.075684 7 N 5.585389 6.055108 4.040777 2.739857 1.910426 8 N 5.634047 6.204078 2.977175 2.938831 2.485825 9 N 2.562906 5.661958 5.325594 4.204261 5.168049 10 N 9.352271 11.776851 12.253789 11.749749 12.726929 11 C 6.837402 6.569865 4.512767 4.002331 3.132838 12 C 6.900888 6.794111 3.014522 4.231845 3.728343 13 C 4.671263 6.139752 2.757876 2.414632 2.476543 14 C 3.356406 4.910840 2.959315 1.379121 1.913875 15 C 3.720057 3.692236 2.415674 2.486007 2.958924 16 C 3.618308 2.337374 3.602858 2.807132 3.190212 17 C 4.740032 1.344675 3.988997 4.125377 4.396595 18 C 5.669903 2.402063 3.558899 5.043800 5.341451 19 C 5.855874 3.583158 2.339842 4.857050 5.125808 20 C 5.130602 4.058470 1.353577 3.791072 4.065830 21 C 2.869505 4.873909 3.238293 2.400752 3.214762 22 C 1.743813 5.045980 4.663306 2.909087 3.875588 23 C 1.714973 6.074566 7.058905 4.514595 5.441552 24 C 2.543235 6.206342 6.650181 4.946471 5.920760 25 C 3.989273 7.222255 7.696189 6.401133 7.377780 26 C 4.705781 8.073223 9.030653 7.372723 8.335994 27 C 6.079660 9.157587 10.070149 8.703441 9.673144 28 C 6.767636 9.477126 9.957845 9.170931 10.148445 29 C 6.299468 8.771126 8.771442 8.419047 9.386935 30 C 4.984068 7.633166 7.562398 7.035368 8.002717 31 C 8.197189 10.733095 11.212259 10.597027 11.574400 32 H 7.352653 6.861931 5.487163 4.584233 3.633373 33 H 7.406353 7.252570 2.737162 4.923325 4.573341 34 H 3.018414 2.587133 4.482360 2.439877 2.839476 35 H 6.319714 2.661588 4.490178 6.026204 6.368583 36 H 3.733741 5.619487 3.029043 3.327225 4.060536 37 H 2.444647 6.689381 8.096034 5.282489 6.154333 38 H 4.431608 8.062245 9.370416 7.234125 8.165375 39 H 6.775544 9.902384 11.083426 9.497751 10.455001 40 H 7.123189 9.260469 8.910908 9.031309 9.981220 41 H 4.918606 7.236782 6.639919 6.581884 7.521740 42 H 5.267305 6.497643 2.223850 3.351836 3.512626 43 H 4.665935 6.966956 3.798509 2.601298 2.690511 6 7 8 9 10 6 N 0.000000 7 N 2.247660 0.000000 8 N 2.184415 1.354958 0.000000 9 N 8.197924 6.630771 6.149728 0.000000 10 N 15.698935 14.237597 13.665532 7.611671 0.000000 11 C 1.353771 1.319044 2.091542 7.831066 15.431912 12 C 1.321331 2.197930 1.339552 7.200917 14.602957 13 C 3.608970 2.433216 1.453662 4.892501 12.324632 14 C 4.483243 2.890410 2.442512 3.774989 11.368506 15 C 4.964833 3.796109 3.315148 3.603807 10.970548 16 C 5.587347 4.289915 4.231805 4.024010 11.126481 17 C 6.168284 5.235995 5.155988 4.838266 11.388181 18 C 6.432164 5.899386 5.522187 5.126016 11.271414 19 C 5.688349 5.399671 4.754549 5.072605 11.461271 20 C 4.802607 4.316068 3.553826 4.522061 11.461732 21 C 5.793119 4.353389 3.768858 2.409287 9.945572 22 C 7.090797 5.402319 5.044742 1.299097 8.870274 23 C 9.187348 7.247466 7.169118 2.303159 7.766290 24 C 9.310199 7.570481 7.251885 1.377642 6.860339 25 C 10.641244 8.983726 8.579380 2.458607 5.385891 26 C 11.817451 10.044814 9.751580 3.743072 4.826405 27 C 13.052378 11.344945 10.983559 4.878468 3.505830 28 C 13.233001 11.694721 11.183253 5.072211 2.591198 29 C 12.202616 10.806322 10.185594 4.219961 3.506281 30 C 10.875495 9.434344 8.846887 2.835792 4.827480 31 C 14.592012 13.099334 12.551239 6.472205 1.157504 32 H 2.150490 2.100012 3.132924 8.589352 16.196228 33 H 2.149184 3.226958 2.128946 7.345740 14.521203 34 H 5.902525 4.280959 4.497640 4.101225 11.201425 35 H 7.464342 6.980922 6.605468 5.584678 11.050699 36 H 6.046616 4.896527 4.044368 2.566936 9.705036 37 H 10.040539 8.017426 8.055498 3.346239 7.734575 38 H 11.857410 9.960277 9.808561 4.102896 5.626914 39 H 13.960291 12.182374 11.889986 5.843219 3.488315 40 H 12.521752 11.279711 10.553980 4.848536 3.489136 41 H 10.100724 8.807431 8.113105 2.457445 5.644112 42 H 3.934455 3.309116 2.068721 4.954572 12.124459 43 H 4.151288 2.778031 2.083223 5.079622 12.381916 11 12 13 14 15 11 C 0.000000 12 C 2.092858 0.000000 13 C 3.481926 2.538602 0.000000 14 C 4.070954 3.611909 1.516182 0.000000 15 C 4.720737 4.144250 2.695932 1.567967 0.000000 16 C 5.116368 5.057226 3.898119 2.589616 1.478423 17 C 5.834329 5.739244 4.984060 3.819817 2.449580 18 C 6.397162 5.871491 5.300915 4.368250 2.816630 19 C 5.874165 4.961250 4.502798 3.884392 2.437527 20 C 4.942437 3.921573 3.175958 2.672401 1.468837 21 C 5.500407 4.800109 2.594292 1.467405 1.580266 22 C 6.623134 6.177007 3.871154 2.617185 2.687231 23 C 8.503016 8.397691 6.064514 4.789425 4.902278 24 C 8.808885 8.382829 6.024801 4.833375 4.740468 25 C 10.211271 9.655283 7.301748 6.185218 5.972095 26 C 11.292428 10.882099 8.498381 7.339148 7.182658 27 C 12.585077 12.072502 9.696675 8.585111 8.355716 28 C 12.903027 12.175871 9.860051 8.844354 8.506560 29 C 11.977589 11.100878 8.857194 7.921211 7.519810 30 C 10.613651 9.797818 7.530582 6.553236 6.194512 31 C 14.299478 13.511223 11.216638 10.236807 9.861790 32 H 1.080591 3.137172 4.464589 4.892232 5.500696 33 H 3.150939 1.079889 2.879921 4.054506 4.431402 34 H 5.195601 5.483759 4.174781 2.766699 2.218517 35 H 7.453147 6.918587 6.345170 5.377793 3.813551 36 H 5.973311 4.902639 2.750877 2.174934 2.208723 37 H 9.268262 9.315206 7.002015 5.728581 5.881886 38 H 11.217903 11.002977 8.616305 7.403852 7.353063 39 H 13.432822 13.013481 10.619920 9.481974 9.288935 40 H 12.407812 11.374634 9.226851 8.393788 7.920050 41 H 9.942402 8.982420 6.801165 5.919823 5.497471 42 H 4.148697 2.668245 1.085139 2.174739 2.907729 43 H 3.892904 3.180708 1.092724 2.117085 3.557976 16 17 18 19 20 16 C 0.000000 17 C 1.344225 0.000000 18 C 2.411848 1.446157 0.000000 19 C 2.772368 2.378291 1.348962 0.000000 20 C 2.436872 2.724024 2.345480 1.333399 0.000000 21 C 2.638973 3.743055 4.083649 3.662229 2.647764 22 C 3.118446 4.179475 4.711595 4.633968 3.880060 23 C 4.785174 5.670816 6.420075 6.697591 6.157836 24 C 4.861583 5.629806 6.080198 6.236481 5.774260 25 C 6.106320 6.700569 6.965369 7.140544 6.827762 26 C 7.157605 7.725379 8.100213 8.398691 8.119904 27 C 8.361593 8.827739 9.070071 9.363519 9.175641 28 C 8.656264 9.035946 9.056136 9.243400 9.129356 29 C 7.817461 8.184320 8.062677 8.122423 8.007947 30 C 6.515834 6.983828 6.958785 6.994966 6.778865 31 C 10.015434 10.323245 10.260041 10.449277 10.404689 32 H 5.663900 6.312846 7.000932 6.629668 5.798630 33 H 5.513335 6.102635 5.985810 4.898561 3.913753 34 H 1.081349 2.107972 3.394858 3.853548 3.427246 35 H 3.307538 2.181962 1.088649 2.160136 3.324058 36 H 3.477821 4.397252 4.403802 3.725948 2.718666 37 H 5.620771 6.456171 7.292593 7.671360 7.171152 38 H 7.196140 7.825863 8.382093 8.760179 8.429979 39 H 9.210616 9.669855 9.982975 10.342924 10.163610 40 H 8.319107 8.606647 8.307822 8.273488 8.226753 41 H 5.986799 6.442741 6.274152 6.161974 5.931096 42 H 4.304598 5.236342 5.258209 4.251556 2.951365 43 H 4.680535 5.870297 6.284355 5.535285 4.205894 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.890007 2.424696 0.000000 24 C 3.615451 2.219629 1.365233 0.000000 25 C 4.864275 3.588315 2.539073 1.474587 0.000000 26 C 6.102787 4.727191 3.023721 2.507586 1.399433 27 C 7.283158 5.975539 4.406105 3.776874 2.419877 28 C 7.447358 6.306996 5.211460 4.269159 2.794693 29 C 6.478560 5.512638 4.953656 3.762275 2.420067 30 C 5.120058 4.128570 3.772872 2.484425 1.398603 31 C 8.822969 7.722934 6.621546 5.702841 4.228387 32 H 6.331680 7.342677 9.051081 9.478989 10.911793 33 H 5.010616 6.458438 8.786903 8.609255 9.786091 34 H 2.952336 3.073051 4.322079 4.696623 6.030894 35 H 4.930029 5.373992 6.847935 6.424904 7.130669 36 H 1.084764 2.125624 4.475270 3.907972 4.939968 37 H 4.931671 3.482939 1.079537 2.208837 2.944617 38 H 6.306953 4.852698 2.724230 2.737117 2.160560 39 H 8.228537 6.869512 5.064388 4.650189 3.402011 40 H 6.932085 6.144190 5.894668 4.629244 3.402374 41 H 4.457982 3.726151 4.039134 2.673921 2.143538 42 H 2.759980 4.148580 6.475201 6.207239 7.351835 43 H 3.058165 4.073889 6.035784 6.088164 7.362355 26 27 28 29 30 26 C 0.000000 27 C 1.383324 0.000000 28 C 2.406293 1.398494 0.000000 29 C 2.783480 2.421060 1.397455 0.000000 30 C 2.408992 2.783295 2.406148 1.384298 0.000000 31 C 3.716941 2.452486 1.433694 2.452543 3.717648 32 H 11.926654 13.248107 13.643744 12.775986 11.401562 33 H 11.073588 12.194083 12.175300 11.024171 9.776412 34 H 6.939633 8.215656 8.681069 7.982290 6.661938 35 H 8.201956 9.058786 8.976500 8.014019 7.036272 36 H 6.270068 7.329344 7.305201 6.206805 4.917767 37 H 2.911832 4.247419 5.289262 5.314904 4.316049 38 H 1.083657 2.128547 3.381994 3.867061 3.397490 39 H 2.144397 1.083714 2.155243 3.402896 3.867005 40 H 3.867319 3.403017 2.154153 1.083844 2.145718 41 H 3.386996 3.865771 3.390336 2.143745 1.082524 42 H 8.630828 9.739571 9.748452 8.643112 7.377129 43 H 8.485828 9.692416 9.918869 8.984456 7.670632 31 32 33 34 35 31 C 0.000000 32 H 15.054374 0.000000 33 H 13.462152 4.166369 0.000000 34 H 10.071097 5.610314 6.085492 0.000000 35 H 10.094591 8.023123 6.978405 4.187732 0.000000 36 H 8.619325 6.901007 4.882175 3.961386 5.184724 37 H 6.628566 9.737173 9.759560 5.032062 7.665278 38 H 4.579138 11.773788 11.294649 6.818502 8.535473 39 H 2.673631 14.053171 13.175984 8.984975 9.947313 40 H 2.673772 13.254521 11.197672 8.603475 8.202629 41 H 4.593547 10.782269 8.886821 6.280068 6.400485 42 H 11.051134 5.198668 2.576438 4.789577 6.248776 43 H 11.274572 4.796726 3.545929 4.768878 7.313817 36 37 38 39 40 36 H 0.000000 37 H 5.545759 0.000000 38 H 6.632764 2.243296 0.000000 39 H 8.332509 4.693785 2.450803 0.000000 40 H 6.515981 6.336685 4.950880 4.297925 0.000000 41 H 4.100211 4.789970 4.289926 4.949485 2.475323 42 H 2.495286 7.476771 8.879825 10.715646 8.890791 43 H 3.194542 6.906534 8.547072 10.575475 9.400565 41 42 43 41 H 0.000000 42 H 6.540380 0.000000 43 H 7.016983 1.774709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202663 0.0637766 0.0616341 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4396189758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000189 -0.000149 0.000093 Rot= 1.000000 0.000002 -0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35769627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2996. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1674 192. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3302 1209. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936528 A.U. after 7 cycles NFock= 7 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 -0.000002567 0.000015282 -0.000002639 2 9 0.000024240 0.000020391 0.000003505 3 9 0.000023269 0.000003573 -0.000011442 4 8 -0.000004732 0.000014479 0.000022121 5 1 0.000006110 0.000000231 -0.000013303 6 7 -0.000009107 0.000001211 0.000045797 7 7 -0.000000084 -0.000020488 -0.000000260 8 7 -0.000010161 0.000003904 0.000027448 9 7 0.000003098 0.000001535 -0.000009002 10 7 -0.000010463 0.000015250 0.000034843 11 6 0.000008732 0.000016559 -0.000016700 12 6 0.000017438 0.000006841 -0.000059213 13 6 0.000020181 0.000002664 -0.000005478 14 6 -0.000026548 -0.000023090 0.000007533 15 6 0.000014959 0.000010503 -0.000028914 16 6 0.000005543 -0.000011800 0.000001940 17 6 -0.000035739 -0.000014818 -0.000000275 18 6 0.000008687 0.000006903 -0.000002751 19 6 0.000006117 0.000007632 0.000008690 20 6 -0.000029327 -0.000019923 0.000016364 21 6 0.000007484 0.000008888 0.000000977 22 6 0.000006155 0.000003893 -0.000001821 23 6 -0.000004125 -0.000017791 0.000008693 24 6 -0.000005294 -0.000004632 -0.000002797 25 6 -0.000004310 -0.000015025 -0.000000823 26 6 -0.000010004 -0.000001626 0.000012304 27 6 0.000000524 -0.000016074 -0.000014144 28 6 0.000002360 0.000011926 0.000000967 29 6 0.000002973 -0.000012046 -0.000015313 30 6 0.000007767 0.000030448 0.000015039 31 6 0.000008782 -0.000019198 -0.000036355 32 1 -0.000001565 -0.000001985 0.000005478 33 1 0.000001751 -0.000002339 0.000002825 34 1 0.000002146 0.000003989 0.000000656 35 1 -0.000005425 -0.000003202 -0.000004160 36 1 -0.000002969 -0.000005644 0.000004783 37 1 -0.000000743 0.000003835 0.000005494 38 1 -0.000002935 0.000001826 -0.000002520 39 1 -0.000002484 -0.000000515 0.000000282 40 1 0.000000806 0.000003047 0.000001081 41 1 -0.000002307 -0.000004117 0.000001521 42 1 0.000000950 -0.000001926 -0.000000906 43 1 -0.000009182 0.000001430 0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059213 RMS 0.000013760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039563 RMS 0.000006711 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= -4.79D-08 DEPred=-5.23D-08 R= 9.17D-01 Trust test= 9.17D-01 RLast= 2.45D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00381 0.00792 0.01074 0.01164 Eigenvalues --- 0.01448 0.01478 0.01569 0.01696 0.01803 Eigenvalues --- 0.01812 0.01847 0.01943 0.02061 0.02110 Eigenvalues --- 0.02118 0.02124 0.02171 0.02177 0.02207 Eigenvalues --- 0.02209 0.02230 0.02235 0.02239 0.02332 Eigenvalues --- 0.02388 0.02420 0.02495 0.02512 0.02536 Eigenvalues --- 0.02607 0.02921 0.03252 0.03417 0.03923 Eigenvalues --- 0.04748 0.05468 0.05575 0.05853 0.06527 Eigenvalues --- 0.08556 0.08963 0.09260 0.11037 0.12551 Eigenvalues --- 0.13090 0.15739 0.15855 0.15941 0.15994 Eigenvalues --- 0.16000 0.16000 0.16007 0.16083 0.16210 Eigenvalues --- 0.16737 0.17764 0.17889 0.20390 0.21097 Eigenvalues --- 0.22021 0.22765 0.22917 0.23180 0.23382 Eigenvalues --- 0.23865 0.24155 0.24353 0.24641 0.24901 Eigenvalues --- 0.24995 0.25023 0.25694 0.25957 0.27413 Eigenvalues --- 0.29591 0.30298 0.31084 0.31253 0.32537 Eigenvalues --- 0.33195 0.33289 0.34523 0.34946 0.34999 Eigenvalues --- 0.35239 0.35282 0.35387 0.35449 0.35473 Eigenvalues --- 0.35486 0.35545 0.35685 0.35788 0.35821 Eigenvalues --- 0.35959 0.36066 0.36248 0.40371 0.42161 Eigenvalues --- 0.42749 0.43751 0.44129 0.46009 0.46527 Eigenvalues --- 0.47019 0.47734 0.48085 0.49093 0.49774 Eigenvalues --- 0.50226 0.51305 0.52255 0.53110 0.53752 Eigenvalues --- 0.55476 0.55823 0.56412 0.58798 0.60531 Eigenvalues --- 0.64304 0.65154 1.50214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.53011306D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.79272 -0.58891 -0.29051 -0.01307 0.11017 RFO-DIIS coefs: -0.01040 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071218 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29533 -0.00000 -0.00005 0.00002 -0.00003 3.29530 R2 3.24083 0.00000 0.00003 -0.00001 0.00002 3.24085 R3 2.54107 -0.00003 0.00001 -0.00003 -0.00003 2.54104 R4 2.55789 0.00002 -0.00002 0.00004 0.00002 2.55791 R5 1.85479 0.00001 0.00008 -0.00003 0.00004 1.85484 R6 2.60616 -0.00002 -0.00007 0.00002 -0.00006 2.60610 R7 2.55826 -0.00001 -0.00007 0.00003 -0.00004 2.55821 R8 2.49695 -0.00004 -0.00003 -0.00003 -0.00006 2.49690 R9 2.56050 0.00001 0.00002 0.00000 0.00002 2.56052 R10 2.49263 0.00000 0.00004 -0.00002 0.00002 2.49265 R11 2.53139 0.00003 0.00004 0.00001 0.00005 2.53144 R12 2.74702 -0.00000 0.00001 -0.00003 -0.00002 2.74700 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45493 R14 2.60337 0.00001 -0.00003 0.00004 0.00000 2.60337 R15 2.18737 0.00004 -0.00009 0.00007 -0.00002 2.18735 R16 2.04202 -0.00000 0.00000 -0.00001 -0.00000 2.04202 R17 2.04070 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86517 0.00002 0.00001 0.00001 0.00002 2.86519 R19 2.05062 -0.00000 0.00000 -0.00001 -0.00000 2.05061 R20 2.06495 -0.00001 0.00001 -0.00001 -0.00000 2.06494 R21 2.96303 -0.00000 0.00013 -0.00009 0.00004 2.96307 R22 2.77299 -0.00001 0.00001 -0.00002 -0.00001 2.77299 R23 2.79381 0.00000 0.00002 0.00001 0.00003 2.79384 R24 2.77570 -0.00001 -0.00003 -0.00001 -0.00004 2.77566 R25 2.98627 0.00001 -0.00000 0.00002 0.00002 2.98629 R26 2.54022 0.00001 0.00001 0.00000 0.00001 2.54023 R27 2.04345 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73284 0.00000 -0.00005 0.00005 -0.00000 2.73284 R29 2.54917 0.00000 0.00001 -0.00002 -0.00000 2.54917 R30 2.05725 0.00000 0.00001 -0.00001 0.00000 2.05725 R31 2.51976 0.00000 0.00005 -0.00003 0.00001 2.51977 R32 2.79170 -0.00000 -0.00000 -0.00000 -0.00000 2.79170 R33 2.04991 -0.00000 0.00000 -0.00001 -0.00000 2.04990 R34 2.57992 -0.00000 0.00001 -0.00001 0.00000 2.57992 R35 2.04003 -0.00000 0.00000 -0.00000 0.00000 2.04003 R36 2.78657 -0.00000 0.00001 -0.00001 -0.00000 2.78656 R37 2.64454 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64298 0.00002 0.00000 0.00002 0.00002 2.64300 R39 2.61410 -0.00002 -0.00002 -0.00000 -0.00002 2.61408 R40 2.04782 -0.00000 0.00001 -0.00001 0.00000 2.04782 R41 2.64277 0.00001 0.00000 0.00001 0.00002 2.64279 R42 2.04792 0.00000 0.00001 -0.00001 0.00001 2.04793 R43 2.64081 0.00000 -0.00001 0.00001 -0.00000 2.64080 R44 2.70929 -0.00000 0.00002 -0.00002 0.00000 2.70929 R45 2.61594 -0.00002 -0.00001 -0.00001 -0.00002 2.61593 R46 2.04817 0.00000 0.00002 -0.00001 0.00001 2.04818 R47 2.04567 -0.00000 -0.00000 -0.00001 -0.00001 2.04567 A1 1.55360 0.00001 -0.00001 0.00004 0.00003 1.55362 A2 1.86984 -0.00001 0.00001 -0.00003 -0.00002 1.86982 A3 1.79673 0.00002 0.00003 0.00000 0.00004 1.79677 A4 1.79616 -0.00001 0.00001 -0.00003 -0.00003 1.79613 A5 1.90788 -0.00001 -0.00003 0.00004 0.00000 1.90788 A6 2.09494 -0.00000 0.00003 -0.00006 -0.00003 2.09491 A7 2.28025 0.00001 -0.00000 0.00002 0.00002 2.28027 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00001 0.00002 0.00001 1.99791 A10 2.15934 0.00001 0.00001 0.00002 0.00003 2.15937 A11 2.12594 -0.00001 0.00000 -0.00004 -0.00004 2.12590 A12 1.92607 -0.00000 0.00000 -0.00002 -0.00002 1.92604 A13 2.21195 0.00000 -0.00007 0.00006 -0.00000 2.21195 A14 2.14516 0.00000 0.00006 -0.00004 0.00003 2.14519 A15 1.93106 0.00000 0.00006 -0.00007 -0.00001 1.93105 A16 1.88964 -0.00000 -0.00002 0.00001 -0.00001 1.88963 A17 1.90186 0.00000 -0.00002 0.00002 0.00000 1.90186 A18 1.96150 0.00000 -0.00001 0.00002 0.00001 1.96151 A19 1.87395 -0.00000 -0.00001 -0.00001 -0.00002 1.87393 A20 1.90505 0.00000 -0.00000 0.00002 0.00002 1.90507 A21 1.97109 0.00001 0.00003 -0.00001 0.00003 1.97112 A22 2.00508 -0.00000 0.00001 0.00001 0.00002 2.00510 A23 2.00654 -0.00000 -0.00003 0.00001 -0.00002 2.00651 A24 2.12711 -0.00000 0.00002 -0.00002 -0.00000 2.12711 A25 2.10831 -0.00000 -0.00003 -0.00001 -0.00004 2.10827 A26 2.03167 -0.00000 -0.00006 0.00006 0.00000 2.03167 A27 2.15117 0.00000 0.00007 -0.00004 0.00004 2.15120 A28 1.94688 0.00000 0.00003 -0.00002 0.00001 1.94689 A29 2.08083 -0.00000 0.00000 -0.00002 -0.00002 2.08081 A30 2.10307 0.00000 -0.00005 0.00002 -0.00003 2.10304 A31 2.10034 -0.00000 -0.00007 0.00003 -0.00005 2.10030 A32 2.08290 -0.00000 0.00004 -0.00002 0.00002 2.08292 A33 2.09985 0.00000 0.00003 -0.00000 0.00003 2.09988 A34 2.10744 0.00001 -0.00001 0.00004 0.00003 2.10747 A35 2.07250 -0.00001 -0.00008 0.00002 -0.00006 2.07243 A36 2.08691 -0.00000 0.00010 -0.00005 0.00005 2.08696 A37 2.03454 0.00000 0.00006 -0.00004 0.00002 2.03456 A38 2.06172 -0.00001 -0.00003 -0.00002 -0.00005 2.06167 A39 2.17200 0.00001 -0.00002 0.00006 0.00004 2.17204 A40 2.12841 -0.00000 -0.00007 0.00004 -0.00002 2.12839 A41 2.05353 -0.00000 0.00002 -0.00002 0.00000 2.05353 A42 2.11366 -0.00000 -0.00005 0.00002 -0.00002 2.11363 A43 2.10847 0.00001 0.00004 -0.00003 0.00001 2.10848 A44 2.18933 -0.00000 -0.00002 -0.00003 -0.00005 2.18928 A45 2.02625 0.00001 0.00002 0.00001 0.00003 2.02627 A46 2.14640 0.00000 0.00004 0.00001 0.00005 2.14645 A47 1.92979 0.00000 -0.00000 0.00005 0.00004 1.92983 A48 1.94085 -0.00000 -0.00004 0.00000 -0.00004 1.94081 A49 1.98898 -0.00001 0.00003 -0.00003 -0.00001 1.98897 A50 2.19488 -0.00000 0.00001 -0.00001 -0.00000 2.19488 A51 2.09904 0.00001 -0.00003 0.00004 0.00001 2.09905 A52 1.93387 -0.00001 -0.00001 -0.00003 -0.00004 1.93383 A53 2.10014 0.00001 0.00000 0.00004 0.00005 2.10019 A54 2.24916 -0.00000 0.00001 -0.00001 -0.00001 2.24915 A55 1.99340 0.00001 -0.00000 0.00002 0.00002 1.99342 A56 2.07770 0.00000 -0.00001 0.00001 0.00000 2.07770 A57 2.21208 -0.00001 0.00001 -0.00003 -0.00002 2.21206 A58 2.12021 -0.00001 0.00001 -0.00002 -0.00001 2.12021 A59 2.08867 0.00000 -0.00000 0.00000 -0.00000 2.08867 A60 2.07430 0.00000 -0.00000 0.00001 0.00001 2.07431 A61 2.10875 -0.00000 0.00000 -0.00001 -0.00000 2.10875 A62 2.10156 0.00000 -0.00002 0.00000 -0.00001 2.10155 A63 2.07287 0.00000 0.00002 0.00000 0.00002 2.07289 A64 2.09031 -0.00000 0.00002 -0.00001 0.00000 2.09032 A65 2.09875 0.00000 0.00002 -0.00000 0.00002 2.09876 A66 2.09412 0.00000 -0.00004 0.00002 -0.00002 2.09410 A67 2.09396 0.00000 -0.00004 0.00003 -0.00001 2.09395 A68 2.09394 -0.00000 0.00002 -0.00002 -0.00000 2.09394 A69 2.09528 0.00000 0.00002 -0.00001 0.00001 2.09530 A70 2.09019 0.00000 0.00004 -0.00002 0.00002 2.09021 A71 2.09369 -0.00000 -0.00004 0.00002 -0.00002 2.09367 A72 2.09931 -0.00000 -0.00000 0.00000 0.00000 2.09931 A73 2.10885 -0.00000 -0.00002 0.00000 -0.00002 2.10883 A74 2.07648 0.00000 -0.00001 -0.00000 -0.00001 2.07647 A75 2.09785 0.00000 0.00003 0.00000 0.00003 2.09789 A76 3.14154 0.00000 -0.00014 0.00009 -0.00005 3.14149 A77 3.14181 0.00000 0.00011 -0.00017 -0.00006 3.14175 D1 0.00921 -0.00000 -0.00001 -0.00007 -0.00008 0.00913 D2 3.12515 -0.00000 0.00001 -0.00007 -0.00005 3.12509 D3 -0.00793 0.00000 0.00002 0.00007 0.00009 -0.00784 D4 3.13912 0.00000 0.00007 0.00006 0.00012 3.13924 D5 -0.81328 0.00000 0.00011 0.00007 0.00019 -0.81310 D6 1.73361 -0.00000 0.00022 0.00004 0.00025 1.73386 D7 2.95450 0.00000 0.00017 0.00008 0.00025 2.95476 D8 -0.00822 0.00000 -0.00014 0.00017 0.00003 -0.00819 D9 3.13396 0.00000 -0.00001 0.00004 0.00004 3.13400 D10 0.00775 -0.00000 0.00017 -0.00024 -0.00007 0.00768 D11 -3.13178 -0.00000 0.00001 -0.00003 -0.00002 -3.13180 D12 -0.00002 -0.00000 0.00006 -0.00013 -0.00007 -0.00009 D13 3.12659 -0.00000 -0.00027 0.00001 -0.00026 3.12633 D14 0.00521 0.00000 0.00005 -0.00003 0.00002 0.00524 D15 -3.13695 0.00000 -0.00008 0.00010 0.00002 -3.13693 D16 -0.00514 0.00000 -0.00015 0.00025 0.00009 -0.00505 D17 3.13448 0.00000 0.00001 0.00004 0.00005 3.13453 D18 -3.12964 0.00000 0.00023 0.00009 0.00031 -3.12933 D19 0.00998 0.00000 0.00038 -0.00012 0.00027 0.01025 D20 -0.87110 0.00000 0.00008 -0.00017 -0.00010 -0.87120 D21 -3.02776 -0.00000 0.00006 -0.00017 -0.00010 -3.02786 D22 1.18537 -0.00000 0.00009 -0.00021 -0.00012 1.18525 D23 2.25186 0.00000 -0.00033 -0.00000 -0.00034 2.25152 D24 0.09520 0.00000 -0.00035 0.00001 -0.00034 0.09486 D25 -1.97486 -0.00000 -0.00032 -0.00004 -0.00036 -1.97522 D26 -0.00778 0.00000 -0.00000 0.00005 0.00005 -0.00773 D27 -3.12527 0.00000 -0.00002 0.00005 0.00002 -3.12524 D28 0.00146 0.00000 0.00001 0.00000 0.00002 0.00147 D29 -3.14025 -0.00000 -0.00003 -0.00004 -0.00007 -3.14032 D30 1.14999 0.00000 -0.00013 0.00006 -0.00007 1.14992 D31 -1.34997 0.00000 -0.00024 0.00009 -0.00015 -1.35012 D32 -2.65847 -0.00000 -0.00019 0.00006 -0.00013 -2.65859 D33 -3.01856 0.00000 -0.00012 0.00005 -0.00007 -3.01863 D34 0.76466 0.00000 -0.00023 0.00008 -0.00015 0.76451 D35 -0.54383 -0.00000 -0.00018 0.00005 -0.00013 -0.54396 D36 -0.92348 0.00000 -0.00014 0.00008 -0.00006 -0.92354 D37 2.85974 0.00000 -0.00025 0.00011 -0.00014 2.85960 D38 1.55125 -0.00000 -0.00020 0.00008 -0.00011 1.55113 D39 -0.03835 0.00000 -0.00008 0.00008 -0.00001 -0.03836 D40 -2.56348 -0.00000 -0.00017 0.00007 -0.00010 -2.56357 D41 2.45022 0.00000 0.00004 0.00004 0.00008 2.45029 D42 -0.07491 -0.00000 -0.00005 0.00004 -0.00001 -0.07492 D43 0.10040 -0.00000 0.00007 -0.00001 0.00006 0.10046 D44 2.67380 -0.00000 -0.00003 -0.00005 -0.00008 2.67372 D45 -2.36177 -0.00000 0.00010 -0.00000 0.00010 -2.36167 D46 0.21163 -0.00000 0.00001 -0.00004 -0.00003 0.21159 D47 -2.85243 -0.00000 -0.00005 -0.00008 -0.00013 -2.85256 D48 0.30355 -0.00000 0.00000 -0.00010 -0.00010 0.30345 D49 -0.25747 0.00000 0.00005 -0.00009 -0.00004 -0.25751 D50 2.89850 0.00000 0.00010 -0.00011 -0.00001 2.89849 D51 2.32193 0.00000 -0.00001 -0.00010 -0.00011 2.32182 D52 -0.80528 0.00000 0.00005 -0.00013 -0.00008 -0.80536 D53 0.03040 0.00000 0.00003 0.00023 0.00026 0.03066 D54 3.04187 0.00000 0.00012 0.00007 0.00019 3.04206 D55 -2.52073 0.00000 -0.00002 0.00020 0.00018 -2.52055 D56 0.49074 0.00000 0.00007 0.00004 0.00011 0.49084 D57 1.19117 0.00000 0.00001 0.00023 0.00024 1.19141 D58 -2.08055 0.00000 0.00010 0.00007 0.00017 -2.08038 D59 -0.21503 0.00000 -0.00007 0.00015 0.00007 -0.21496 D60 -2.56682 -0.00000 -0.00005 0.00007 0.00002 -2.56680 D61 2.31348 0.00000 -0.00011 0.00011 0.00001 2.31349 D62 -0.03831 0.00000 -0.00008 0.00004 -0.00004 -0.03835 D63 3.13317 -0.00000 0.00005 -0.00007 -0.00002 3.13315 D64 -0.20410 0.00000 0.00005 0.00002 0.00007 -0.20403 D65 -0.02295 -0.00000 -0.00001 -0.00005 -0.00005 -0.02300 D66 2.92297 0.00000 -0.00000 0.00004 0.00004 2.92301 D67 -2.84888 0.00000 -0.00024 0.00018 -0.00006 -2.84894 D68 0.46911 -0.00000 -0.00029 0.00017 -0.00013 0.46899 D69 0.48447 -0.00000 -0.00025 0.00010 -0.00016 0.48431 D70 -2.48072 -0.00000 -0.00031 0.00008 -0.00023 -2.48095 D71 -0.25737 0.00000 0.00038 -0.00016 0.00023 -0.25714 D72 2.69543 0.00000 0.00044 -0.00015 0.00029 2.69573 D73 2.76711 -0.00000 -0.00019 -0.00009 -0.00028 2.76684 D74 -0.23985 -0.00000 -0.00028 0.00008 -0.00020 -0.24005 D75 -0.09014 -0.00000 -0.00030 -0.00020 -0.00050 -0.09064 D76 3.02430 -0.00000 -0.00027 -0.00020 -0.00047 3.02384 D77 1.24885 -0.00001 -0.00021 -0.00026 -0.00047 1.24838 D78 -1.91989 -0.00001 -0.00019 -0.00025 -0.00044 -1.92033 D79 -2.68682 -0.00000 -0.00022 -0.00017 -0.00039 -2.68721 D80 0.42762 -0.00000 -0.00020 -0.00016 -0.00036 0.42727 D81 0.00550 -0.00000 -0.00002 -0.00006 -0.00008 0.00542 D82 -3.13596 -0.00000 0.00002 -0.00001 0.00002 -3.13595 D83 3.14104 -0.00000 -0.00008 -0.00004 -0.00012 3.14093 D84 -0.00042 -0.00000 -0.00003 0.00001 -0.00002 -0.00044 D85 -3.13345 -0.00000 -0.00053 -0.00016 -0.00069 -3.13415 D86 0.00817 -0.00000 -0.00054 -0.00016 -0.00070 0.00747 D87 0.00801 -0.00001 -0.00058 -0.00022 -0.00079 0.00721 D88 -3.13355 -0.00001 -0.00059 -0.00021 -0.00080 -3.13435 D89 -3.14096 -0.00000 -0.00005 -0.00000 -0.00006 -3.14102 D90 0.00134 -0.00000 -0.00008 -0.00002 -0.00010 0.00124 D91 0.00060 -0.00000 -0.00004 -0.00001 -0.00005 0.00055 D92 -3.14028 -0.00000 -0.00007 -0.00003 -0.00010 -3.14038 D93 3.14131 0.00000 0.00004 0.00000 0.00005 3.14136 D94 -0.00030 0.00000 0.00004 0.00000 0.00004 -0.00026 D95 -0.00025 0.00000 0.00003 0.00001 0.00004 -0.00021 D96 3.14133 0.00000 0.00003 0.00001 0.00004 3.14136 D97 -0.00048 0.00000 0.00002 0.00000 0.00002 -0.00046 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14041 0.00000 0.00005 0.00002 0.00007 3.14048 D100 -0.00078 0.00000 0.00003 0.00001 0.00005 -0.00073 D101 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 D102 -3.14127 0.00000 0.00000 0.00001 0.00001 -3.14126 D103 3.14120 0.00000 0.00003 0.00001 0.00004 3.14124 D104 -0.00008 0.00000 0.00002 0.00001 0.00004 -0.00004 D105 0.00034 -0.00000 -0.00002 -0.00001 -0.00002 0.00032 D106 -3.14148 -0.00000 -0.00002 -0.00000 -0.00002 -3.14149 D107 -3.14157 -0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D108 -0.00020 -0.00000 -0.00001 -0.00001 -0.00002 -0.00021 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00000 -0.00022 D110 3.14140 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 -3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D112 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.003612 0.000006 NO RMS Displacement 0.000712 0.000004 NO Predicted change in Energy=-2.721942D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731817 5.276042 7.318492 2 9 0 -1.123510 7.883369 3.772577 3 9 0 3.836870 9.717836 3.961873 4 8 0 3.137513 5.677174 4.876852 5 1 0 3.374445 5.429568 3.957086 6 7 0 5.318092 7.405671 0.969351 7 7 0 4.493794 6.001070 2.518411 8 7 0 4.996827 7.111509 3.109875 9 7 0 2.017377 7.546816 8.471926 10 7 0 -0.450463 9.374660 15.436571 11 6 0 4.706841 6.227703 1.236558 12 6 0 5.478481 7.934877 2.169373 13 6 0 4.934119 7.257983 4.554768 14 6 0 3.530256 6.986539 5.059081 15 6 0 2.381793 8.045126 4.921169 16 6 0 1.044941 7.522523 4.566927 17 6 0 0.092097 8.351339 4.106369 18 6 0 0.286259 9.781633 4.195410 19 6 0 1.562222 10.219230 4.184219 20 6 0 2.592075 9.396506 4.385464 21 6 0 3.040261 7.614294 6.291596 22 6 0 2.290529 6.927304 7.363215 23 6 0 1.088953 5.481961 8.895037 24 6 0 1.333080 6.743164 9.357242 25 6 0 0.942505 7.293078 10.668519 26 6 0 0.254123 6.519348 11.609734 27 6 0 -0.106278 7.049292 12.835630 28 6 0 0.219979 8.374183 13.142269 29 6 0 0.907678 9.157285 12.211303 30 6 0 1.262929 8.616598 10.987495 31 6 0 -0.151017 8.927826 14.411648 32 1 0 4.411226 5.519163 0.476124 33 1 0 5.926116 8.890326 2.399374 34 1 0 0.836881 6.469102 4.694675 35 1 0 -0.575718 10.402744 4.432847 36 1 0 3.648297 8.418555 6.691802 37 1 0 0.578114 4.667559 9.386152 38 1 0 -0.005916 5.490665 11.389488 39 1 0 -0.639292 6.441774 13.557614 40 1 0 1.160478 10.184028 12.449260 41 1 0 1.795589 9.216855 10.260985 42 1 0 5.279896 8.254129 4.811003 43 1 0 5.594739 6.519591 5.015635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.246386 0.000000 3 F 5.952115 5.292113 0.000000 4 O 2.845786 4.923722 4.201575 0.000000 5 H 3.744443 5.127064 4.313131 0.981537 0.000000 6 N 7.596597 7.041343 4.061443 4.796998 4.075451 7 N 5.585245 6.055583 4.040975 2.739826 1.910324 8 N 5.633977 6.204311 2.977305 2.938805 2.485722 9 N 2.562883 5.662360 5.325830 4.204144 5.167994 10 N 9.352231 11.778187 12.254292 11.749580 12.726832 11 C 6.837131 6.570055 4.512784 4.002201 3.132662 12 C 6.900749 6.794056 3.014446 4.231761 3.728198 13 C 4.671296 6.139853 2.757962 2.414640 2.476471 14 C 3.356356 4.910899 2.959368 1.379091 1.913852 15 C 3.719873 3.692232 2.415668 2.486015 2.959046 16 C 3.617954 2.337388 3.602825 2.807174 3.190447 17 C 4.739606 1.344661 3.988924 4.125453 4.396912 18 C 5.669535 2.402008 3.558854 5.043867 5.341737 19 C 5.855556 3.583134 2.339841 4.857114 5.126071 20 C 5.130392 4.058421 1.353586 3.791094 4.065982 21 C 2.869489 4.873895 3.238376 2.400706 3.214754 22 C 1.743796 5.046028 4.663406 2.908987 3.875539 23 C 1.714984 6.074649 7.059022 4.514479 5.441469 24 C 2.543214 6.206721 6.650386 4.946333 5.920675 25 C 3.989252 7.222941 7.696486 6.400985 7.377692 26 C 4.705757 8.073380 9.030846 7.372578 8.335890 27 C 6.079623 9.158023 10.070407 8.703277 9.673029 28 C 6.767607 9.478238 9.958261 9.170768 10.148350 29 C 6.299433 8.772724 8.771971 8.418879 9.386849 30 C 4.984050 7.634642 7.562887 7.035214 8.002644 31 C 8.197161 10.734360 11.212723 10.596863 11.574306 32 H 7.352302 6.862170 5.487183 4.584072 3.633185 33 H 7.406276 7.252370 2.736992 4.923266 4.573220 34 H 3.018066 2.587189 4.482321 2.439928 2.839700 35 H 6.319394 2.661444 4.490195 6.026296 6.368879 36 H 3.733768 5.619470 3.029225 3.327178 4.060507 37 H 2.444688 6.689484 8.096146 5.282389 6.154258 38 H 4.431567 8.061724 9.370456 7.233973 8.165242 39 H 6.775525 9.902506 11.083630 9.497605 10.454894 40 H 7.123169 9.262530 8.911573 9.031155 9.981161 41 H 4.918570 7.238699 6.640528 6.581716 7.521667 42 H 5.267388 6.497646 2.223912 3.351841 3.512558 43 H 4.666019 6.967062 3.798590 2.601324 2.690424 6 7 8 9 10 6 N 0.000000 7 N 2.247656 0.000000 8 N 2.184396 1.354971 0.000000 9 N 8.197761 6.630710 6.149652 0.000000 10 N 15.698841 14.237473 13.665368 7.611670 0.000000 11 C 1.353749 1.319053 2.091536 7.830954 15.431834 12 C 1.321301 2.197964 1.339578 7.200834 14.602873 13 C 3.608942 2.433201 1.453652 4.892335 12.324272 14 C 4.483070 2.890425 2.442510 3.774948 11.368445 15 C 4.964636 3.796307 3.315242 3.604025 10.971008 16 C 5.587130 4.290200 4.231942 4.024332 11.127255 17 C 6.168160 5.236440 5.156215 4.838600 11.389250 18 C 6.432106 5.899858 5.522445 5.126380 11.272626 19 C 5.688414 5.400176 4.754857 5.072809 11.462095 20 C 4.802544 4.316411 3.554037 4.522256 11.462306 21 C 5.792955 4.353409 3.768858 2.409292 9.945583 22 C 7.090590 5.402259 5.044689 1.299095 8.870269 23 C 9.187099 7.247329 7.169032 2.303176 7.766245 24 C 9.309992 7.570364 7.251780 1.377644 6.860323 25 C 10.641067 8.983607 8.579254 2.458608 5.385876 26 C 11.817238 10.044679 9.751488 3.743073 4.826378 27 C 13.052179 11.344798 10.983437 4.878458 3.505808 28 C 13.232865 11.694593 11.183093 5.072206 2.591191 29 C 12.202516 10.806205 10.185399 4.219951 3.506301 30 C 10.875381 9.434238 8.846705 2.835791 4.827489 31 C 14.591897 13.099208 12.551071 6.472203 1.157495 32 H 2.150485 2.099997 3.132912 8.589223 16.196168 33 H 2.149154 3.226999 2.128986 7.345689 14.521151 34 H 5.902241 4.281143 4.497714 4.101545 11.202136 35 H 7.464266 6.981386 6.605737 5.585215 11.052356 36 H 6.046536 4.896559 4.044392 2.566841 9.704893 37 H 10.040278 8.017273 8.055407 3.346253 7.734490 38 H 11.857132 9.960116 9.808495 4.102882 5.626892 39 H 13.960082 12.182233 11.889897 5.843221 3.488260 40 H 12.521715 11.279623 10.553771 4.848541 3.489160 41 H 10.100637 8.807328 8.112878 2.457427 5.644143 42 H 3.934416 3.309110 2.068706 4.954461 12.124162 43 H 4.151396 2.777962 2.083216 5.079238 12.381106 11 12 13 14 15 11 C 0.000000 12 C 2.092849 0.000000 13 C 3.481904 2.538627 0.000000 14 C 4.070856 3.611833 1.516194 0.000000 15 C 4.720723 4.144154 2.695961 1.567990 0.000000 16 C 5.116388 5.057131 3.898183 2.589649 1.478436 17 C 5.834510 5.739209 4.984141 3.819852 2.449566 18 C 6.397403 5.871499 5.300995 4.368294 2.816637 19 C 5.874489 4.961346 4.502885 3.884434 2.437523 20 C 4.942587 3.921576 3.176022 2.672430 1.468818 21 C 5.500321 4.800043 2.594268 1.467401 1.580274 22 C 6.622985 6.176911 3.871084 2.617148 2.687274 23 C 8.502797 8.397578 6.064445 4.789393 4.902334 24 C 8.808716 8.382720 6.024639 4.833322 4.740638 25 C 10.211128 9.655178 7.301518 6.185161 5.972367 26 C 11.292234 10.882007 8.498264 7.339099 7.182750 27 C 12.584896 12.072400 9.696485 8.585047 8.355889 28 C 12.902917 12.175766 9.859725 8.844287 8.506951 29 C 11.977526 11.100761 8.856755 7.921133 7.520371 30 C 10.613582 9.797699 7.530169 6.553164 6.195059 31 C 14.299387 13.511125 11.216286 10.236742 9.862225 32 H 1.080590 3.137164 4.464555 4.892115 5.500682 33 H 3.150927 1.079889 2.879987 4.054453 4.431257 34 H 5.195521 5.483621 4.174837 2.766731 2.218536 35 H 7.453367 6.918599 6.345289 5.377885 3.813620 36 H 5.973277 4.902641 2.750851 2.174944 2.208761 37 H 9.268027 9.315088 7.001953 5.728556 5.881947 38 H 11.217634 11.002878 8.616308 7.403797 7.352931 39 H 13.432624 13.013399 10.619809 9.481929 9.289020 40 H 12.407816 11.374529 9.226327 8.393720 7.920775 41 H 9.942369 8.982279 6.800622 5.919728 5.498202 42 H 4.148669 2.668252 1.085138 2.174757 2.907717 43 H 3.892941 3.180843 1.092721 2.117078 3.557977 16 17 18 19 20 16 C 0.000000 17 C 1.344232 0.000000 18 C 2.411887 1.446156 0.000000 19 C 2.772412 2.378307 1.348961 0.000000 20 C 2.436875 2.723996 2.345470 1.333406 0.000000 21 C 2.638979 3.743010 4.083611 3.662148 2.647733 22 C 3.118493 4.179476 4.711611 4.633920 3.880062 23 C 4.785225 5.670837 6.420124 6.697575 6.157864 24 C 4.861846 5.630091 6.080513 6.236642 5.774414 25 C 6.106764 6.701113 6.965967 7.140907 6.828050 26 C 7.157716 7.725473 8.100355 8.398722 8.119984 27 C 8.361861 8.828062 9.070456 9.363723 9.175828 28 C 8.656927 9.036833 9.057129 9.244050 9.129820 29 C 7.818426 8.185639 8.064150 8.123437 8.008631 30 C 6.516765 6.985063 6.960145 6.995897 6.779505 31 C 10.016174 10.324254 10.261176 10.450034 10.405219 32 H 5.663920 6.313064 7.001220 6.630039 5.798796 33 H 5.513169 6.102468 5.985663 4.898492 3.913643 34 H 1.081344 2.107989 3.394894 3.853588 3.427245 35 H 3.307596 2.181933 1.088651 2.160158 3.324105 36 H 3.477848 4.397219 4.403777 3.725870 2.718674 37 H 5.620826 6.456203 7.292650 7.671351 7.171182 38 H 7.195839 7.825400 8.381679 8.759811 8.429799 39 H 9.210707 9.669922 9.983094 10.342938 10.163686 40 H 8.320345 8.608369 8.309767 8.274874 8.227664 41 H 5.988032 6.444400 6.276006 6.163302 5.931981 42 H 4.304609 5.236336 5.258197 4.251539 2.951354 43 H 4.680584 5.870360 6.284396 5.535320 4.205918 21 22 23 24 25 21 C 0.000000 22 C 1.477302 0.000000 23 C 3.890033 2.424723 0.000000 24 C 3.615456 2.219631 1.365234 0.000000 25 C 4.864280 3.588314 2.539061 1.474585 0.000000 26 C 6.102792 4.727188 3.023688 2.507582 1.399434 27 C 7.283153 5.975525 4.406061 3.776857 2.419865 28 C 7.447358 6.306989 5.211433 4.269150 2.794686 29 C 6.478555 5.512627 4.953634 3.762262 2.420054 30 C 5.120058 4.128569 3.772876 2.484432 1.398614 31 C 8.822974 7.722930 6.621518 5.702834 4.228381 32 H 6.331574 7.342495 9.050800 9.478788 10.911632 33 H 5.010569 6.458379 8.786851 8.609193 9.786027 34 H 2.952373 3.073133 4.322156 4.696899 6.031327 35 H 4.930083 5.374115 6.848093 6.425395 7.131523 36 H 1.084762 2.125596 4.475273 3.907906 4.939867 37 H 4.931703 3.482971 1.079537 2.208834 2.944588 38 H 6.306941 4.852677 2.724169 2.737095 2.160554 39 H 8.228544 6.869511 5.064355 4.650185 3.402010 40 H 6.932096 6.144195 5.894663 4.629245 3.402373 41 H 4.457966 3.726135 4.039131 2.673913 2.143537 42 H 2.759983 4.148562 6.475204 6.207146 7.351672 43 H 3.058072 4.073716 6.035606 6.087797 7.361838 26 27 28 29 30 26 C 0.000000 27 C 1.383311 0.000000 28 C 2.406292 1.398502 0.000000 29 C 2.783475 2.421059 1.397453 0.000000 30 C 2.409010 2.783304 2.406150 1.384288 0.000000 31 C 3.716938 2.452493 1.433695 2.452550 3.717651 32 H 11.926406 13.247888 13.643640 12.775962 11.401526 33 H 11.073562 12.194040 12.175228 11.024062 9.776301 34 H 6.939754 8.215919 8.681690 7.983173 6.662796 35 H 8.202263 9.059403 8.977874 8.015985 7.038065 36 H 6.270045 7.329279 7.305057 6.206578 4.917538 37 H 2.911771 4.247345 5.289209 5.314860 4.316038 38 H 1.083659 2.128548 3.382003 3.867058 3.397503 39 H 2.144398 1.083718 2.155241 3.402892 3.867017 40 H 3.867320 3.403017 2.154145 1.083851 2.145714 41 H 3.387003 3.865776 3.390345 2.143753 1.082521 42 H 8.630795 9.739463 9.748188 8.642710 7.376752 43 H 8.485536 9.691981 9.918151 8.983519 7.669754 31 32 33 34 35 31 C 0.000000 32 H 15.054297 0.000000 33 H 13.462083 4.166356 0.000000 34 H 10.071784 5.610213 6.085314 0.000000 35 H 10.096149 8.023381 6.978272 4.187784 0.000000 36 H 8.619174 6.900956 4.882209 3.961432 5.184804 37 H 6.628508 9.736867 9.759506 5.032145 7.665436 38 H 4.579146 11.773422 11.294638 6.818224 8.535107 39 H 2.673619 14.052912 13.175975 8.985073 9.947598 40 H 2.673767 13.254596 11.197552 8.604591 8.205187 41 H 4.593563 10.782299 8.886664 6.281168 6.402860 42 H 11.050841 5.198634 2.576490 4.789597 6.248822 43 H 11.273791 4.796741 3.546127 4.768939 7.313895 36 37 38 39 40 36 H 0.000000 37 H 5.545766 0.000000 38 H 6.632802 2.243201 0.000000 39 H 8.332494 4.693721 2.450825 0.000000 40 H 6.515709 6.336656 4.950884 4.297917 0.000000 41 H 4.099862 4.789955 4.289922 4.949494 2.475346 42 H 2.495307 7.476779 8.879922 10.715626 8.890281 43 H 3.194407 6.906371 8.547048 10.575188 9.399444 41 42 43 41 H 0.000000 42 H 6.539842 0.000000 43 H 7.015872 1.774717 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202419 0.0637744 0.0616339 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4315294445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000108 -0.000055 0.000012 Rot= 1.000000 0.000001 -0.000007 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3304 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2820. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3304 318. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936532 A.U. after 6 cycles NFock= 6 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 0.000000102 -0.000002345 0.000005217 2 9 0.000015045 0.000011166 0.000002766 3 9 0.000017221 0.000002531 -0.000005064 4 8 -0.000001309 -0.000001614 -0.000006160 5 1 -0.000001994 0.000000569 0.000002017 6 7 0.000006777 0.000000442 0.000013119 7 7 0.000001239 0.000004114 -0.000008017 8 7 0.000000332 0.000006988 0.000016895 9 7 0.000003001 0.000003196 -0.000001934 10 7 -0.000013249 0.000024555 0.000054680 11 6 -0.000002883 -0.000006753 -0.000007853 12 6 -0.000002717 0.000001992 -0.000023914 13 6 0.000017304 0.000000146 -0.000004927 14 6 -0.000018017 0.000002093 0.000015755 15 6 0.000013168 -0.000006240 -0.000022777 16 6 0.000005002 0.000006092 0.000002134 17 6 -0.000023165 -0.000016391 -0.000005634 18 6 0.000006390 0.000009416 0.000003731 19 6 0.000008940 0.000004435 -0.000000001 20 6 -0.000023869 -0.000014004 0.000009938 21 6 0.000006411 0.000006319 0.000007461 22 6 -0.000000444 0.000006750 -0.000004673 23 6 -0.000005045 -0.000005583 -0.000003404 24 6 -0.000001077 -0.000005084 0.000001993 25 6 -0.000001731 -0.000006663 -0.000000441 26 6 -0.000006404 -0.000003766 0.000001759 27 6 -0.000003162 -0.000008110 0.000000601 28 6 0.000003477 0.000004794 -0.000000781 29 6 0.000003587 0.000001852 -0.000006183 30 6 0.000003880 0.000012427 0.000008252 31 6 0.000009215 -0.000029742 -0.000058509 32 1 -0.000000289 -0.000000608 0.000002422 33 1 -0.000000089 -0.000002656 0.000006036 34 1 0.000001531 0.000001256 -0.000000211 35 1 -0.000001857 -0.000002055 -0.000000466 36 1 -0.000003184 -0.000003138 0.000002850 37 1 -0.000000647 0.000003080 0.000001398 38 1 -0.000003086 0.000003131 -0.000000243 39 1 -0.000001165 -0.000000482 -0.000002007 40 1 0.000000510 -0.000000513 -0.000000279 41 1 -0.000001314 -0.000001795 0.000001621 42 1 0.000000022 -0.000001658 0.000001394 43 1 -0.000006457 0.000001857 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058509 RMS 0.000010759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061441 RMS 0.000005336 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -3.56D-08 DEPred=-2.72D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00299 0.00669 0.01063 0.01137 Eigenvalues --- 0.01447 0.01522 0.01579 0.01709 0.01803 Eigenvalues --- 0.01812 0.01852 0.01967 0.02050 0.02106 Eigenvalues --- 0.02118 0.02126 0.02170 0.02177 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02333 Eigenvalues --- 0.02396 0.02470 0.02485 0.02513 0.02540 Eigenvalues --- 0.02640 0.02980 0.03350 0.03564 0.04572 Eigenvalues --- 0.04793 0.05483 0.05739 0.05967 0.06538 Eigenvalues --- 0.08670 0.09003 0.09243 0.10920 0.12682 Eigenvalues --- 0.13051 0.15392 0.15853 0.15977 0.15997 Eigenvalues --- 0.16000 0.16001 0.16008 0.16088 0.16205 Eigenvalues --- 0.16658 0.17708 0.17872 0.20342 0.21167 Eigenvalues --- 0.22031 0.22805 0.22948 0.23315 0.23496 Eigenvalues --- 0.23806 0.24120 0.24335 0.24700 0.24974 Eigenvalues --- 0.25000 0.25098 0.25648 0.25971 0.27559 Eigenvalues --- 0.29235 0.30288 0.30890 0.31288 0.32463 Eigenvalues --- 0.33270 0.33460 0.34446 0.34970 0.35002 Eigenvalues --- 0.35244 0.35291 0.35350 0.35396 0.35471 Eigenvalues --- 0.35477 0.35562 0.35666 0.35812 0.35911 Eigenvalues --- 0.35963 0.36160 0.36268 0.40386 0.42159 Eigenvalues --- 0.42746 0.43535 0.45938 0.46218 0.46647 Eigenvalues --- 0.46983 0.47429 0.48147 0.49173 0.49620 Eigenvalues --- 0.49963 0.50852 0.51940 0.52324 0.54276 Eigenvalues --- 0.54861 0.56053 0.57002 0.58713 0.61052 Eigenvalues --- 0.64975 0.65279 1.55034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.82981796D-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: 1.65842 -0.33067 -0.32774 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078895 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00001 -0.00004 0.00003 -0.00001 3.29529 R2 3.24085 -0.00000 0.00002 -0.00001 0.00001 3.24086 R3 2.54104 -0.00002 -0.00001 -0.00003 -0.00003 2.54101 R4 2.55791 0.00002 0.00000 0.00003 0.00003 2.55794 R5 1.85484 -0.00000 0.00004 -0.00001 0.00003 1.85487 R6 2.60610 0.00000 -0.00006 0.00003 -0.00003 2.60607 R7 2.55821 0.00000 -0.00004 0.00001 -0.00003 2.55819 R8 2.49690 -0.00001 -0.00004 -0.00000 -0.00004 2.49686 R9 2.56052 0.00000 0.00002 -0.00000 0.00002 2.56054 R10 2.49265 -0.00000 0.00002 -0.00001 0.00001 2.49266 R11 2.53144 0.00001 0.00004 0.00000 0.00004 2.53148 R12 2.74700 0.00000 -0.00001 0.00001 0.00000 2.74701 R13 2.45493 0.00000 -0.00000 0.00000 0.00000 2.45493 R14 2.60337 0.00001 -0.00001 0.00001 0.00001 2.60338 R15 2.18735 0.00006 -0.00003 0.00004 0.00001 2.18736 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86519 0.00001 0.00001 0.00004 0.00005 2.86524 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06494 -0.00001 0.00000 -0.00001 -0.00001 2.06493 R21 2.96307 -0.00001 0.00009 -0.00008 0.00001 2.96308 R22 2.77299 0.00000 -0.00001 0.00001 0.00000 2.77299 R23 2.79384 -0.00000 0.00002 -0.00001 0.00000 2.79384 R24 2.77566 -0.00001 -0.00003 -0.00001 -0.00004 2.77562 R25 2.98629 0.00001 -0.00000 0.00004 0.00004 2.98632 R26 2.54023 0.00000 0.00001 0.00000 0.00001 2.54024 R27 2.04344 -0.00000 -0.00001 0.00000 -0.00001 2.04344 R28 2.73284 0.00001 -0.00002 0.00002 0.00000 2.73284 R29 2.54917 0.00000 0.00001 0.00000 0.00001 2.54918 R30 2.05725 0.00000 0.00000 0.00000 0.00001 2.05726 R31 2.51977 -0.00000 0.00002 -0.00001 0.00001 2.51978 R32 2.79170 0.00000 -0.00000 0.00000 0.00000 2.79170 R33 2.04990 -0.00000 0.00000 -0.00001 -0.00001 2.04990 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04003 -0.00000 0.00000 -0.00000 -0.00000 2.04003 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64300 0.00001 0.00001 0.00002 0.00003 2.64302 R39 2.61408 -0.00001 -0.00002 -0.00000 -0.00002 2.61406 R40 2.04782 -0.00000 0.00001 -0.00001 -0.00000 2.04782 R41 2.64279 0.00001 0.00001 0.00001 0.00002 2.64280 R42 2.04793 -0.00000 0.00001 -0.00000 0.00000 2.04793 R43 2.64080 0.00000 -0.00001 0.00001 0.00000 2.64081 R44 2.70929 -0.00000 0.00001 -0.00001 -0.00000 2.70929 R45 2.61593 -0.00001 -0.00001 -0.00001 -0.00002 2.61590 R46 2.04818 0.00000 0.00001 -0.00000 0.00001 2.04819 R47 2.04567 -0.00000 -0.00000 -0.00000 -0.00001 2.04566 A1 1.55362 0.00000 0.00001 0.00000 0.00002 1.55364 A2 1.86982 0.00000 -0.00001 0.00002 0.00002 1.86983 A3 1.79677 0.00000 0.00003 -0.00001 0.00003 1.79680 A4 1.79613 0.00001 -0.00002 0.00004 0.00001 1.79615 A5 1.90788 -0.00001 0.00000 -0.00004 -0.00003 1.90785 A6 2.09491 0.00000 -0.00002 0.00001 -0.00001 2.09490 A7 2.28027 0.00001 0.00001 0.00003 0.00004 2.28031 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95488 A9 1.99791 -0.00001 0.00001 -0.00002 -0.00001 1.99790 A10 2.15937 0.00001 0.00002 0.00001 0.00003 2.15940 A11 2.12590 0.00000 -0.00003 0.00001 -0.00002 2.12588 A12 1.92604 0.00000 -0.00002 0.00003 0.00001 1.92605 A13 2.21195 0.00000 -0.00002 0.00003 0.00001 2.21196 A14 2.14519 -0.00001 0.00004 -0.00005 -0.00001 2.14518 A15 1.93105 0.00000 0.00000 0.00003 0.00003 1.93109 A16 1.88963 -0.00000 -0.00001 0.00001 0.00000 1.88964 A17 1.90186 0.00000 -0.00001 0.00002 0.00001 1.90187 A18 1.96151 -0.00000 0.00001 -0.00001 0.00000 1.96151 A19 1.87393 -0.00000 -0.00001 -0.00004 -0.00005 1.87388 A20 1.90507 0.00000 0.00001 -0.00000 0.00001 1.90508 A21 1.97112 0.00000 0.00003 -0.00001 0.00002 1.97114 A22 2.00510 -0.00000 0.00001 -0.00003 -0.00002 2.00508 A23 2.00651 0.00000 -0.00003 0.00004 0.00001 2.00652 A24 2.12711 -0.00001 0.00002 -0.00003 -0.00001 2.12710 A25 2.10827 -0.00000 -0.00003 0.00001 -0.00002 2.10825 A26 2.03167 0.00000 -0.00002 0.00002 -0.00000 2.03167 A27 2.15120 -0.00000 0.00004 0.00002 0.00005 2.15126 A28 1.94689 0.00000 0.00001 -0.00001 0.00001 1.94689 A29 2.08081 0.00000 0.00000 -0.00002 -0.00002 2.08080 A30 2.10304 -0.00000 -0.00003 -0.00001 -0.00004 2.10300 A31 2.10030 0.00000 -0.00005 0.00002 -0.00002 2.10027 A32 2.08292 -0.00000 0.00002 -0.00002 0.00001 2.08293 A33 2.09988 0.00000 0.00002 -0.00000 0.00002 2.09990 A34 2.10747 0.00001 0.00001 0.00002 0.00003 2.10750 A35 2.07243 -0.00000 -0.00006 0.00001 -0.00005 2.07239 A36 2.08696 -0.00001 0.00006 -0.00004 0.00002 2.08697 A37 2.03456 0.00000 0.00003 -0.00000 0.00003 2.03460 A38 2.06167 -0.00001 -0.00003 -0.00002 -0.00006 2.06162 A39 2.17204 0.00000 0.00001 0.00002 0.00003 2.17207 A40 2.12839 -0.00000 -0.00004 -0.00001 -0.00005 2.12834 A41 2.05353 -0.00000 0.00001 -0.00000 0.00000 2.05354 A42 2.11363 -0.00000 -0.00003 0.00000 -0.00003 2.11361 A43 2.10848 0.00001 0.00002 0.00001 0.00003 2.10851 A44 2.18928 0.00000 -0.00004 0.00003 -0.00001 2.18927 A45 2.02627 0.00000 0.00001 0.00001 0.00003 2.02630 A46 2.14645 0.00000 0.00005 -0.00002 0.00003 2.14648 A47 1.92983 0.00000 0.00002 0.00002 0.00004 1.92987 A48 1.94081 -0.00000 -0.00004 -0.00001 -0.00004 1.94077 A49 1.98897 -0.00000 0.00000 -0.00001 -0.00001 1.98896 A50 2.19488 0.00000 0.00000 0.00001 0.00001 2.19489 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00003 0.00000 -0.00002 1.93381 A53 2.10019 0.00000 0.00002 0.00001 0.00004 2.10022 A54 2.24915 -0.00000 0.00000 -0.00002 -0.00002 2.24913 A55 1.99342 0.00000 0.00001 0.00000 0.00001 1.99344 A56 2.07770 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21206 -0.00000 -0.00001 -0.00001 -0.00002 2.21204 A58 2.12021 -0.00000 -0.00000 -0.00001 -0.00001 2.12020 A59 2.08867 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07431 0.00000 0.00000 0.00001 0.00001 2.07432 A61 2.10875 -0.00000 -0.00000 -0.00001 -0.00001 2.10874 A62 2.10155 0.00000 -0.00001 0.00001 -0.00000 2.10155 A63 2.07289 -0.00000 0.00002 -0.00001 0.00001 2.07290 A64 2.09032 -0.00000 0.00001 -0.00001 -0.00000 2.09032 A65 2.09876 -0.00000 0.00001 -0.00001 0.00001 2.09877 A66 2.09410 0.00000 -0.00002 0.00001 -0.00001 2.09410 A67 2.09395 0.00001 -0.00002 0.00002 0.00000 2.09396 A68 2.09394 -0.00000 0.00000 -0.00001 -0.00001 2.09393 A69 2.09530 -0.00000 0.00001 -0.00001 0.00000 2.09530 A70 2.09021 -0.00000 0.00002 -0.00002 0.00000 2.09021 A71 2.09367 0.00000 -0.00002 0.00001 -0.00001 2.09366 A72 2.09931 0.00000 -0.00000 0.00000 0.00000 2.09931 A73 2.10883 -0.00000 -0.00002 0.00000 -0.00001 2.10882 A74 2.07647 0.00000 -0.00001 0.00000 -0.00001 2.07646 A75 2.09789 0.00000 0.00003 -0.00001 0.00002 2.09791 A76 3.14149 0.00001 -0.00006 0.00005 -0.00001 3.14148 A77 3.14175 0.00000 -0.00002 0.00011 0.00009 3.14184 D1 0.00913 0.00000 -0.00003 0.00010 0.00007 0.00921 D2 3.12509 0.00000 -0.00001 0.00005 0.00005 3.12514 D3 -0.00784 -0.00000 0.00004 -0.00011 -0.00007 -0.00792 D4 3.13924 -0.00000 0.00010 -0.00003 0.00007 3.13932 D5 -0.81310 0.00000 0.00021 -0.00006 0.00016 -0.81294 D6 1.73386 -0.00000 0.00030 -0.00016 0.00015 1.73401 D7 2.95476 0.00000 0.00027 -0.00011 0.00016 2.95491 D8 -0.00819 -0.00000 -0.00005 -0.00000 -0.00005 -0.00823 D9 3.13400 -0.00000 0.00001 -0.00002 -0.00001 3.13399 D10 0.00768 0.00000 0.00005 0.00001 0.00006 0.00774 D11 -3.13180 -0.00000 -0.00002 -0.00001 -0.00003 -3.13183 D12 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D13 3.12633 0.00000 -0.00028 0.00018 -0.00010 3.12623 D14 0.00524 -0.00000 0.00003 -0.00001 0.00002 0.00525 D15 -3.13693 -0.00000 -0.00003 0.00001 -0.00002 -3.13695 D16 -0.00505 -0.00000 -0.00003 -0.00002 -0.00005 -0.00510 D17 3.13453 0.00000 0.00003 0.00000 0.00003 3.13456 D18 -3.12933 -0.00000 0.00029 -0.00020 0.00009 -3.12924 D19 0.01025 -0.00000 0.00035 -0.00018 0.00017 0.01042 D20 -0.87120 0.00000 -0.00008 -0.00004 -0.00012 -0.87132 D21 -3.02786 -0.00000 -0.00009 -0.00005 -0.00014 -3.02800 D22 1.18525 -0.00000 -0.00010 -0.00006 -0.00016 1.18509 D23 2.25152 0.00000 -0.00043 0.00016 -0.00027 2.25125 D24 0.09486 0.00000 -0.00044 0.00015 -0.00030 0.09457 D25 -1.97522 -0.00000 -0.00045 0.00014 -0.00031 -1.97553 D26 -0.00773 -0.00000 0.00001 -0.00007 -0.00005 -0.00778 D27 -3.12524 -0.00000 -0.00001 -0.00002 -0.00003 -3.12527 D28 0.00147 -0.00000 0.00001 -0.00002 -0.00000 0.00147 D29 -3.14032 -0.00000 -0.00005 0.00001 -0.00004 -3.14036 D30 1.14992 -0.00000 -0.00008 -0.00001 -0.00008 1.14984 D31 -1.35012 0.00000 -0.00017 0.00010 -0.00007 -1.35019 D32 -2.65859 0.00000 -0.00013 0.00007 -0.00007 -2.65866 D33 -3.01863 -0.00000 -0.00007 0.00002 -0.00006 -3.01869 D34 0.76451 0.00000 -0.00016 0.00012 -0.00004 0.76447 D35 -0.54396 0.00000 -0.00013 0.00009 -0.00004 -0.54400 D36 -0.92354 -0.00000 -0.00006 -0.00002 -0.00008 -0.92362 D37 2.85960 0.00000 -0.00015 0.00009 -0.00007 2.85954 D38 1.55113 -0.00000 -0.00012 0.00005 -0.00007 1.55106 D39 -0.03836 0.00000 -0.00006 0.00010 0.00004 -0.03832 D40 -2.56357 0.00000 -0.00011 0.00004 -0.00006 -2.56363 D41 2.45029 0.00000 0.00004 -0.00000 0.00004 2.45034 D42 -0.07492 -0.00000 -0.00001 -0.00006 -0.00006 -0.07498 D43 0.10046 -0.00000 0.00008 -0.00002 0.00006 0.10052 D44 2.67372 0.00000 -0.00005 0.00004 -0.00001 2.67371 D45 -2.36167 -0.00000 0.00012 -0.00008 0.00004 -2.36163 D46 0.21159 -0.00000 -0.00001 -0.00002 -0.00003 0.21156 D47 -2.85256 0.00000 -0.00005 -0.00007 -0.00012 -2.85267 D48 0.30345 0.00000 -0.00003 -0.00005 -0.00008 0.30337 D49 -0.25751 0.00000 0.00001 -0.00001 -0.00001 -0.25752 D50 2.89849 0.00000 0.00003 0.00001 0.00004 2.89853 D51 2.32182 -0.00000 -0.00002 -0.00008 -0.00010 2.32172 D52 -0.80536 -0.00000 0.00000 -0.00006 -0.00006 -0.80542 D53 0.03066 0.00000 0.00012 0.00000 0.00012 0.03078 D54 3.04206 0.00000 0.00010 0.00007 0.00017 3.04222 D55 -2.52055 0.00000 0.00008 -0.00006 0.00002 -2.52053 D56 0.49084 0.00000 0.00006 0.00001 0.00007 0.49091 D57 1.19141 0.00000 0.00010 0.00002 0.00011 1.19153 D58 -2.08038 0.00000 0.00008 0.00008 0.00016 -2.08022 D59 -0.21496 0.00000 0.00000 0.00003 0.00003 -0.21493 D60 -2.56680 0.00000 -0.00002 0.00004 0.00002 -2.56679 D61 2.31349 -0.00000 -0.00001 -0.00005 -0.00006 2.31343 D62 -0.03835 -0.00000 -0.00004 -0.00004 -0.00007 -0.03843 D63 3.13315 0.00000 -0.00001 0.00002 0.00001 3.13316 D64 -0.20403 -0.00000 0.00005 -0.00003 0.00003 -0.20400 D65 -0.02300 -0.00000 -0.00003 0.00000 -0.00003 -0.02303 D66 2.92301 -0.00000 0.00004 -0.00005 -0.00001 2.92299 D67 -2.84894 0.00000 -0.00010 0.00003 -0.00007 -2.84900 D68 0.46899 -0.00000 -0.00016 0.00004 -0.00012 0.46886 D69 0.48431 0.00000 -0.00017 0.00008 -0.00009 0.48422 D70 -2.48095 -0.00000 -0.00023 0.00009 -0.00015 -2.48110 D71 -0.25714 -0.00000 0.00025 -0.00010 0.00015 -0.25699 D72 2.69573 -0.00000 0.00031 -0.00011 0.00020 2.69593 D73 2.76684 0.00000 -0.00021 0.00012 -0.00009 2.76674 D74 -0.24005 -0.00000 -0.00020 0.00005 -0.00014 -0.24019 D75 -0.09064 0.00000 -0.00043 0.00004 -0.00039 -0.09103 D76 3.02384 0.00000 -0.00041 -0.00002 -0.00042 3.02341 D77 1.24838 -0.00000 -0.00037 -0.00002 -0.00039 1.24799 D78 -1.92033 -0.00000 -0.00034 -0.00007 -0.00042 -1.92075 D79 -2.68721 -0.00000 -0.00032 -0.00002 -0.00034 -2.68755 D80 0.42727 -0.00000 -0.00029 -0.00008 -0.00037 0.42689 D81 0.00542 0.00000 -0.00004 0.00010 0.00006 0.00548 D82 -3.13595 0.00000 0.00003 0.00006 0.00010 -3.13585 D83 3.14093 -0.00000 -0.00011 0.00001 -0.00010 3.14082 D84 -0.00044 -0.00000 -0.00004 -0.00003 -0.00006 -0.00051 D85 -3.13415 -0.00000 -0.00069 -0.00020 -0.00089 -3.13503 D86 0.00747 -0.00000 -0.00069 -0.00020 -0.00089 0.00658 D87 0.00721 -0.00000 -0.00076 -0.00016 -0.00093 0.00629 D88 -3.13435 -0.00000 -0.00077 -0.00017 -0.00094 -3.13529 D89 -3.14102 -0.00000 -0.00005 -0.00001 -0.00006 -3.14108 D90 0.00124 -0.00000 -0.00010 -0.00002 -0.00012 0.00112 D91 0.00055 -0.00000 -0.00005 -0.00001 -0.00005 0.00050 D92 -3.14038 -0.00000 -0.00010 -0.00002 -0.00011 -3.14049 D93 3.14136 0.00000 0.00004 0.00001 0.00005 3.14141 D94 -0.00026 0.00000 0.00004 0.00000 0.00005 -0.00021 D95 -0.00021 0.00000 0.00004 0.00000 0.00004 -0.00016 D96 3.14136 0.00000 0.00004 -0.00000 0.00004 3.14140 D97 -0.00046 0.00000 0.00002 0.00000 0.00003 -0.00043 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D99 3.14048 0.00000 0.00007 0.00002 0.00008 3.14057 D100 -0.00073 0.00000 0.00005 0.00001 0.00005 -0.00068 D101 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 D102 -3.14126 -0.00000 0.00001 -0.00001 0.00000 -3.14126 D103 3.14124 0.00000 0.00004 0.00000 0.00004 3.14128 D104 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D105 0.00032 -0.00000 -0.00002 0.00000 -0.00002 0.00030 D106 -3.14149 -0.00000 -0.00002 0.00000 -0.00002 -3.14151 D107 -3.14159 0.00000 -0.00002 0.00000 -0.00001 3.14158 D108 -0.00021 0.00000 -0.00001 0.00000 -0.00001 -0.00022 D109 -0.00022 -0.00000 -0.00000 -0.00000 -0.00001 -0.00023 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14140 D111 3.14159 -0.00000 -0.00001 -0.00000 -0.00001 3.14158 D112 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004339 0.000006 NO RMS Displacement 0.000789 0.000004 NO Predicted change in Energy=-1.825772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731357 5.276341 7.318324 2 9 0 -1.123654 7.882672 3.772020 3 9 0 3.836342 9.718039 3.961606 4 8 0 3.137659 5.677309 4.876979 5 1 0 3.374889 5.429572 3.957308 6 7 0 5.318415 7.405592 0.969550 7 7 0 4.494509 6.000952 2.518760 8 7 0 4.997073 7.111680 3.110102 9 7 0 2.017181 7.547000 8.471891 10 7 0 -0.449414 9.374247 15.437134 11 6 0 4.707576 6.227456 1.236880 12 6 0 5.478469 7.935084 2.169469 13 6 0 4.934062 7.258397 4.554959 14 6 0 3.530155 6.986743 5.059108 15 6 0 2.381517 8.045106 4.920892 16 6 0 1.044801 7.522208 4.566567 17 6 0 0.091838 8.350832 4.105892 18 6 0 0.285721 9.781170 4.194847 19 6 0 1.561595 10.219044 4.183828 20 6 0 2.591568 9.396480 4.385143 21 6 0 3.039891 7.614569 6.291480 22 6 0 2.290187 6.927557 7.363105 23 6 0 1.088541 5.482206 8.894902 24 6 0 1.332855 6.743345 9.357186 25 6 0 0.942476 7.293169 10.668560 26 6 0 0.253155 6.519741 11.609341 27 6 0 -0.106980 7.049566 12.835354 28 6 0 0.220467 8.374044 13.142545 29 6 0 0.909071 9.156851 12.212000 30 6 0 1.264062 8.616292 10.988072 31 6 0 -0.150253 8.927554 14.412061 32 1 0 4.412303 5.518659 0.476555 33 1 0 5.925743 8.890730 2.399344 34 1 0 0.836932 6.468761 4.694384 35 1 0 -0.576458 10.402098 4.432048 36 1 0 3.647729 8.418971 6.691696 37 1 0 0.577715 4.667811 9.386039 38 1 0 -0.007874 5.491410 11.388624 39 1 0 -0.640730 6.442297 13.557006 40 1 0 1.162774 10.183275 12.450390 41 1 0 1.797417 9.216305 10.261875 42 1 0 5.279597 8.254652 4.811086 43 1 0 5.594721 6.520212 5.016089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245981 0.000000 3 F 5.952075 5.292076 0.000000 4 O 2.845809 4.923753 4.201614 0.000000 5 H 3.744477 5.127272 4.313225 0.981553 0.000000 6 N 7.596554 7.041427 4.061571 4.796943 4.075371 7 N 5.585328 6.056011 4.041253 2.739888 1.910352 8 N 5.634048 6.204503 2.977492 2.938825 2.485704 9 N 2.562871 5.662713 5.325920 4.204118 5.168011 10 N 9.352201 11.779401 12.254535 11.749524 12.726829 11 C 6.837139 6.570382 4.513021 4.002203 3.132635 12 C 6.900759 6.794037 3.014510 4.231732 3.728137 13 C 4.671408 6.139921 2.758060 2.414664 2.476451 14 C 3.356368 4.910929 2.959432 1.379072 1.913858 15 C 3.719738 3.692223 2.415667 2.485989 2.959105 16 C 3.617657 2.337399 3.602826 2.807145 3.190554 17 C 4.739223 1.344643 3.988907 4.125448 4.397074 18 C 5.669167 2.401961 3.558834 5.043861 5.341891 19 C 5.855271 3.583124 2.339842 4.857138 5.126245 20 C 5.130211 4.058375 1.353605 3.791088 4.066079 21 C 2.869492 4.873876 3.238400 2.400697 3.214778 22 C 1.743792 5.046033 4.663430 2.908978 3.875564 23 C 1.714989 6.074534 7.059044 4.514493 5.441506 24 C 2.543199 6.206979 6.650454 4.946313 5.920692 25 C 3.989237 7.223481 7.696602 6.400957 7.377706 26 C 4.705735 8.073214 9.030846 7.372567 8.335904 27 C 6.079591 9.158150 10.070448 8.703246 9.673029 28 C 6.767577 9.479180 9.958440 9.170713 10.148344 29 C 6.299411 8.774324 8.772277 8.418809 9.386842 30 C 4.984043 7.636151 7.563180 7.035158 8.002651 31 C 8.197129 10.735445 11.212931 10.596804 11.574298 32 H 7.352278 6.862613 5.487450 4.584061 3.633153 33 H 7.406284 7.252201 2.736915 4.923227 4.573152 34 H 3.017768 2.587237 4.482324 2.439893 2.839792 35 H 6.319018 2.661310 4.490218 6.026297 6.369030 36 H 3.733801 5.619450 3.029281 3.327173 4.060521 37 H 2.444717 6.689335 8.096167 5.282426 6.154314 38 H 4.431537 8.060754 9.370325 7.233979 8.165254 39 H 6.775500 9.902215 11.083608 9.497595 10.454904 40 H 7.123159 9.264699 8.912007 9.031083 9.981162 41 H 4.918553 7.240818 6.640959 6.581629 7.521657 42 H 5.267503 6.497665 2.223984 3.351856 3.512539 43 H 4.666164 6.967106 3.798674 2.601345 2.690384 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184402 1.354981 0.000000 9 N 8.197760 6.630776 6.149637 0.000000 10 N 15.698868 14.237482 13.665253 7.611670 0.000000 11 C 1.353733 1.319060 2.091560 7.831016 15.431917 12 C 1.321281 2.197964 1.339600 7.200810 14.602806 13 C 3.608954 2.433204 1.453653 4.892223 12.323976 14 C 4.483056 2.890524 2.442556 3.774927 11.368403 15 C 4.964620 3.796516 3.315324 3.604227 10.971424 16 C 5.587120 4.290480 4.232053 4.024637 11.127981 17 C 6.168243 5.236834 5.156396 4.838909 11.390232 18 C 6.432257 5.900272 5.522652 5.126654 11.273643 19 C 5.688655 5.400624 4.755114 5.072955 11.462755 20 C 4.802667 4.316732 3.554222 4.522390 11.462747 21 C 5.792951 4.353514 3.768901 2.409294 9.945587 22 C 7.090574 5.402343 5.044717 1.299096 8.870268 23 C 9.187081 7.247406 7.169080 2.303190 7.766215 24 C 9.309979 7.570421 7.251774 1.377647 6.860313 25 C 10.641066 8.983652 8.579218 2.458612 5.385865 26 C 11.817222 10.044744 9.751523 3.743079 4.826367 27 C 13.052163 11.344840 10.983429 4.878453 3.505805 28 C 13.232868 11.694606 11.182998 5.072198 2.591194 29 C 12.202537 10.806200 10.185235 4.219945 3.506313 30 C 10.875402 9.434248 8.846561 2.835796 4.827489 31 C 14.591910 13.099215 12.550962 6.472196 1.157500 32 H 2.150488 2.099991 3.132929 8.589306 16.196320 33 H 2.149138 3.226997 2.128996 7.345631 14.521032 34 H 5.902180 4.281361 4.497784 4.101847 11.202822 35 H 7.464414 6.981795 6.605955 5.585597 11.053712 36 H 6.046577 4.896657 4.044447 2.566732 9.704732 37 H 10.040268 8.017360 8.055470 3.346260 7.734422 38 H 11.857089 9.960200 9.808603 4.102880 5.626883 39 H 13.960065 12.182297 11.889941 5.843223 3.488240 40 H 12.521764 11.279608 10.553555 4.848547 3.489171 41 H 10.100664 8.807305 8.112650 2.457420 5.644156 42 H 3.934439 3.309122 2.068707 4.954354 12.123859 43 H 4.151472 2.777904 2.083219 5.078943 12.380439 11 12 13 14 15 11 C 0.000000 12 C 2.092843 0.000000 13 C 3.481923 2.538670 0.000000 14 C 4.070905 3.611827 1.516218 0.000000 15 C 4.720842 4.144098 2.695980 1.567994 0.000000 16 C 5.116554 5.057071 3.898216 2.589654 1.478438 17 C 5.834809 5.739196 4.984196 3.819867 2.449555 18 C 6.397755 5.871528 5.301052 4.368309 2.816633 19 C 5.874903 4.961454 4.502967 3.884471 2.437528 20 C 4.942850 3.921619 3.176085 2.672454 1.468795 21 C 5.500385 4.800038 2.594272 1.467401 1.580295 22 C 6.623032 6.176902 3.871075 2.617141 2.687316 23 C 8.502830 8.397591 6.064486 4.789408 4.902346 24 C 8.808761 8.382699 6.024563 4.833306 4.740779 25 C 10.211186 9.655146 7.301376 6.185139 5.972600 26 C 11.292265 10.882017 8.498283 7.339099 7.182758 27 C 12.584928 12.072385 9.696425 8.585028 8.355982 28 C 12.902979 12.175701 9.859477 8.844241 8.507287 29 C 11.977615 11.100655 8.856351 7.921068 7.520926 30 C 10.613674 9.797604 7.529790 6.553108 6.195615 31 C 14.299456 13.511055 11.216007 10.236694 9.862600 32 H 1.080589 3.137161 4.464560 4.892161 5.500832 33 H 3.150918 1.079887 2.880037 4.054424 4.431119 34 H 5.195618 5.483536 4.174858 2.766727 2.218538 35 H 7.453708 6.918640 6.345376 5.377930 3.813659 36 H 5.973361 4.902683 2.750860 2.174959 2.208804 37 H 9.268066 9.315114 7.002016 5.728585 5.881953 38 H 11.217627 11.002924 8.616493 7.403813 7.352695 39 H 13.432649 13.013417 10.619849 9.481929 9.288996 40 H 12.407939 11.374398 9.225799 8.393650 7.921518 41 H 9.942474 8.982133 6.800062 5.919638 5.498998 42 H 4.148697 2.668298 1.085136 2.174777 2.907720 43 H 3.892962 3.180978 1.092715 2.117058 3.557955 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411906 1.446158 0.000000 19 C 2.772452 2.378334 1.348966 0.000000 20 C 2.436863 2.723969 2.345449 1.333411 0.000000 21 C 2.638985 3.742980 4.083563 3.662083 2.647702 22 C 3.118529 4.179460 4.711566 4.633848 3.880035 23 C 4.785186 5.670718 6.419979 6.697435 6.157805 24 C 4.862061 5.630296 6.080676 6.236702 5.774487 25 C 6.107148 6.701556 6.966379 7.141135 6.828232 26 C 7.157675 7.725326 8.100166 8.398518 8.119904 27 C 8.361987 8.828155 9.070514 9.363687 9.175850 28 C 8.657515 9.037599 9.057901 9.244526 9.130148 29 C 7.819407 8.186973 8.065549 8.124382 8.009239 30 C 6.517732 6.986343 6.961465 6.996791 6.780092 31 C 10.016832 10.325132 10.262076 10.450605 10.405603 32 H 5.664139 6.313454 7.001670 6.630538 5.799106 33 H 5.513013 6.102314 5.985530 4.898428 3.913554 34 H 1.081340 2.108003 3.394912 3.853625 3.427231 35 H 3.307619 2.181901 1.088654 2.160183 3.324133 36 H 3.477872 4.397202 4.403741 3.725805 2.718674 37 H 5.620771 6.456057 7.292474 7.671194 7.171114 38 H 7.195327 7.824604 8.380851 8.759158 8.429438 39 H 9.210604 9.669681 9.982806 10.342656 10.163564 40 H 8.321651 8.610192 8.311733 8.276255 8.228531 41 H 5.989401 6.446252 6.277987 6.164719 5.932885 42 H 4.304622 5.236353 5.258214 4.251568 2.951390 43 H 4.680581 5.870379 6.284407 5.535352 4.205941 21 22 23 24 25 21 C 0.000000 22 C 1.477303 0.000000 23 C 3.890057 2.424746 0.000000 24 C 3.615461 2.219635 1.365235 0.000000 25 C 4.864286 3.588319 2.539053 1.474586 0.000000 26 C 6.102802 4.727190 3.023661 2.507578 1.399437 27 C 7.283152 5.975516 4.406024 3.776843 2.419854 28 C 7.447352 6.306980 5.211407 4.269137 2.794672 29 C 6.478548 5.512623 4.953622 3.762255 2.420048 30 C 5.120058 4.128577 3.772886 2.484442 1.398628 31 C 8.822970 7.722922 6.621487 5.702819 4.228365 32 H 6.331643 7.342543 9.050816 9.478843 10.911716 33 H 5.010534 6.458347 8.786855 8.609149 9.785964 34 H 2.952392 3.073193 4.322146 4.697134 6.031714 35 H 4.930091 5.374123 6.847965 6.425648 7.132089 36 H 1.084759 2.125565 4.475281 3.907838 4.939764 37 H 4.931733 3.482997 1.079536 2.208825 2.944557 38 H 6.306945 4.852670 2.724126 2.737085 2.160554 39 H 8.228552 6.869510 5.064324 4.650178 3.402006 40 H 6.932099 6.144203 5.894664 4.629250 3.402376 41 H 4.457952 3.726131 4.039135 2.673913 2.143540 42 H 2.759992 4.148561 6.475257 6.207081 7.351535 43 H 3.058005 4.073618 6.035587 6.087563 7.361473 26 27 28 29 30 26 C 0.000000 27 C 1.383300 0.000000 28 C 2.406289 1.398510 0.000000 29 C 2.783483 2.421070 1.397454 0.000000 30 C 2.409032 2.783314 2.406144 1.384276 0.000000 31 C 3.716927 2.452492 1.433694 2.452553 3.717644 32 H 11.926424 13.247924 13.643754 12.776139 11.401699 33 H 11.073567 12.194012 12.175118 11.023884 9.776136 34 H 6.939742 8.216063 8.682256 7.984083 6.663696 35 H 8.202103 9.059549 8.978912 8.017798 7.039750 36 H 6.270042 7.329231 7.304902 6.206325 4.917281 37 H 2.911710 4.247274 5.289152 5.314822 4.316027 38 H 1.083658 2.128543 3.382005 3.867065 3.397521 39 H 2.144395 1.083719 2.155246 3.402901 3.867029 40 H 3.867332 3.403029 2.154145 1.083855 2.145709 41 H 3.387014 3.865783 3.390344 2.143754 1.082518 42 H 8.630834 9.739421 9.747937 8.642279 7.376345 43 H 8.485476 9.691776 9.917590 8.982668 7.668947 31 32 33 34 35 31 C 0.000000 32 H 15.054429 0.000000 33 H 13.461964 4.166351 0.000000 34 H 10.072411 5.610352 6.085157 0.000000 35 H 10.097356 8.023817 6.978162 4.187796 0.000000 36 H 8.619012 6.901041 4.882232 3.961458 5.184839 37 H 6.628442 9.736884 9.759526 5.032121 7.665259 38 H 4.579141 11.773358 11.294704 6.817754 8.534173 39 H 2.673610 14.052916 13.175994 8.985002 9.947313 40 H 2.673767 13.254841 11.197324 8.605779 8.207718 41 H 4.593565 10.782518 8.886420 6.282395 6.405332 42 H 11.050557 5.198655 2.576548 4.789603 6.248886 43 H 11.273169 4.796727 3.546305 4.768930 7.313932 36 37 38 39 40 36 H 0.000000 37 H 5.545779 0.000000 38 H 6.632886 2.243118 0.000000 39 H 8.332503 4.693653 2.450831 0.000000 40 H 6.515391 6.336631 4.950895 4.297924 0.000000 41 H 4.099460 4.789943 4.289927 4.949502 2.475359 42 H 2.495334 7.476852 8.880139 10.715691 8.889701 43 H 3.194327 6.906389 8.547322 10.575169 9.398352 41 42 43 41 H 0.000000 42 H 6.539224 0.000000 43 H 7.014749 1.774714 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202192 0.0637714 0.0616338 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4132092386 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000214 -0.000276 0.000172 Rot= 1.000000 0.000005 -0.000008 -0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35811075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1150 221. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2456 1659. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936534 A.U. after 6 cycles NFock= 6 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006637 -0.000007955 0.000002983 2 9 0.000004383 0.000001617 -0.000000058 3 9 0.000007293 -0.000003704 -0.000000285 4 8 0.000004255 -0.000015108 -0.000020342 5 1 -0.000005674 0.000004182 0.000014143 6 7 0.000005893 0.000009439 -0.000007865 7 7 -0.000001484 0.000006331 -0.000004723 8 7 -0.000006190 0.000006638 -0.000004099 9 7 -0.000000760 0.000004146 0.000001195 10 7 -0.000013075 0.000021705 0.000043850 11 6 -0.000004620 -0.000019112 0.000010877 12 6 0.000002860 -0.000001566 0.000006701 13 6 0.000006598 -0.000002302 -0.000002388 14 6 -0.000008223 0.000020436 0.000006822 15 6 0.000010188 -0.000013892 -0.000014521 16 6 0.000000385 0.000014965 0.000001738 17 6 -0.000008106 -0.000010960 -0.000004208 18 6 0.000004645 0.000007947 0.000005881 19 6 0.000005365 0.000003090 -0.000006951 20 6 -0.000007509 -0.000002837 0.000007141 21 6 0.000004017 -0.000001651 0.000009480 22 6 0.000003256 0.000003447 -0.000002417 23 6 0.000004200 0.000000647 -0.000005674 24 6 -0.000003786 -0.000001239 0.000001811 25 6 0.000000498 0.000001341 -0.000000377 26 6 -0.000001709 -0.000003224 -0.000007408 27 6 -0.000004970 0.000001730 0.000010701 28 6 -0.000000499 -0.000000883 -0.000002332 29 6 0.000001631 0.000009239 0.000002803 30 6 0.000001120 -0.000006031 0.000000173 31 6 0.000011547 -0.000027505 -0.000046525 32 1 0.000000057 0.000000506 0.000000293 33 1 -0.000000587 -0.000000410 0.000005829 34 1 0.000000768 -0.000000203 -0.000001923 35 1 0.000001916 -0.000000155 0.000001974 36 1 -0.000001841 -0.000000115 -0.000000027 37 1 0.000000192 0.000000886 -0.000001291 38 1 -0.000002932 0.000002818 0.000000420 39 1 -0.000000537 0.000000156 -0.000002856 40 1 -0.000000138 -0.000003084 -0.000000776 41 1 -0.000000263 -0.000000063 0.000000535 42 1 -0.000000744 0.000000307 0.000001748 43 1 -0.000000784 0.000000428 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046525 RMS 0.000008875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050706 RMS 0.000004700 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= -2.05D-08 DEPred=-1.83D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.28D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00148 0.00245 0.00606 0.01045 0.01115 Eigenvalues --- 0.01450 0.01520 0.01569 0.01721 0.01803 Eigenvalues --- 0.01831 0.01852 0.01963 0.02095 0.02118 Eigenvalues --- 0.02125 0.02154 0.02170 0.02176 0.02207 Eigenvalues --- 0.02209 0.02229 0.02235 0.02239 0.02333 Eigenvalues --- 0.02395 0.02470 0.02511 0.02517 0.02539 Eigenvalues --- 0.02628 0.03002 0.03450 0.03606 0.04654 Eigenvalues --- 0.04951 0.05485 0.05734 0.06161 0.06547 Eigenvalues --- 0.08646 0.08879 0.09249 0.10983 0.12596 Eigenvalues --- 0.13152 0.15534 0.15853 0.15985 0.15999 Eigenvalues --- 0.16000 0.16006 0.16014 0.16054 0.16145 Eigenvalues --- 0.16661 0.17786 0.17998 0.20334 0.21168 Eigenvalues --- 0.22043 0.22756 0.22961 0.23105 0.23462 Eigenvalues --- 0.23989 0.24051 0.24294 0.24795 0.24994 Eigenvalues --- 0.25012 0.25220 0.25843 0.25938 0.27835 Eigenvalues --- 0.29172 0.30160 0.31193 0.31559 0.32660 Eigenvalues --- 0.33265 0.33563 0.34443 0.35001 0.35096 Eigenvalues --- 0.35246 0.35297 0.35310 0.35416 0.35472 Eigenvalues --- 0.35476 0.35550 0.35663 0.35806 0.35920 Eigenvalues --- 0.35967 0.36143 0.36300 0.40364 0.42170 Eigenvalues --- 0.42740 0.43069 0.45722 0.46059 0.46539 Eigenvalues --- 0.46933 0.47822 0.48275 0.49273 0.49841 Eigenvalues --- 0.50347 0.51192 0.51964 0.52417 0.54552 Eigenvalues --- 0.55375 0.56263 0.58433 0.59896 0.64599 Eigenvalues --- 0.65271 0.69914 1.38200 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.29202753D-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: 1.95312 -0.95312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073682 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 3.29529 0.00001 -0.00001 0.00002 0.00001 3.29530 R2 3.24086 -0.00000 0.00001 -0.00001 -0.00000 3.24086 R3 2.54101 -0.00000 -0.00003 0.00000 -0.00003 2.54098 R4 2.55794 0.00000 0.00003 0.00000 0.00003 2.55797 R5 1.85487 -0.00002 0.00003 -0.00003 -0.00000 1.85486 R6 2.60607 0.00001 -0.00003 0.00003 -0.00001 2.60606 R7 2.55819 0.00002 -0.00003 0.00003 0.00000 2.55819 R8 2.49686 0.00001 -0.00004 0.00001 -0.00002 2.49684 R9 2.56054 -0.00000 0.00002 -0.00001 0.00001 2.56056 R10 2.49266 -0.00001 0.00001 -0.00002 -0.00000 2.49266 R11 2.53148 -0.00001 0.00004 -0.00002 0.00002 2.53150 R12 2.74701 -0.00001 0.00000 -0.00001 -0.00001 2.74699 R13 2.45493 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00001 0.00000 0.00001 2.60338 R15 2.18736 0.00005 0.00001 0.00002 0.00003 2.18739 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86524 -0.00000 0.00004 -0.00002 0.00002 2.86526 R19 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00001 -0.00000 -0.00001 2.06492 R21 2.96308 -0.00002 0.00001 -0.00004 -0.00004 2.96304 R22 2.77299 -0.00000 0.00000 -0.00001 -0.00001 2.77298 R23 2.79384 -0.00000 0.00000 -0.00001 -0.00000 2.79384 R24 2.77562 -0.00001 -0.00004 0.00000 -0.00004 2.77558 R25 2.98632 0.00001 0.00004 0.00002 0.00005 2.98638 R26 2.54024 -0.00000 0.00001 -0.00001 0.00000 2.54025 R27 2.04344 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73284 0.00001 0.00000 0.00001 0.00001 2.73286 R29 2.54918 0.00000 0.00001 -0.00000 0.00001 2.54918 R30 2.05726 -0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51978 -0.00000 0.00001 -0.00000 0.00001 2.51979 R32 2.79170 -0.00000 0.00000 -0.00001 -0.00001 2.79169 R33 2.04990 -0.00000 -0.00001 -0.00000 -0.00001 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04003 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78657 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64456 R38 2.64302 -0.00000 0.00002 -0.00001 0.00002 2.64304 R39 2.61406 0.00001 -0.00002 0.00001 -0.00001 2.61405 R40 2.04782 -0.00000 -0.00000 -0.00000 -0.00001 2.04781 R41 2.64280 -0.00000 0.00002 -0.00001 0.00001 2.64281 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70929 -0.00000 -0.00000 -0.00001 -0.00001 2.70928 R45 2.61590 0.00000 -0.00002 0.00001 -0.00001 2.61589 R46 2.04819 -0.00000 0.00001 -0.00001 0.00000 2.04819 R47 2.04566 -0.00000 -0.00001 0.00000 -0.00001 2.04566 A1 1.55364 -0.00000 0.00002 -0.00001 0.00000 1.55364 A2 1.86983 0.00000 0.00001 -0.00002 -0.00000 1.86983 A3 1.79680 -0.00000 0.00002 -0.00000 0.00002 1.79682 A4 1.79615 0.00000 0.00001 -0.00001 0.00001 1.79615 A5 1.90785 0.00000 -0.00003 0.00003 -0.00001 1.90784 A6 2.09490 -0.00000 -0.00001 -0.00001 -0.00002 2.09488 A7 2.28031 0.00000 0.00004 -0.00001 0.00003 2.28034 A8 1.95488 -0.00000 0.00000 -0.00001 -0.00001 1.95487 A9 1.99790 -0.00000 -0.00001 -0.00000 -0.00001 1.99789 A10 2.15940 0.00000 0.00003 -0.00000 0.00003 2.15943 A11 2.12588 0.00000 -0.00002 0.00001 -0.00001 2.12587 A12 1.92605 -0.00000 0.00001 -0.00002 -0.00001 1.92604 A13 2.21196 0.00001 0.00001 0.00003 0.00003 2.21199 A14 2.14518 -0.00000 -0.00001 -0.00001 -0.00002 2.14515 A15 1.93109 -0.00001 0.00003 -0.00005 -0.00002 1.93106 A16 1.88964 0.00000 0.00000 0.00001 0.00002 1.88965 A17 1.90187 0.00000 0.00001 0.00000 0.00001 1.90188 A18 1.96151 0.00000 0.00000 0.00000 0.00001 1.96151 A19 1.87388 0.00000 -0.00005 0.00002 -0.00002 1.87386 A20 1.90508 -0.00000 0.00000 0.00001 0.00001 1.90509 A21 1.97114 0.00000 0.00002 -0.00002 0.00001 1.97114 A22 2.00508 0.00000 -0.00002 0.00003 0.00001 2.00509 A23 2.00652 0.00000 0.00001 -0.00001 0.00000 2.00652 A24 2.12710 -0.00001 -0.00001 -0.00002 -0.00003 2.12706 A25 2.10825 -0.00000 -0.00002 0.00001 -0.00001 2.10824 A26 2.03167 0.00001 -0.00000 0.00004 0.00003 2.03170 A27 2.15126 -0.00001 0.00005 -0.00003 0.00002 2.15128 A28 1.94689 0.00000 0.00001 -0.00000 0.00000 1.94689 A29 2.08080 0.00000 -0.00002 0.00000 -0.00001 2.08078 A30 2.10300 -0.00000 -0.00004 0.00000 -0.00004 2.10296 A31 2.10027 0.00000 -0.00002 0.00002 -0.00001 2.10027 A32 2.08293 -0.00000 0.00000 -0.00001 -0.00000 2.08292 A33 2.09990 -0.00000 0.00002 -0.00001 0.00001 2.09990 A34 2.10750 0.00000 0.00003 -0.00000 0.00003 2.10753 A35 2.07239 0.00000 -0.00004 0.00003 -0.00001 2.07237 A36 2.08697 -0.00001 0.00002 -0.00003 -0.00001 2.08697 A37 2.03460 0.00000 0.00003 -0.00001 0.00002 2.03462 A38 2.06162 -0.00000 -0.00005 0.00001 -0.00004 2.06158 A39 2.17207 0.00000 0.00003 -0.00000 0.00003 2.17210 A40 2.12834 -0.00000 -0.00004 0.00000 -0.00004 2.12830 A41 2.05354 -0.00001 0.00000 -0.00002 -0.00002 2.05352 A42 2.11361 0.00000 -0.00003 0.00001 -0.00001 2.11359 A43 2.10851 0.00000 0.00003 0.00000 0.00003 2.10854 A44 2.18927 0.00001 -0.00001 0.00000 -0.00001 2.18926 A45 2.02630 -0.00000 0.00002 0.00000 0.00002 2.02632 A46 2.14648 0.00001 0.00003 -0.00000 0.00002 2.14650 A47 1.92987 -0.00000 0.00004 -0.00001 0.00002 1.92989 A48 1.94077 -0.00000 -0.00004 0.00002 -0.00002 1.94074 A49 1.98896 0.00000 -0.00001 0.00001 -0.00000 1.98896 A50 2.19489 0.00000 0.00001 -0.00001 0.00000 2.19489 A51 2.09905 -0.00000 0.00000 -0.00000 0.00000 2.09906 A52 1.93381 0.00000 -0.00002 0.00002 -0.00000 1.93381 A53 2.10022 -0.00000 0.00004 -0.00002 0.00002 2.10025 A54 2.24913 -0.00000 -0.00002 -0.00000 -0.00002 2.24912 A55 1.99344 -0.00000 0.00001 -0.00001 0.00001 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00001 0.00001 -0.00001 2.21203 A58 2.12020 0.00000 -0.00001 0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07432 -0.00000 0.00001 -0.00000 0.00001 2.07433 A61 2.10874 0.00000 -0.00001 0.00000 -0.00000 2.10874 A62 2.10155 0.00000 -0.00000 0.00001 0.00000 2.10155 A63 2.07290 -0.00000 0.00001 -0.00001 0.00000 2.07290 A64 2.09032 -0.00000 -0.00000 -0.00000 -0.00001 2.09031 A65 2.09877 -0.00000 0.00001 -0.00001 0.00000 2.09878 A66 2.09410 0.00000 -0.00001 0.00001 0.00000 2.09410 A67 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A68 2.09393 -0.00000 -0.00001 -0.00000 -0.00001 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09021 -0.00000 0.00000 -0.00001 -0.00001 2.09021 A71 2.09366 0.00000 -0.00001 0.00001 0.00000 2.09367 A72 2.09931 0.00000 0.00000 0.00000 0.00000 2.09931 A73 2.10882 0.00000 -0.00001 0.00001 -0.00000 2.10882 A74 2.07646 -0.00000 -0.00001 0.00000 -0.00001 2.07645 A75 2.09791 -0.00000 0.00002 -0.00001 0.00001 2.09792 A76 3.14148 0.00001 -0.00001 0.00005 0.00004 3.14152 A77 3.14184 -0.00000 0.00008 -0.00010 -0.00002 3.14182 D1 0.00921 0.00000 0.00007 -0.00013 -0.00006 0.00915 D2 3.12514 0.00000 0.00004 -0.00005 -0.00001 3.12513 D3 -0.00792 0.00000 -0.00007 0.00014 0.00007 -0.00784 D4 3.13932 0.00000 0.00007 0.00006 0.00013 3.13944 D5 -0.81294 0.00000 0.00015 -0.00005 0.00010 -0.81283 D6 1.73401 -0.00001 0.00014 -0.00007 0.00007 1.73408 D7 2.95491 0.00000 0.00015 -0.00004 0.00011 2.95502 D8 -0.00823 0.00000 -0.00004 0.00003 -0.00001 -0.00824 D9 3.13399 -0.00000 -0.00001 -0.00001 -0.00002 3.13397 D10 0.00774 -0.00000 0.00006 -0.00001 0.00004 0.00778 D11 -3.13183 -0.00000 -0.00003 0.00000 -0.00002 -3.13185 D12 -0.00007 0.00000 0.00002 0.00003 0.00005 -0.00002 D13 3.12623 0.00000 -0.00010 0.00011 0.00002 3.12624 D14 0.00525 -0.00000 0.00002 -0.00004 -0.00003 0.00523 D15 -3.13695 -0.00000 -0.00002 0.00000 -0.00002 -3.13697 D16 -0.00510 -0.00000 -0.00005 -0.00001 -0.00006 -0.00517 D17 3.13456 -0.00000 0.00003 -0.00003 0.00000 3.13456 D18 -3.12924 -0.00000 0.00008 -0.00011 -0.00002 -3.12927 D19 0.01042 -0.00000 0.00016 -0.00012 0.00004 0.01046 D20 -0.87132 -0.00000 -0.00012 0.00003 -0.00009 -0.87141 D21 -3.02800 0.00000 -0.00014 0.00005 -0.00009 -3.02809 D22 1.18509 -0.00000 -0.00015 0.00003 -0.00012 1.18497 D23 2.25125 0.00000 -0.00026 0.00013 -0.00013 2.25112 D24 0.09457 0.00000 -0.00028 0.00015 -0.00013 0.09443 D25 -1.97553 -0.00000 -0.00029 0.00013 -0.00016 -1.97569 D26 -0.00778 -0.00000 -0.00005 0.00008 0.00003 -0.00776 D27 -3.12527 -0.00000 -0.00003 0.00001 -0.00002 -3.12529 D28 0.00147 0.00000 -0.00000 0.00004 0.00003 0.00150 D29 -3.14036 0.00000 -0.00004 -0.00001 -0.00005 -3.14041 D30 1.14984 -0.00000 -0.00008 0.00007 -0.00001 1.14983 D31 -1.35019 0.00000 -0.00006 0.00007 0.00001 -1.35018 D32 -2.65866 0.00000 -0.00006 0.00005 -0.00001 -2.65867 D33 -3.01869 -0.00000 -0.00005 0.00005 0.00000 -3.01869 D34 0.76447 0.00000 -0.00004 0.00006 0.00002 0.76449 D35 -0.54400 -0.00000 -0.00004 0.00004 -0.00000 -0.54401 D36 -0.92362 -0.00000 -0.00008 0.00008 0.00000 -0.92362 D37 2.85954 0.00000 -0.00006 0.00008 0.00002 2.85956 D38 1.55106 0.00000 -0.00006 0.00006 -0.00000 1.55106 D39 -0.03832 0.00000 0.00004 0.00000 0.00005 -0.03827 D40 -2.56363 0.00000 -0.00006 0.00000 -0.00006 -2.56369 D41 2.45034 -0.00000 0.00004 -0.00002 0.00002 2.45036 D42 -0.07498 -0.00000 -0.00006 -0.00002 -0.00008 -0.07506 D43 0.10052 -0.00000 0.00006 -0.00006 -0.00000 0.10052 D44 2.67371 -0.00000 -0.00001 -0.00002 -0.00003 2.67369 D45 -2.36163 -0.00000 0.00004 -0.00004 -0.00000 -2.36163 D46 0.21156 -0.00000 -0.00003 0.00000 -0.00003 0.21154 D47 -2.85267 0.00000 -0.00011 0.00000 -0.00011 -2.85278 D48 0.30337 0.00000 -0.00007 -0.00003 -0.00010 0.30327 D49 -0.25752 -0.00000 -0.00001 -0.00001 -0.00002 -0.25753 D50 2.89853 -0.00000 0.00003 -0.00004 -0.00001 2.89852 D51 2.32172 -0.00000 -0.00010 -0.00001 -0.00011 2.32161 D52 -0.80542 -0.00000 -0.00006 -0.00005 -0.00011 -0.80553 D53 0.03078 0.00000 0.00012 0.00004 0.00016 0.03094 D54 3.04222 0.00000 0.00016 -0.00003 0.00013 3.04236 D55 -2.52053 0.00000 0.00002 0.00003 0.00005 -2.52048 D56 0.49091 0.00000 0.00007 -0.00004 0.00003 0.49094 D57 1.19153 0.00000 0.00011 0.00003 0.00014 1.19166 D58 -2.08022 0.00000 0.00015 -0.00004 0.00012 -2.08010 D59 -0.21493 0.00000 0.00003 0.00005 0.00008 -0.21485 D60 -2.56679 0.00000 0.00001 0.00005 0.00006 -2.56672 D61 2.31343 0.00000 -0.00006 0.00005 -0.00001 2.31342 D62 -0.03843 0.00000 -0.00007 0.00004 -0.00003 -0.03846 D63 3.13316 0.00000 0.00001 -0.00002 -0.00001 3.13315 D64 -0.20400 0.00000 0.00003 -0.00001 0.00002 -0.20398 D65 -0.02303 0.00000 -0.00003 0.00002 -0.00001 -0.02305 D66 2.92299 0.00000 -0.00001 0.00003 0.00001 2.92301 D67 -2.84900 0.00000 -0.00006 0.00008 0.00002 -2.84898 D68 0.46886 0.00000 -0.00012 0.00008 -0.00004 0.46882 D69 0.48422 0.00000 -0.00009 0.00008 -0.00001 0.48421 D70 -2.48110 0.00000 -0.00014 0.00007 -0.00007 -2.48117 D71 -0.25699 -0.00000 0.00015 -0.00013 0.00001 -0.25698 D72 2.69593 -0.00000 0.00019 -0.00012 0.00007 2.69600 D73 2.76674 0.00000 -0.00009 0.00004 -0.00005 2.76669 D74 -0.24019 0.00000 -0.00014 0.00011 -0.00002 -0.24022 D75 -0.09103 0.00000 -0.00037 0.00001 -0.00037 -0.09140 D76 3.02341 0.00000 -0.00040 0.00009 -0.00031 3.02310 D77 1.24799 -0.00000 -0.00037 -0.00002 -0.00039 1.24760 D78 -1.92075 -0.00000 -0.00040 0.00006 -0.00034 -1.92109 D79 -2.68755 -0.00000 -0.00033 -0.00003 -0.00036 -2.68790 D80 0.42689 -0.00000 -0.00035 0.00005 -0.00030 0.42659 D81 0.00548 -0.00000 0.00006 -0.00013 -0.00008 0.00541 D82 -3.13585 0.00000 0.00009 -0.00008 0.00001 -3.13583 D83 3.14082 -0.00000 -0.00010 -0.00004 -0.00013 3.14069 D84 -0.00051 -0.00000 -0.00006 0.00002 -0.00004 -0.00055 D85 -3.13503 -0.00000 -0.00084 -0.00010 -0.00095 -3.13598 D86 0.00658 -0.00000 -0.00085 -0.00010 -0.00095 0.00562 D87 0.00629 -0.00000 -0.00088 -0.00016 -0.00104 0.00525 D88 -3.13529 -0.00000 -0.00089 -0.00016 -0.00105 -3.13634 D89 -3.14108 -0.00000 -0.00006 -0.00000 -0.00006 -3.14114 D90 0.00112 -0.00000 -0.00012 -0.00001 -0.00013 0.00099 D91 0.00050 -0.00000 -0.00005 -0.00000 -0.00006 0.00044 D92 -3.14049 -0.00000 -0.00011 -0.00001 -0.00012 -3.14061 D93 3.14141 0.00000 0.00005 0.00000 0.00005 3.14147 D94 -0.00021 0.00000 0.00004 0.00000 0.00005 -0.00016 D95 -0.00016 0.00000 0.00004 0.00000 0.00004 -0.00012 D96 3.14140 0.00000 0.00003 0.00000 0.00004 3.14144 D97 -0.00043 0.00000 0.00003 0.00000 0.00003 -0.00041 D98 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14057 0.00000 0.00008 0.00001 0.00009 3.14065 D100 -0.00068 0.00000 0.00005 0.00001 0.00006 -0.00062 D101 0.00003 0.00000 0.00001 0.00000 0.00001 0.00005 D102 -3.14126 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D103 3.14128 0.00000 0.00004 0.00000 0.00004 3.14132 D104 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00002 D105 0.00030 -0.00000 -0.00002 -0.00000 -0.00002 0.00027 D106 -3.14151 -0.00000 -0.00001 -0.00000 -0.00002 -3.14153 D107 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14157 D108 -0.00022 0.00000 -0.00001 0.00000 -0.00001 -0.00023 D109 -0.00023 -0.00000 -0.00001 0.00000 -0.00001 -0.00023 D110 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14156 D112 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004155 0.000006 NO RMS Displacement 0.000737 0.000004 NO Predicted change in Energy=-1.146016D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731016 5.276595 7.318179 2 9 0 -1.123752 7.881997 3.771580 3 9 0 3.835927 9.718103 3.961283 4 8 0 3.137900 5.677401 4.877157 5 1 0 3.375355 5.429566 3.957572 6 7 0 5.318564 7.405552 0.969706 7 7 0 4.494972 6.000933 2.519088 8 7 0 4.997182 7.111910 3.110282 9 7 0 2.017024 7.547177 8.471863 10 7 0 -0.448647 9.373965 15.437551 11 6 0 4.708064 6.227271 1.237184 12 6 0 5.478358 7.935319 2.169525 13 6 0 4.934031 7.258812 4.555106 14 6 0 3.530118 6.986932 5.059157 15 6 0 2.381318 8.045054 4.920653 16 6 0 1.044713 7.521904 4.566287 17 6 0 0.091636 8.350342 4.105509 18 6 0 0.285295 9.780724 4.194376 19 6 0 1.561097 10.218821 4.183399 20 6 0 2.591171 9.396405 4.384823 21 6 0 3.039621 7.614813 6.291402 22 6 0 2.289957 6.927775 7.363034 23 6 0 1.088347 5.482378 8.894825 24 6 0 1.332701 6.743498 9.357145 25 6 0 0.942453 7.293245 10.668591 26 6 0 0.252161 6.520129 11.608919 27 6 0 -0.107769 7.049853 12.835032 28 6 0 0.220845 8.373921 13.142765 29 6 0 0.910384 9.156430 12.212659 30 6 0 1.265170 8.615974 10.988634 31 6 0 -0.149660 8.927313 14.412391 32 1 0 4.413056 5.518242 0.476975 33 1 0 5.925330 8.891132 2.399290 34 1 0 0.837022 6.468431 4.694162 35 1 0 -0.577031 10.401506 4.431430 36 1 0 3.647257 8.419369 6.691605 37 1 0 0.577611 4.667956 9.386005 38 1 0 -0.009847 5.492150 11.387744 39 1 0 -0.642280 6.442837 13.556333 40 1 0 1.164973 10.182537 12.451472 41 1 0 1.799244 9.215740 10.262766 42 1 0 5.279342 8.255168 4.811140 43 1 0 5.594771 6.520813 5.016401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245587 0.000000 3 F 5.952007 5.292040 0.000000 4 O 2.845796 4.923843 4.201587 0.000000 5 H 3.744453 5.127473 4.313199 0.981552 0.000000 6 N 7.596451 7.041373 4.061482 4.796871 4.075282 7 N 5.585284 6.056170 4.041239 2.739855 1.910298 8 N 5.634059 6.204530 2.977409 2.938808 2.485660 9 N 2.562875 5.662971 5.326036 4.204085 5.167994 10 N 9.352196 11.780348 12.254825 11.749461 12.726791 11 C 6.837039 6.570492 4.513008 4.002146 3.132564 12 C 6.900726 6.793915 3.014348 4.231690 3.728073 13 C 4.671516 6.139952 2.758001 2.414676 2.476420 14 C 3.356368 4.910958 2.959415 1.379068 1.913852 15 C 3.719596 3.692218 2.415650 2.485978 2.959124 16 C 3.617366 2.337406 3.602803 2.807181 3.190659 17 C 4.738854 1.344627 3.988895 4.125504 4.397230 18 C 5.668813 2.401943 3.558826 5.043888 5.342016 19 C 5.855025 3.583121 2.339852 4.857170 5.126353 20 C 5.130037 4.058343 1.353622 3.791081 4.066116 21 C 2.869492 4.873865 3.238423 2.400690 3.214776 22 C 1.743796 5.046037 4.663460 2.908956 3.875550 23 C 1.714987 6.074470 7.059064 4.514460 5.441476 24 C 2.543195 6.207163 6.650544 4.946271 5.920662 25 C 3.989232 7.223890 7.696759 6.400910 7.377675 26 C 4.705724 8.072899 9.030877 7.372537 8.335873 27 C 6.079576 9.158102 10.070536 8.703204 9.672992 28 C 6.767559 9.479928 9.958677 9.170644 10.148297 29 C 6.299404 8.775744 8.772654 8.418732 9.386802 30 C 4.984045 7.637508 7.563540 7.035089 8.002619 31 C 8.197105 10.736311 11.213202 10.596729 11.574247 32 H 7.352130 6.862799 5.487469 4.583989 3.633077 33 H 7.406256 7.251972 2.736661 4.923176 4.573080 34 H 3.017476 2.587269 4.482288 2.439929 2.839884 35 H 6.318633 2.661246 4.490242 6.026322 6.369152 36 H 3.733846 5.619417 3.029350 3.327169 4.060516 37 H 2.444727 6.689280 8.096185 5.282402 6.154292 38 H 4.431526 8.059659 9.370217 7.233973 8.165229 39 H 6.775487 9.901737 11.083622 9.497566 10.454871 40 H 7.123158 9.266675 8.912519 9.030999 9.981126 41 H 4.918547 7.242808 6.641470 6.581536 7.521616 42 H 5.267615 6.497658 2.223934 3.351867 3.512516 43 H 4.666355 6.967134 3.798614 2.601335 2.690306 6 7 8 9 10 6 N 0.000000 7 N 2.247630 0.000000 8 N 2.184394 1.354988 0.000000 9 N 8.197718 6.630733 6.149581 0.000000 10 N 15.698851 14.237395 13.665121 7.611669 0.000000 11 C 1.353735 1.319058 2.091570 7.830991 15.431907 12 C 1.321270 2.197974 1.339610 7.200760 14.602726 13 C 3.608946 2.433188 1.453646 4.892143 12.323745 14 C 4.483011 2.890517 2.442542 3.774903 11.368358 15 C 4.964509 3.796508 3.315260 3.604398 10.971776 16 C 5.587015 4.290532 4.232028 4.024867 11.128551 17 C 6.168198 5.236967 5.156411 4.839137 11.391001 18 C 6.432242 5.900406 5.522655 5.126843 11.274445 19 C 5.688661 5.400753 4.755120 5.073114 11.463368 20 C 4.802623 4.316787 3.554190 4.522520 11.463150 21 C 5.792911 4.353506 3.768884 2.409292 9.945586 22 C 7.090513 5.402309 5.044688 1.299097 8.870267 23 C 9.186993 7.247345 7.169052 2.303200 7.766214 24 C 9.309916 7.570362 7.251720 1.377651 6.860314 25 C 10.641021 8.983589 8.579146 2.458617 5.385864 26 C 11.817160 10.044703 9.751527 3.743086 4.826379 27 C 13.052110 11.344786 10.983403 4.878455 3.505824 28 C 13.232832 11.694518 11.182880 5.072188 2.591206 29 C 12.202524 10.806098 10.185050 4.219941 3.506312 30 C 10.875387 9.434154 8.846387 2.835798 4.827482 31 C 14.591881 13.099121 12.550830 6.472184 1.157517 32 H 2.150504 2.099982 3.132935 8.589283 16.196345 33 H 2.149145 3.227000 2.128991 7.345558 14.520915 34 H 5.902032 4.281366 4.497741 4.102087 11.203369 35 H 7.464403 6.981927 6.605962 5.585823 11.054729 36 H 6.046587 4.896667 4.044456 2.566651 9.704600 37 H 10.040177 8.017300 8.055447 3.346263 7.734399 38 H 11.857006 9.960187 9.808687 4.102890 5.626897 39 H 13.960002 12.182259 11.889962 5.843227 3.488264 40 H 12.521778 11.279493 10.553313 4.848547 3.489158 41 H 10.100661 8.807183 8.112394 2.457410 5.644152 42 H 3.934463 3.309126 2.068713 4.954277 12.123621 43 H 4.151481 2.777842 2.083218 5.078771 12.379974 11 12 13 14 15 11 C 0.000000 12 C 2.092854 0.000000 13 C 3.481917 2.538691 0.000000 14 C 4.070886 3.611792 1.516231 0.000000 15 C 4.720807 4.143959 2.695949 1.567976 0.000000 16 C 5.116555 5.056934 3.898222 2.589664 1.478437 17 C 5.834906 5.739081 4.984212 3.819882 2.449553 18 C 6.397882 5.871409 5.301029 4.368295 2.816619 19 C 5.875036 4.961351 4.502944 3.884470 2.437534 20 C 4.942901 3.921500 3.176050 2.672435 1.468775 21 C 5.500372 4.800003 2.594272 1.467396 1.580324 22 C 6.622989 6.176858 3.871068 2.617126 2.687356 23 C 8.502745 8.397545 6.064500 4.789392 4.902359 24 C 8.808707 8.382648 6.024508 4.833281 4.740897 25 C 10.211149 9.655092 7.301272 6.185110 5.972800 26 C 11.292197 10.882006 8.498343 7.339094 7.182730 27 C 12.584870 12.072361 9.696421 8.585011 8.356038 28 C 12.902949 12.175623 9.859284 8.844193 8.507581 29 C 11.977620 11.100541 8.856003 7.921005 7.521446 30 C 10.613679 9.797495 7.529456 6.553050 6.196138 31 C 14.299432 13.510973 11.215786 10.236642 9.862927 32 H 1.080588 3.137173 4.464544 4.892139 5.500819 33 H 3.150933 1.079886 2.880050 4.054369 4.430930 34 H 5.195558 5.483388 4.174867 2.766737 2.218533 35 H 7.453836 6.918528 6.345362 5.377921 3.813665 36 H 5.973383 4.902697 2.750873 2.174968 2.208842 37 H 9.267977 9.315072 7.002037 5.728575 5.881966 38 H 11.217529 11.002955 8.616726 7.403833 7.352432 39 H 13.432575 13.013420 10.619941 9.481928 9.288930 40 H 12.407976 11.374256 9.225322 8.393577 7.922220 41 H 9.942499 8.981976 6.799546 5.919549 5.499771 42 H 4.148720 2.668340 1.085135 2.174792 2.907694 43 H 3.892929 3.181050 1.092709 2.117047 3.557915 16 17 18 19 20 16 C 0.000000 17 C 1.344240 0.000000 18 C 2.411908 1.446165 0.000000 19 C 2.772475 2.378360 1.348970 0.000000 20 C 2.436845 2.723957 2.345429 1.333414 0.000000 21 C 2.638999 3.742960 4.083504 3.662044 2.647682 22 C 3.118560 4.179448 4.711516 4.633821 3.880026 23 C 4.785166 5.670644 6.419883 6.697382 6.157776 24 C 4.862219 5.630442 6.080788 6.236801 5.774569 25 C 6.107443 6.701895 6.966697 7.141389 6.828418 26 C 7.157539 7.725064 8.099878 8.398333 8.119821 27 C 8.362009 8.828115 9.070452 9.363665 9.175871 28 C 8.657983 9.038211 9.058528 9.245008 9.130470 29 C 7.820276 8.188163 8.066805 8.125338 8.009847 30 C 6.518599 6.987500 6.962667 6.997708 6.780684 31 C 10.017358 10.325838 10.262812 10.451170 10.405975 32 H 5.664174 6.313614 7.001874 6.630738 5.799197 33 H 5.512811 6.102101 5.985291 4.898197 3.913344 34 H 1.081338 2.108009 3.394919 3.853646 3.427208 35 H 3.307620 2.181883 1.088655 2.160205 3.324139 36 H 3.477881 4.397170 4.403661 3.725747 2.718669 37 H 5.620755 6.455988 7.292384 7.671145 7.171086 38 H 7.194740 7.823715 8.379948 8.758532 8.429081 39 H 9.210389 9.669297 9.982391 10.342380 10.163433 40 H 8.322835 8.611858 8.313539 8.277637 8.229391 41 H 5.990682 6.447996 6.279857 6.166165 5.933802 42 H 4.304616 5.236342 5.258159 4.251511 2.951345 43 H 4.680579 5.870384 6.284369 5.535313 4.205893 21 22 23 24 25 21 C 0.000000 22 C 1.477299 0.000000 23 C 3.890059 2.424752 0.000000 24 C 3.615459 2.219634 1.365237 0.000000 25 C 4.864288 3.588320 2.539050 1.474587 0.000000 26 C 6.102807 4.727191 3.023648 2.507578 1.399439 27 C 7.283154 5.975513 4.406008 3.776838 2.419850 28 C 7.447343 6.306969 5.211390 4.269125 2.794659 29 C 6.478542 5.512620 4.953620 3.762254 2.420048 30 C 5.120057 4.128581 3.772894 2.484449 1.398637 31 C 8.822960 7.722908 6.621463 5.702803 4.228348 32 H 6.331627 7.342489 9.050700 9.478779 10.911680 33 H 5.010474 6.458286 8.786807 8.609084 9.785890 34 H 2.952424 3.073254 4.322156 4.697315 6.032018 35 H 4.930043 5.374079 6.847861 6.425789 7.132482 36 H 1.084755 2.125543 4.475278 3.907789 4.939690 37 H 4.931737 3.483005 1.079534 2.208816 2.944534 38 H 6.306953 4.852671 2.724110 2.737086 2.160556 39 H 8.228557 6.869508 5.064308 4.650176 3.402004 40 H 6.932098 6.144206 5.894668 4.629254 3.402380 41 H 4.457940 3.726127 4.039137 2.673910 2.143541 42 H 2.759996 4.148561 6.475282 6.207035 7.351437 43 H 3.057982 4.073586 6.035592 6.087437 7.361248 26 27 28 29 30 26 C 0.000000 27 C 1.383296 0.000000 28 C 2.406285 1.398515 0.000000 29 C 2.783495 2.421085 1.397456 0.000000 30 C 2.409047 2.783322 2.406135 1.384270 0.000000 31 C 3.716914 2.452483 1.433689 2.452552 3.717632 32 H 11.926316 13.247840 13.643745 12.776204 11.401759 33 H 11.073562 12.193987 12.175012 11.023714 9.775972 34 H 6.939640 8.216109 8.682710 7.984892 6.664505 35 H 8.201768 9.059488 8.979703 8.019360 7.041218 36 H 6.270069 7.329222 7.304782 6.206107 4.917057 37 H 2.911668 4.247230 5.289112 5.314801 4.316017 38 H 1.083655 2.128537 3.382000 3.867074 3.397534 39 H 2.144393 1.083719 2.155251 3.402913 3.867037 40 H 3.867345 3.403043 2.154149 1.083856 2.145706 41 H 3.387021 3.865788 3.390339 2.143752 1.082515 42 H 8.630916 9.739435 9.747742 8.641906 7.375987 43 H 8.485563 9.691741 9.917202 8.981986 7.668293 31 32 33 34 35 31 C 0.000000 32 H 15.054433 0.000000 33 H 13.461850 4.166372 0.000000 34 H 10.072914 5.610307 6.084965 0.000000 35 H 10.098290 8.024023 6.977931 4.187798 0.000000 36 H 8.618881 6.901059 4.882228 3.961484 5.184773 37 H 6.628393 9.736758 9.759483 5.032137 7.665156 38 H 4.579125 11.773175 11.294765 6.817210 8.533099 39 H 2.673599 14.052790 13.176011 8.984824 9.946818 40 H 2.673770 13.254972 11.197102 8.606857 8.209970 41 H 4.593561 10.782634 8.886181 6.283543 6.407590 42 H 11.050333 5.198673 2.576582 4.789605 6.248844 43 H 11.272726 4.796664 3.546400 4.768937 7.313899 36 37 38 39 40 36 H 0.000000 37 H 5.545775 0.000000 38 H 6.633004 2.243069 0.000000 39 H 8.332545 4.693610 2.450828 0.000000 40 H 6.515103 6.336615 4.950905 4.297934 0.000000 41 H 4.099091 4.789930 4.289931 4.949507 2.475365 42 H 2.495358 7.476882 8.880400 10.715809 8.889177 43 H 3.194313 6.906404 8.547743 10.575317 9.397426 41 42 43 41 H 0.000000 42 H 6.538655 0.000000 43 H 7.013772 1.774715 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3202093 0.0637691 0.0616341 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.4112553942 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000301 -0.000336 0.000208 Rot= 1.000000 0.000007 -0.000007 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2145. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1210 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2996 2909. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936535 A.U. after 6 cycles NFock= 6 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 0.000000733 -0.000010745 0.000006342 2 9 -0.000004261 -0.000004384 -0.000001480 3 9 -0.000002740 -0.000001699 0.000003596 4 8 0.000003570 -0.000015593 -0.000018086 5 1 -0.000006735 0.000003333 0.000011149 6 7 0.000002856 0.000010647 -0.000023351 7 7 0.000005385 0.000007633 -0.000001257 8 7 -0.000010194 0.000005340 -0.000014090 9 7 -0.000001684 0.000000458 0.000003142 10 7 -0.000002435 0.000004169 0.000008297 11 6 -0.000004571 -0.000014349 0.000017193 12 6 0.000007057 -0.000013011 0.000023839 13 6 -0.000003832 -0.000003732 0.000001098 14 6 0.000001055 0.000024264 0.000003401 15 6 0.000004196 -0.000017533 -0.000003743 16 6 -0.000002224 0.000015202 0.000000319 17 6 0.000006599 -0.000001855 -0.000002113 18 6 0.000001870 0.000004347 0.000003871 19 6 0.000003142 -0.000001620 -0.000005687 20 6 0.000004624 0.000007661 -0.000001385 21 6 0.000000024 -0.000003862 0.000009532 22 6 -0.000002162 0.000003202 -0.000004980 23 6 -0.000000911 0.000008516 -0.000008003 24 6 0.000000728 -0.000000829 0.000004132 25 6 0.000002275 0.000005224 0.000000422 26 6 0.000000994 -0.000000034 -0.000011053 27 6 -0.000003311 0.000007561 0.000011637 28 6 -0.000001786 -0.000005615 -0.000001056 29 6 -0.000000656 0.000009099 0.000007407 30 6 -0.000000867 -0.000016599 -0.000004901 31 6 0.000000611 -0.000006575 -0.000009784 32 1 0.000000628 0.000001813 -0.000001836 33 1 -0.000000599 0.000000497 0.000002855 34 1 -0.000000276 -0.000001479 -0.000002336 35 1 0.000004468 0.000002110 0.000003075 36 1 -0.000000531 0.000002184 -0.000001053 37 1 -0.000000829 -0.000001164 -0.000002582 38 1 -0.000003012 0.000000907 -0.000000328 39 1 -0.000000632 0.000000367 -0.000002165 40 1 -0.000000384 -0.000003544 -0.000000356 41 1 0.000000679 0.000001034 -0.000000654 42 1 -0.000000847 -0.000000061 0.000001465 43 1 0.000003986 -0.000001288 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024264 RMS 0.000006990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013766 RMS 0.000003365 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= -1.52D-08 DEPred=-1.15D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 2.27D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00211 0.00550 0.01029 0.01105 Eigenvalues --- 0.01458 0.01478 0.01559 0.01724 0.01804 Eigenvalues --- 0.01852 0.01874 0.01964 0.02093 0.02118 Eigenvalues --- 0.02125 0.02170 0.02176 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02331 0.02392 Eigenvalues --- 0.02444 0.02470 0.02512 0.02534 0.02602 Eigenvalues --- 0.02703 0.03015 0.03660 0.03726 0.04683 Eigenvalues --- 0.05102 0.05500 0.05769 0.06338 0.06527 Eigenvalues --- 0.08561 0.08833 0.09325 0.11086 0.12694 Eigenvalues --- 0.13275 0.15839 0.15881 0.15957 0.15993 Eigenvalues --- 0.16000 0.16000 0.16008 0.16081 0.16339 Eigenvalues --- 0.16659 0.17831 0.18050 0.20395 0.21171 Eigenvalues --- 0.22040 0.22717 0.22935 0.22991 0.23465 Eigenvalues --- 0.23933 0.24127 0.24334 0.24764 0.24997 Eigenvalues --- 0.25022 0.25405 0.25905 0.26051 0.27926 Eigenvalues --- 0.29509 0.30161 0.31499 0.31616 0.33192 Eigenvalues --- 0.33250 0.33500 0.34603 0.35013 0.35086 Eigenvalues --- 0.35247 0.35295 0.35364 0.35434 0.35475 Eigenvalues --- 0.35499 0.35561 0.35685 0.35809 0.35948 Eigenvalues --- 0.36016 0.36137 0.36319 0.40365 0.42189 Eigenvalues --- 0.42748 0.43271 0.45575 0.46023 0.46677 Eigenvalues --- 0.46994 0.47845 0.48228 0.49373 0.49891 Eigenvalues --- 0.50401 0.51453 0.52396 0.52778 0.54492 Eigenvalues --- 0.55967 0.56298 0.58327 0.60355 0.64676 Eigenvalues --- 0.65746 0.69455 1.44125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.30270506D-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: 2.37830 -1.37830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00108537 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29530 0.00001 0.00001 0.00000 0.00001 3.29531 R2 3.24086 -0.00000 -0.00001 -0.00000 -0.00001 3.24085 R3 2.54098 0.00001 -0.00004 0.00002 -0.00002 2.54095 R4 2.55797 -0.00001 0.00005 -0.00002 0.00003 2.55800 R5 1.85486 -0.00001 -0.00000 -0.00001 -0.00001 1.85485 R6 2.60606 0.00001 -0.00001 0.00001 -0.00000 2.60606 R7 2.55819 0.00001 0.00001 0.00001 0.00001 2.55820 R8 2.49684 0.00001 -0.00003 0.00002 -0.00001 2.49683 R9 2.56056 -0.00001 0.00002 -0.00001 0.00001 2.56056 R10 2.49266 -0.00001 -0.00001 -0.00000 -0.00001 2.49265 R11 2.53150 -0.00001 0.00003 -0.00002 0.00001 2.53151 R12 2.74699 -0.00000 -0.00002 0.00001 -0.00001 2.74699 R13 2.45494 0.00000 0.00000 0.00000 0.00001 2.45494 R14 2.60338 -0.00000 0.00001 -0.00000 0.00001 2.60339 R15 2.18739 0.00001 0.00004 -0.00001 0.00003 2.18742 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04201 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86526 -0.00001 0.00003 -0.00001 0.00002 2.86529 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R20 2.06492 0.00000 -0.00002 0.00001 -0.00001 2.06491 R21 2.96304 -0.00001 -0.00005 0.00002 -0.00003 2.96301 R22 2.77298 0.00000 -0.00001 0.00000 -0.00001 2.77297 R23 2.79384 -0.00000 -0.00000 -0.00001 -0.00001 2.79383 R24 2.77558 0.00000 -0.00005 0.00002 -0.00003 2.77555 R25 2.98638 0.00000 0.00008 -0.00001 0.00007 2.98645 R26 2.54025 -0.00001 0.00001 -0.00000 0.00000 2.54025 R27 2.04343 0.00000 -0.00001 0.00000 -0.00000 2.04343 R28 2.73286 0.00000 0.00002 -0.00001 0.00001 2.73287 R29 2.54918 -0.00000 0.00001 0.00000 0.00001 2.54920 R30 2.05726 -0.00000 0.00000 -0.00000 0.00000 2.05726 R31 2.51979 -0.00000 0.00001 0.00000 0.00001 2.51980 R32 2.79169 -0.00000 -0.00001 0.00000 -0.00001 2.79168 R33 2.04989 0.00000 -0.00001 0.00000 -0.00001 2.04988 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00001 0.00000 -0.00000 2.04002 R36 2.78657 -0.00000 0.00000 -0.00000 -0.00000 2.78657 R37 2.64456 -0.00000 0.00001 -0.00000 0.00000 2.64456 R38 2.64304 -0.00001 0.00002 -0.00001 0.00001 2.64305 R39 2.61405 0.00001 -0.00001 0.00001 0.00000 2.61405 R40 2.04781 -0.00000 -0.00001 0.00000 -0.00001 2.04781 R41 2.64281 -0.00001 0.00001 -0.00001 0.00000 2.64281 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00001 -0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00001 0.00000 -0.00001 2.70927 R45 2.61589 0.00001 -0.00002 0.00001 -0.00001 2.61588 R46 2.04819 -0.00000 0.00000 -0.00000 -0.00000 2.04819 R47 2.04566 0.00000 -0.00001 0.00000 -0.00000 2.04565 A1 1.55364 -0.00000 0.00001 0.00000 0.00001 1.55365 A2 1.86983 0.00000 -0.00000 -0.00000 -0.00000 1.86983 A3 1.79682 -0.00001 0.00003 -0.00003 0.00000 1.79682 A4 1.79615 0.00000 0.00001 -0.00001 0.00000 1.79616 A5 1.90784 0.00000 -0.00001 0.00000 -0.00000 1.90784 A6 2.09488 -0.00000 -0.00003 0.00001 -0.00002 2.09486 A7 2.28034 -0.00000 0.00004 -0.00002 0.00002 2.28036 A8 1.95487 0.00000 -0.00001 0.00001 -0.00000 1.95487 A9 1.99789 0.00000 -0.00002 0.00002 -0.00000 1.99788 A10 2.15943 -0.00000 0.00003 -0.00002 0.00001 2.15944 A11 2.12587 0.00000 -0.00002 0.00001 -0.00001 2.12586 A12 1.92604 0.00000 -0.00001 0.00001 0.00000 1.92604 A13 2.21199 0.00000 0.00005 -0.00002 0.00003 2.21202 A14 2.14515 -0.00000 -0.00003 0.00000 -0.00003 2.14512 A15 1.93106 -0.00000 -0.00003 0.00003 0.00000 1.93106 A16 1.88965 0.00000 0.00002 -0.00001 0.00001 1.88967 A17 1.90188 -0.00000 0.00002 -0.00002 -0.00000 1.90188 A18 1.96151 -0.00000 0.00001 -0.00001 -0.00000 1.96151 A19 1.87386 0.00000 -0.00003 0.00002 -0.00002 1.87384 A20 1.90509 -0.00000 0.00002 -0.00001 0.00000 1.90509 A21 1.97114 -0.00000 0.00001 -0.00000 0.00001 1.97115 A22 2.00509 0.00000 0.00002 -0.00002 -0.00001 2.00509 A23 2.00652 0.00000 0.00000 -0.00000 -0.00000 2.00652 A24 2.12706 -0.00000 -0.00005 0.00003 -0.00002 2.12704 A25 2.10824 -0.00000 -0.00001 0.00001 -0.00000 2.10823 A26 2.03170 0.00000 0.00005 -0.00002 0.00003 2.03173 A27 2.15128 -0.00000 0.00003 0.00001 0.00004 2.15132 A28 1.94689 -0.00000 0.00000 -0.00000 -0.00000 1.94689 A29 2.08078 0.00000 -0.00002 0.00002 -0.00000 2.08078 A30 2.10296 -0.00000 -0.00005 -0.00000 -0.00006 2.10291 A31 2.10027 0.00000 -0.00001 0.00001 0.00000 2.10027 A32 2.08292 -0.00000 -0.00001 0.00000 -0.00000 2.08292 A33 2.09990 -0.00000 0.00001 -0.00001 0.00000 2.09991 A34 2.10753 -0.00000 0.00004 -0.00002 0.00002 2.10755 A35 2.07237 0.00001 -0.00002 0.00002 -0.00000 2.07237 A36 2.08697 -0.00000 -0.00001 -0.00000 -0.00001 2.08695 A37 2.03462 0.00000 0.00003 -0.00000 0.00003 2.03465 A38 2.06158 0.00000 -0.00006 0.00002 -0.00004 2.06154 A39 2.17210 -0.00000 0.00004 -0.00002 0.00002 2.17212 A40 2.12830 -0.00000 -0.00006 0.00000 -0.00006 2.12825 A41 2.05352 -0.00000 -0.00003 0.00001 -0.00001 2.05350 A42 2.11359 0.00000 -0.00002 -0.00000 -0.00002 2.11357 A43 2.10854 -0.00000 0.00004 -0.00000 0.00004 2.10858 A44 2.18926 0.00001 -0.00002 0.00001 -0.00000 2.18926 A45 2.02632 -0.00000 0.00003 -0.00001 0.00003 2.02635 A46 2.14650 0.00000 0.00003 0.00001 0.00004 2.14654 A47 1.92989 -0.00000 0.00003 -0.00003 0.00000 1.92989 A48 1.94074 -0.00000 -0.00003 0.00001 -0.00003 1.94072 A49 1.98896 -0.00000 -0.00000 -0.00001 -0.00001 1.98895 A50 2.19489 0.00001 0.00000 0.00001 0.00001 2.19490 A51 2.09906 -0.00000 0.00000 -0.00001 -0.00000 2.09905 A52 1.93381 0.00001 -0.00001 0.00000 -0.00000 1.93380 A53 2.10025 -0.00001 0.00003 -0.00002 0.00001 2.10026 A54 2.24912 -0.00000 -0.00002 0.00001 -0.00001 2.24911 A55 1.99344 -0.00000 0.00001 -0.00001 0.00000 1.99345 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21203 0.00000 -0.00001 0.00001 -0.00001 2.21203 A58 2.12019 0.00000 -0.00001 0.00000 -0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00001 -0.00000 0.00001 2.07434 A61 2.10874 0.00000 -0.00001 0.00000 -0.00000 2.10874 A62 2.10155 0.00000 0.00001 -0.00000 0.00001 2.10156 A63 2.07290 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00001 0.00000 -0.00001 2.09030 A65 2.09878 -0.00000 0.00000 -0.00000 0.00000 2.09878 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09397 -0.00000 0.00002 -0.00000 0.00001 2.09398 A68 2.09391 -0.00000 -0.00002 0.00001 -0.00001 2.09390 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09021 -0.00000 -0.00001 -0.00000 -0.00001 2.09020 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09931 0.00000 0.00001 -0.00000 0.00001 2.09932 A73 2.10882 0.00000 -0.00000 0.00001 0.00000 2.10882 A74 2.07645 -0.00000 -0.00001 0.00000 -0.00001 2.07644 A75 2.09792 -0.00000 0.00002 -0.00001 0.00001 2.09793 A76 3.14152 0.00000 0.00006 -0.00000 0.00005 3.14157 A77 3.14182 0.00000 -0.00003 0.00006 0.00003 3.14185 D1 0.00915 0.00000 -0.00008 0.00028 0.00020 0.00934 D2 3.12513 0.00000 -0.00001 0.00016 0.00015 3.12528 D3 -0.00784 -0.00000 0.00010 -0.00029 -0.00019 -0.00803 D4 3.13944 -0.00000 0.00017 -0.00009 0.00008 3.13952 D5 -0.81283 -0.00000 0.00014 -0.00006 0.00008 -0.81275 D6 1.73408 -0.00000 0.00010 -0.00005 0.00005 1.73412 D7 2.95502 0.00000 0.00015 -0.00006 0.00009 2.95511 D8 -0.00824 0.00000 -0.00002 0.00004 0.00002 -0.00822 D9 3.13397 0.00000 -0.00002 0.00005 0.00003 3.13400 D10 0.00778 -0.00000 0.00006 -0.00014 -0.00007 0.00771 D11 -3.13185 0.00000 -0.00003 0.00002 -0.00001 -3.13187 D12 -0.00002 -0.00000 0.00007 -0.00015 -0.00008 -0.00010 D13 3.12624 0.00000 0.00002 -0.00005 -0.00003 3.12621 D14 0.00523 -0.00000 -0.00003 0.00007 0.00004 0.00527 D15 -3.13697 0.00000 -0.00003 0.00006 0.00003 -3.13694 D16 -0.00517 0.00000 -0.00009 0.00019 0.00010 -0.00506 D17 3.13456 -0.00000 0.00000 0.00004 0.00004 3.13460 D18 -3.12927 0.00000 -0.00003 0.00008 0.00004 -3.12922 D19 0.01046 -0.00000 0.00006 -0.00007 -0.00002 0.01044 D20 -0.87141 -0.00000 -0.00012 -0.00006 -0.00018 -0.87159 D21 -3.02809 -0.00000 -0.00013 -0.00006 -0.00019 -3.02828 D22 1.18497 0.00000 -0.00017 -0.00003 -0.00020 1.18477 D23 2.25112 0.00000 -0.00018 0.00007 -0.00011 2.25100 D24 0.09443 0.00000 -0.00018 0.00006 -0.00012 0.09431 D25 -1.97569 0.00000 -0.00023 0.00009 -0.00013 -1.97583 D26 -0.00776 -0.00000 0.00004 -0.00019 -0.00015 -0.00790 D27 -3.12529 -0.00000 -0.00003 -0.00008 -0.00010 -3.12539 D28 0.00150 -0.00000 0.00004 -0.00004 -0.00000 0.00150 D29 -3.14041 0.00000 -0.00007 0.00005 -0.00002 -3.14044 D30 1.14983 -0.00000 -0.00001 0.00002 0.00000 1.14983 D31 -1.35018 0.00000 0.00001 0.00002 0.00003 -1.35014 D32 -2.65867 -0.00000 -0.00002 0.00001 -0.00000 -2.65868 D33 -3.01869 -0.00000 0.00000 0.00002 0.00002 -3.01867 D34 0.76449 0.00000 0.00003 0.00003 0.00005 0.76454 D35 -0.54401 -0.00000 -0.00000 0.00002 0.00002 -0.54399 D36 -0.92362 -0.00000 0.00000 0.00001 0.00001 -0.92361 D37 2.85956 0.00000 0.00003 0.00002 0.00005 2.85960 D38 1.55106 0.00000 -0.00000 0.00001 0.00001 1.55107 D39 -0.03827 0.00000 0.00006 -0.00003 0.00003 -0.03824 D40 -2.56369 0.00000 -0.00008 -0.00001 -0.00009 -2.56378 D41 2.45036 -0.00000 0.00003 -0.00003 0.00000 2.45036 D42 -0.07506 -0.00000 -0.00011 -0.00001 -0.00012 -0.07518 D43 0.10052 -0.00000 -0.00000 0.00003 0.00003 0.10055 D44 2.67369 0.00000 -0.00004 0.00005 0.00002 2.67370 D45 -2.36163 -0.00000 -0.00000 0.00004 0.00003 -2.36160 D46 0.21154 0.00000 -0.00004 0.00006 0.00002 0.21155 D47 -2.85278 0.00000 -0.00015 0.00004 -0.00011 -2.85290 D48 0.30327 0.00000 -0.00014 0.00001 -0.00013 0.30314 D49 -0.25753 -0.00000 -0.00002 0.00002 0.00000 -0.25753 D50 2.89852 -0.00000 -0.00001 -0.00000 -0.00001 2.89850 D51 2.32161 -0.00000 -0.00015 0.00004 -0.00011 2.32149 D52 -0.80553 -0.00000 -0.00015 0.00002 -0.00013 -0.80566 D53 0.03094 -0.00000 0.00022 -0.00012 0.00009 0.03103 D54 3.04236 0.00000 0.00018 -0.00005 0.00013 3.04248 D55 -2.52048 -0.00000 0.00007 -0.00010 -0.00003 -2.52051 D56 0.49094 0.00000 0.00004 -0.00003 0.00001 0.49095 D57 1.19166 -0.00000 0.00019 -0.00012 0.00007 1.19173 D58 -2.08010 0.00000 0.00016 -0.00005 0.00010 -2.08000 D59 -0.21485 0.00000 0.00011 -0.00005 0.00006 -0.21479 D60 -2.56672 0.00000 0.00009 -0.00003 0.00006 -2.56667 D61 2.31342 -0.00000 -0.00001 -0.00003 -0.00005 2.31337 D62 -0.03846 -0.00000 -0.00004 -0.00001 -0.00005 -0.03851 D63 3.13315 0.00000 -0.00001 -0.00000 -0.00002 3.13313 D64 -0.20398 0.00000 0.00002 -0.00002 0.00000 -0.20398 D65 -0.02305 0.00000 -0.00002 0.00002 -0.00000 -0.02305 D66 2.92301 0.00000 0.00002 0.00000 0.00002 2.92303 D67 -2.84898 0.00000 0.00003 -0.00000 0.00003 -2.84896 D68 0.46882 0.00000 -0.00006 0.00003 -0.00003 0.46879 D69 0.48421 0.00000 -0.00001 0.00002 0.00000 0.48421 D70 -2.48117 0.00000 -0.00010 0.00005 -0.00005 -2.48122 D71 -0.25698 -0.00000 0.00002 -0.00002 -0.00001 -0.25699 D72 2.69600 -0.00000 0.00010 -0.00005 0.00005 2.69605 D73 2.76669 0.00000 -0.00006 0.00010 0.00004 2.76673 D74 -0.24022 0.00000 -0.00003 0.00003 -0.00000 -0.24022 D75 -0.09140 0.00000 -0.00051 0.00017 -0.00033 -0.09173 D76 3.02310 0.00000 -0.00043 0.00005 -0.00038 3.02272 D77 1.24760 0.00000 -0.00054 0.00019 -0.00035 1.24725 D78 -1.92109 -0.00000 -0.00047 0.00007 -0.00040 -1.92148 D79 -2.68790 0.00000 -0.00049 0.00016 -0.00033 -2.68824 D80 0.42659 -0.00000 -0.00042 0.00003 -0.00038 0.42621 D81 0.00541 0.00000 -0.00010 0.00025 0.00015 0.00556 D82 -3.13583 0.00000 0.00002 0.00015 0.00017 -3.13566 D83 3.14069 -0.00000 -0.00018 0.00004 -0.00015 3.14054 D84 -0.00055 -0.00000 -0.00006 -0.00007 -0.00013 -0.00068 D85 -3.13598 -0.00000 -0.00130 -0.00019 -0.00149 -3.13746 D86 0.00562 -0.00000 -0.00132 -0.00017 -0.00149 0.00414 D87 0.00525 -0.00000 -0.00143 -0.00008 -0.00151 0.00374 D88 -3.13634 -0.00000 -0.00144 -0.00007 -0.00151 -3.13785 D89 -3.14114 -0.00000 -0.00009 0.00000 -0.00009 -3.14123 D90 0.00099 -0.00000 -0.00018 -0.00001 -0.00018 0.00081 D91 0.00044 -0.00000 -0.00008 -0.00001 -0.00009 0.00035 D92 -3.14061 -0.00000 -0.00016 -0.00002 -0.00018 -3.14079 D93 3.14147 0.00000 0.00007 -0.00001 0.00007 3.14153 D94 -0.00016 0.00000 0.00007 -0.00000 0.00006 -0.00010 D95 -0.00012 0.00000 0.00006 0.00001 0.00007 -0.00005 D96 3.14144 0.00000 0.00005 0.00001 0.00006 3.14150 D97 -0.00041 0.00000 0.00004 0.00001 0.00005 -0.00036 D98 3.14150 0.00000 -0.00001 0.00000 -0.00000 3.14150 D99 3.14065 0.00000 0.00012 0.00002 0.00014 3.14079 D100 -0.00062 0.00000 0.00008 0.00001 0.00009 -0.00053 D101 0.00005 -0.00000 0.00002 -0.00000 0.00002 0.00006 D102 -3.14125 -0.00000 0.00000 -0.00001 -0.00001 -3.14126 D103 3.14132 0.00000 0.00006 0.00001 0.00007 3.14139 D104 0.00002 0.00000 0.00005 -0.00000 0.00004 0.00007 D105 0.00027 -0.00000 -0.00003 -0.00000 -0.00004 0.00023 D106 -3.14153 -0.00000 -0.00002 -0.00000 -0.00002 -3.14155 D107 3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14156 D108 -0.00023 0.00000 -0.00001 0.00001 -0.00000 -0.00023 D109 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D110 3.14140 -0.00000 0.00000 -0.00000 0.00000 3.14140 D111 3.14156 -0.00000 -0.00002 -0.00000 -0.00002 3.14154 D112 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.006228 0.000006 NO RMS Displacement 0.001085 0.000004 NO Predicted change in Energy=-1.151356D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730897 5.276779 7.318158 2 9 0 -1.123901 7.880895 3.771067 3 9 0 3.835283 9.718292 3.961022 4 8 0 3.138235 5.677498 4.877364 5 1 0 3.375914 5.429569 3.957868 6 7 0 5.318712 7.405680 0.969850 7 7 0 4.495649 6.000950 2.519411 8 7 0 4.997322 7.112252 3.110454 9 7 0 2.016930 7.547348 8.471863 10 7 0 -0.447716 9.373731 15.438018 11 6 0 4.708697 6.227176 1.237485 12 6 0 5.478258 7.935687 2.169589 13 6 0 4.933987 7.259348 4.555247 14 6 0 3.530087 6.987160 5.059204 15 6 0 2.381035 8.044940 4.920382 16 6 0 1.044598 7.521411 4.565966 17 6 0 0.091330 8.349562 4.105063 18 6 0 0.284622 9.780004 4.193841 19 6 0 1.560308 10.218463 4.182912 20 6 0 2.590558 9.396293 4.384473 21 6 0 3.039309 7.615086 6.291308 22 6 0 2.289763 6.927993 7.362981 23 6 0 1.088117 5.482587 8.894750 24 6 0 1.332589 6.743661 9.357131 25 6 0 0.942470 7.293345 10.668643 26 6 0 0.250622 6.520760 11.608266 27 6 0 -0.109076 7.050388 12.834489 28 6 0 0.221300 8.373835 13.143014 29 6 0 0.912338 9.155836 12.213589 30 6 0 1.266895 8.615473 10.989461 31 6 0 -0.148966 8.927116 14.412752 32 1 0 4.414021 5.517896 0.477382 33 1 0 5.924830 8.891710 2.399255 34 1 0 0.837186 6.467890 4.693892 35 1 0 -0.577909 10.400558 4.430748 36 1 0 3.646664 8.419874 6.691462 37 1 0 0.577451 4.668145 9.385965 38 1 0 -0.012873 5.493310 11.386418 39 1 0 -0.644802 6.443794 13.555241 40 1 0 1.168269 10.181465 12.453016 41 1 0 1.802121 9.214831 10.264108 42 1 0 5.279010 8.255825 4.811184 43 1 0 5.594864 6.521583 5.016711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245298 0.000000 3 F 5.951961 5.292033 0.000000 4 O 2.845813 4.923886 4.201615 0.000000 5 H 3.744459 5.127595 4.313255 0.981546 0.000000 6 N 7.596423 7.041300 4.061508 4.796848 4.075258 7 N 5.585360 6.056416 4.041405 2.739915 1.910351 8 N 5.634116 6.204562 2.977456 2.938825 2.485658 9 N 2.562876 5.663353 5.326077 4.204056 5.167976 10 N 9.352192 11.781491 12.254968 11.749409 12.726759 11 C 6.837041 6.570618 4.513136 4.002151 3.132566 12 C 6.900744 6.793839 3.014345 4.231686 3.728058 13 C 4.671621 6.139973 2.758017 2.414691 2.476397 14 C 3.356390 4.910974 2.959431 1.379067 1.913844 15 C 3.719505 3.692210 2.415640 2.485957 2.959118 16 C 3.617172 2.337409 3.602800 2.807187 3.190708 17 C 4.738581 1.344615 3.988903 4.125531 4.397330 18 C 5.668519 2.401935 3.558821 5.043894 5.342102 19 C 5.854836 3.583130 2.339854 4.857208 5.126458 20 C 5.129904 4.058313 1.353637 3.791084 4.066161 21 C 2.869502 4.873868 3.238408 2.400681 3.214767 22 C 1.743802 5.046085 4.663446 2.908940 3.875537 23 C 1.714982 6.074293 7.059022 4.514462 5.441473 24 C 2.543188 6.207396 6.650556 4.946249 5.920647 25 C 3.989223 7.224379 7.696812 6.400879 7.377656 26 C 4.705713 8.072235 9.030745 7.372547 8.335871 27 C 6.079564 9.157796 10.070456 8.703200 9.672983 28 C 6.767539 9.480820 9.958786 9.170590 10.148261 29 C 6.299394 8.777695 8.772960 8.418649 9.386757 30 C 4.984038 7.639419 7.563847 7.035008 8.002577 31 C 8.197079 10.737343 11.213334 10.596666 11.574205 32 H 7.352109 6.862995 5.487623 4.583987 3.633077 33 H 7.406241 7.251774 2.736523 4.923138 4.573037 34 H 3.017322 2.587287 4.482275 2.439920 2.839891 35 H 6.318293 2.661201 4.490255 6.026316 6.369227 36 H 3.733893 5.619386 3.029318 3.327172 4.060513 37 H 2.444729 6.689055 8.096139 5.282414 6.154300 38 H 4.431520 8.057824 9.369915 7.234031 8.165250 39 H 6.775476 9.900750 11.083435 9.497585 10.454873 40 H 7.123150 9.269461 8.912994 9.030891 9.981070 41 H 4.918531 7.245728 6.641996 6.581408 7.521548 42 H 5.267707 6.497668 2.223945 3.351875 3.512499 43 H 4.666523 6.967149 3.798625 2.601330 2.690238 6 7 8 9 10 6 N 0.000000 7 N 2.247629 0.000000 8 N 2.184394 1.354991 0.000000 9 N 8.197685 6.630768 6.149533 0.000000 10 N 15.698815 14.237378 13.664976 7.611666 0.000000 11 C 1.353742 1.319053 2.091573 7.831008 15.431932 12 C 1.321263 2.197978 1.339616 7.200712 14.602614 13 C 3.608947 2.433174 1.453642 4.892040 12.323476 14 C 4.482985 2.890583 2.442551 3.774877 11.368307 15 C 4.964403 3.796597 3.315223 3.604607 10.972155 16 C 5.586904 4.290681 4.232016 4.025188 11.129223 17 C 6.168143 5.237203 5.156446 4.839466 11.391899 18 C 6.432231 5.900654 5.522696 5.127097 11.275323 19 C 5.688683 5.401007 4.755184 5.073309 11.463993 20 C 4.802605 4.316964 3.554220 4.522655 11.463528 21 C 5.792879 4.353570 3.768885 2.409288 9.945576 22 C 7.090475 5.402361 5.044681 1.299099 8.870268 23 C 9.186961 7.247408 7.169084 2.303208 7.766218 24 C 9.309883 7.570402 7.251696 1.377655 6.860316 25 C 10.640991 8.983615 8.579093 2.458622 5.385867 26 C 11.817128 10.044787 9.751607 3.743094 4.826398 27 C 13.052079 11.344851 10.983441 4.878460 3.505847 28 C 13.232795 11.694511 11.182765 5.072181 2.591219 29 C 12.202493 10.806040 10.184812 4.219937 3.506304 30 C 10.875358 9.434105 8.846158 2.835796 4.827474 31 C 14.591843 13.099101 12.550695 6.472173 1.157535 32 H 2.150515 2.099973 3.132934 8.589322 16.196437 33 H 2.149154 3.226994 2.128978 7.345445 14.520710 34 H 5.901865 4.281443 4.497689 4.102449 11.204067 35 H 7.464399 6.982174 6.606007 5.586109 11.055827 36 H 6.046584 4.896732 4.044474 2.566547 9.704434 37 H 10.040152 8.017369 8.055493 3.346266 7.734394 38 H 11.856975 9.960336 9.808905 4.102902 5.626919 39 H 13.959970 12.182360 11.890079 5.843233 3.488298 40 H 12.521752 11.279392 10.552970 4.848544 3.489137 41 H 10.100627 8.807068 8.112022 2.457393 5.644144 42 H 3.934485 3.309130 2.068717 4.954158 12.123313 43 H 4.151502 2.777740 2.083209 5.078571 12.379465 11 12 13 14 15 11 C 0.000000 12 C 2.092858 0.000000 13 C 3.481907 2.538706 0.000000 14 C 4.070901 3.611779 1.516244 0.000000 15 C 4.720805 4.143862 2.695931 1.567958 0.000000 16 C 5.116586 5.056836 3.898223 2.589665 1.478431 17 C 5.835032 5.739019 4.984231 3.819892 2.449548 18 C 6.398052 5.871368 5.301030 4.368281 2.816604 19 C 5.875224 4.961337 4.502966 3.884487 2.437551 20 C 4.943009 3.921465 3.176060 2.672433 1.468759 21 C 5.500389 4.799982 2.594275 1.467390 1.580360 22 C 6.622996 6.176833 3.871057 2.617115 2.687413 23 C 8.502747 8.397549 6.064560 4.789401 4.902335 24 C 8.808718 8.382616 6.024458 4.833266 4.741024 25 C 10.211166 9.655045 7.301163 6.185088 5.973012 26 C 11.292198 10.882041 8.498500 7.339117 7.182589 27 C 12.584876 12.072371 9.696494 8.585019 8.356008 28 C 12.902965 12.175534 9.859069 8.844146 8.507897 29 C 11.977656 11.100375 8.855537 7.920921 7.522103 30 C 10.613717 9.797338 7.528994 6.552968 6.196816 31 C 14.299448 13.510870 11.215537 10.236587 9.863277 32 H 1.080587 3.137177 4.464527 4.892154 5.500839 33 H 3.150941 1.079885 2.880048 4.054311 4.430754 34 H 5.195506 5.483255 4.174854 2.766732 2.218524 35 H 7.454009 6.918496 6.345368 5.377907 3.813663 36 H 5.973416 4.902704 2.750897 2.174977 2.208873 37 H 9.267983 9.315086 7.002113 5.728591 5.881930 38 H 11.217515 11.003076 8.617147 7.403904 7.351955 39 H 13.432572 13.013480 10.620165 9.481961 9.288711 40 H 12.408029 11.374023 9.224650 8.393463 7.923139 41 H 9.942544 8.981727 6.798793 5.919409 5.500836 42 H 4.148735 2.668372 1.085132 2.174801 2.907690 43 H 3.892880 3.181099 1.092705 2.117043 3.557891 16 17 18 19 20 16 C 0.000000 17 C 1.344241 0.000000 18 C 2.411905 1.446170 0.000000 19 C 2.772504 2.378392 1.348978 0.000000 20 C 2.436825 2.723941 2.345403 1.333418 0.000000 21 C 2.639025 3.742954 4.083447 3.662014 2.647659 22 C 3.118633 4.179473 4.711477 4.633804 3.880012 23 C 4.785088 5.670470 6.419653 6.697231 6.157680 24 C 4.862417 5.630618 6.080887 6.236878 5.774623 25 C 6.107790 6.702284 6.967015 7.141620 6.828571 26 C 7.157212 7.724503 8.099230 8.397867 8.119555 27 C 8.361895 8.827847 9.070094 9.363403 9.175732 28 C 8.658533 9.038918 9.059196 9.245487 9.130764 29 C 7.821443 8.189769 8.068455 8.126550 8.010574 30 C 6.519790 6.989105 6.964298 6.998912 6.781418 31 C 10.017973 10.326653 10.263604 10.451738 10.406320 32 H 5.664239 6.313799 7.002111 6.630984 5.799339 33 H 5.512624 6.101920 5.985111 4.898036 3.913191 34 H 1.081337 2.108011 3.394919 3.853673 3.427184 35 H 3.307612 2.181866 1.088656 2.160221 3.324135 36 H 3.477890 4.397136 4.403566 3.725671 2.718631 37 H 5.620654 6.455779 7.292120 7.670972 7.170977 38 H 7.193748 7.822223 8.378391 8.757424 8.428427 39 H 9.209907 9.668490 9.981480 10.341720 10.163060 40 H 8.324466 8.614174 8.316008 8.279474 8.230480 41 H 5.992523 6.450529 6.282544 6.168200 5.935037 42 H 4.304619 5.236355 5.258151 4.251519 2.951360 43 H 4.680572 5.870391 6.284353 5.535321 4.205893 21 22 23 24 25 21 C 0.000000 22 C 1.477294 0.000000 23 C 3.890066 2.424762 0.000000 24 C 3.615459 2.219639 1.365237 0.000000 25 C 4.864289 3.588326 2.539046 1.474587 0.000000 26 C 6.102816 4.727196 3.023636 2.507578 1.399440 27 C 7.283160 5.975517 4.405997 3.776836 2.419848 28 C 7.447332 6.306963 5.211376 4.269115 2.794648 29 C 6.478528 5.512620 4.953620 3.762253 2.420050 30 C 5.120045 4.128584 3.772897 2.484450 1.398642 31 C 8.822946 7.722899 6.621443 5.702787 4.228333 32 H 6.331649 7.342500 9.050689 9.478801 10.911722 33 H 5.010397 6.458209 8.786772 8.608997 9.785778 34 H 2.952480 3.073387 4.322151 4.697581 6.032421 35 H 4.929990 5.374034 6.847583 6.425897 7.132857 36 H 1.084752 2.125518 4.475299 3.907739 4.939605 37 H 4.931745 3.483015 1.079532 2.208808 2.944516 38 H 6.306972 4.852680 2.724098 2.737089 2.160558 39 H 8.228567 6.869513 5.064297 4.650174 3.402002 40 H 6.932080 6.144208 5.894670 4.629255 3.402383 41 H 4.457909 3.726119 4.039132 2.673901 2.143539 42 H 2.759996 4.148542 6.475334 6.206973 7.351311 43 H 3.057975 4.073554 6.035683 6.087327 7.361027 26 27 28 29 30 26 C 0.000000 27 C 1.383296 0.000000 28 C 2.406283 1.398516 0.000000 29 C 2.783506 2.421098 1.397459 0.000000 30 C 2.409056 2.783328 2.406128 1.384266 0.000000 31 C 3.716902 2.452471 1.433685 2.452549 3.717621 32 H 11.926282 13.247831 13.643809 12.776343 11.401894 33 H 11.073569 12.193957 12.174843 11.023429 9.775700 34 H 6.939411 8.216083 8.683294 7.986021 6.665654 35 H 8.200979 9.059045 8.980530 8.021395 7.043191 36 H 6.270143 7.329246 7.304640 6.205809 4.916742 37 H 2.911636 4.247201 5.289083 5.314789 4.316009 38 H 1.083652 2.128534 3.381995 3.867083 3.397541 39 H 2.144392 1.083717 2.155254 3.402923 3.867040 40 H 3.867355 3.403053 2.154152 1.083854 2.145706 41 H 3.387023 3.865792 3.390335 2.143752 1.082513 42 H 8.631076 9.739505 9.747500 8.641380 7.375468 43 H 8.485843 9.691863 9.916795 8.981113 7.667427 31 32 33 34 35 31 C 0.000000 32 H 15.054506 0.000000 33 H 13.461663 4.166384 0.000000 34 H 10.073556 5.610276 6.084766 0.000000 35 H 10.099278 8.024266 6.977765 4.187793 0.000000 36 H 8.618725 6.901094 4.882183 3.961526 5.184685 37 H 6.628356 9.736745 9.759461 5.032107 7.664829 38 H 4.579110 11.773066 11.294891 6.816327 8.531219 39 H 2.673587 14.052735 13.176053 8.984451 9.945694 40 H 2.673773 13.255172 11.196716 8.608383 8.213034 41 H 4.593557 10.782826 8.885778 6.285227 6.410817 42 H 11.050053 5.198683 2.576593 4.789600 6.248849 43 H 11.272256 4.796591 3.546471 4.768919 7.313886 36 37 38 39 40 36 H 0.000000 37 H 5.545799 0.000000 38 H 6.633220 2.243032 0.000000 39 H 8.332648 4.693580 2.450825 0.000000 40 H 6.514688 6.336605 4.950912 4.297942 0.000000 41 H 4.098548 4.789917 4.289931 4.949509 2.475373 42 H 2.495378 7.476947 8.880835 10.716041 8.888413 43 H 3.194336 6.906522 8.548523 10.575726 9.396176 41 42 43 41 H 0.000000 42 H 6.537800 0.000000 43 H 7.012393 1.774711 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201919 0.0637660 0.0616347 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3993112205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000865 -0.000747 0.000486 Rot= 1.000000 0.000015 -0.000011 -0.000040 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35831808. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2163. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3373 2687. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 734 587. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936537 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000012834 -0.000004702 -0.000003712 2 9 -0.000010757 -0.000008266 -0.000002418 3 9 -0.000010219 -0.000004440 0.000006381 4 8 0.000004643 -0.000014955 -0.000016272 5 1 -0.000006483 0.000000513 0.000007412 6 7 0.000008744 0.000003218 -0.000027325 7 7 -0.000004669 0.000012212 0.000002761 8 7 -0.000000063 -0.000003249 -0.000017604 9 7 -0.000009296 0.000000151 0.000001602 10 7 0.000007135 -0.000014307 -0.000030411 11 6 -0.000001852 -0.000009693 0.000016930 12 6 -0.000005449 -0.000008851 0.000033203 13 6 -0.000008905 -0.000006037 0.000003864 14 6 0.000010411 0.000027818 -0.000003423 15 6 -0.000000918 -0.000017678 0.000007994 16 6 -0.000004867 0.000011205 -0.000001157 17 6 0.000018094 0.000006942 -0.000000408 18 6 -0.000000597 0.000000994 0.000001008 19 6 -0.000001439 -0.000007129 -0.000003516 20 6 0.000018861 0.000018076 -0.000007207 21 6 -0.000002144 -0.000006344 0.000009391 22 6 0.000006607 -0.000003573 0.000002112 23 6 0.000013778 0.000006923 -0.000000767 24 6 -0.000005467 0.000004611 -0.000000183 25 6 0.000001368 0.000008148 0.000000228 26 6 0.000002947 0.000002813 -0.000010902 27 6 -0.000001286 0.000010498 0.000008256 28 6 -0.000004151 -0.000008367 -0.000000302 29 6 -0.000002118 0.000006052 0.000009148 30 6 -0.000001825 -0.000021455 -0.000007382 31 6 -0.000007611 0.000015320 0.000031343 32 1 0.000001259 0.000002204 -0.000003535 33 1 -0.000000419 0.000001787 -0.000000249 34 1 -0.000000926 -0.000001989 -0.000001884 35 1 0.000006027 0.000004300 0.000003812 36 1 0.000001659 0.000003443 -0.000002371 37 1 0.000000160 -0.000003271 -0.000002598 38 1 -0.000002670 -0.000001135 -0.000001010 39 1 -0.000001133 0.000000326 -0.000001048 40 1 -0.000000509 -0.000002915 0.000000270 41 1 0.000001223 0.000001671 -0.000001550 42 1 -0.000001186 0.000001586 0.000000970 43 1 0.000006876 -0.000002450 0.000000549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033203 RMS 0.000009312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034177 RMS 0.000004605 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.05D-08 DEPred=-1.15D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 3.25D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00072 0.00202 0.00518 0.01022 0.01093 Eigenvalues --- 0.01415 0.01461 0.01549 0.01736 0.01804 Eigenvalues --- 0.01854 0.01883 0.01967 0.02096 0.02118 Eigenvalues --- 0.02126 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02336 0.02397 Eigenvalues --- 0.02425 0.02497 0.02513 0.02537 0.02616 Eigenvalues --- 0.03000 0.03340 0.03764 0.04369 0.04729 Eigenvalues --- 0.05188 0.05530 0.05786 0.06448 0.06555 Eigenvalues --- 0.08594 0.08821 0.09343 0.11154 0.12570 Eigenvalues --- 0.13182 0.15821 0.15860 0.15950 0.15994 Eigenvalues --- 0.16000 0.16001 0.16008 0.16099 0.16442 Eigenvalues --- 0.16915 0.17914 0.18075 0.20497 0.21186 Eigenvalues --- 0.22029 0.22762 0.22921 0.23129 0.23576 Eigenvalues --- 0.23930 0.24146 0.24343 0.24713 0.25000 Eigenvalues --- 0.25035 0.25414 0.25886 0.26121 0.27913 Eigenvalues --- 0.29564 0.30240 0.31548 0.31691 0.32898 Eigenvalues --- 0.33243 0.33401 0.34633 0.34998 0.35085 Eigenvalues --- 0.35264 0.35304 0.35392 0.35437 0.35475 Eigenvalues --- 0.35513 0.35672 0.35719 0.35807 0.35904 Eigenvalues --- 0.35984 0.36157 0.36339 0.40409 0.42189 Eigenvalues --- 0.42752 0.43515 0.45136 0.46032 0.46692 Eigenvalues --- 0.47004 0.47749 0.48180 0.49462 0.49915 Eigenvalues --- 0.50463 0.51459 0.52480 0.53138 0.54404 Eigenvalues --- 0.56218 0.56387 0.57533 0.59990 0.61065 Eigenvalues --- 0.64920 0.65983 1.65421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-8.90619875D-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: 1.51128 -0.51128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00051426 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00001 0.00000 0.00001 3.29532 R2 3.24085 -0.00000 -0.00000 -0.00000 -0.00001 3.24084 R3 2.54095 0.00001 -0.00001 0.00002 0.00000 2.54096 R4 2.55800 -0.00001 0.00001 -0.00002 -0.00000 2.55800 R5 1.85485 -0.00001 -0.00001 -0.00001 -0.00002 1.85484 R6 2.60606 0.00002 -0.00000 0.00002 0.00002 2.60608 R7 2.55820 0.00001 0.00001 0.00001 0.00002 2.55822 R8 2.49683 0.00002 -0.00001 0.00002 0.00001 2.49684 R9 2.56056 -0.00001 0.00000 -0.00001 -0.00001 2.56055 R10 2.49265 -0.00000 -0.00000 -0.00000 -0.00001 2.49264 R11 2.53151 -0.00002 0.00001 -0.00002 -0.00001 2.53150 R12 2.74699 -0.00000 -0.00000 0.00000 -0.00000 2.74698 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45495 R14 2.60339 -0.00001 0.00000 -0.00000 0.00000 2.60339 R15 2.18742 -0.00003 0.00002 -0.00001 0.00001 2.18743 R16 2.04201 0.00000 -0.00000 0.00000 -0.00000 2.04201 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86529 -0.00001 0.00001 -0.00002 -0.00001 2.86528 R19 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R20 2.06491 0.00001 -0.00000 0.00001 0.00000 2.06491 R21 2.96301 -0.00001 -0.00002 -0.00003 -0.00005 2.96296 R22 2.77297 0.00000 -0.00001 0.00001 0.00001 2.77297 R23 2.79383 -0.00000 -0.00001 0.00000 -0.00000 2.79383 R24 2.77555 0.00001 -0.00002 0.00001 -0.00000 2.77555 R25 2.98645 -0.00000 0.00004 -0.00000 0.00003 2.98648 R26 2.54025 -0.00001 0.00000 -0.00001 -0.00001 2.54024 R27 2.04343 0.00000 -0.00000 0.00000 0.00000 2.04343 R28 2.73287 0.00000 0.00001 0.00000 0.00001 2.73288 R29 2.54920 -0.00000 0.00001 -0.00000 0.00000 2.54920 R30 2.05726 -0.00000 0.00000 -0.00000 -0.00000 2.05726 R31 2.51980 -0.00000 0.00000 -0.00000 -0.00000 2.51980 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00001 2.79167 R33 2.04988 0.00000 -0.00000 0.00000 -0.00000 2.04988 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78657 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 0.00000 -0.00000 -0.00000 2.64456 R38 2.64305 -0.00001 0.00000 -0.00001 -0.00001 2.64304 R39 2.61405 0.00001 0.00000 0.00001 0.00001 2.61406 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64281 -0.00001 0.00000 -0.00001 -0.00000 2.64281 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61588 0.00001 -0.00000 0.00001 0.00001 2.61589 R46 2.04819 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04565 0.00000 -0.00000 0.00000 0.00000 2.04565 A1 1.55365 -0.00001 0.00000 -0.00000 -0.00000 1.55365 A2 1.86983 0.00001 -0.00000 0.00002 0.00001 1.86984 A3 1.79682 -0.00001 0.00000 -0.00002 -0.00002 1.79680 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90784 0.00001 -0.00000 0.00001 0.00000 1.90784 A6 2.09486 -0.00000 -0.00001 0.00001 -0.00000 2.09486 A7 2.28036 -0.00001 0.00001 -0.00001 -0.00000 2.28036 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99788 0.00000 -0.00000 0.00001 0.00001 1.99789 A10 2.15944 -0.00001 0.00001 -0.00002 -0.00001 2.15943 A11 2.12586 0.00000 -0.00000 0.00001 0.00000 2.12587 A12 1.92604 0.00000 0.00000 0.00001 0.00001 1.92605 A13 2.21202 -0.00000 0.00002 -0.00001 0.00001 2.21203 A14 2.14512 -0.00000 -0.00002 0.00000 -0.00002 2.14511 A15 1.93106 -0.00001 0.00000 -0.00001 -0.00001 1.93105 A16 1.88967 0.00000 0.00001 -0.00001 0.00000 1.88967 A17 1.90188 -0.00000 -0.00000 0.00001 0.00001 1.90189 A18 1.96151 0.00000 -0.00000 -0.00001 -0.00001 1.96151 A19 1.87384 0.00000 -0.00001 0.00002 0.00001 1.87385 A20 1.90509 -0.00000 0.00000 -0.00000 -0.00000 1.90509 A21 1.97115 -0.00000 0.00000 -0.00000 -0.00000 1.97115 A22 2.00509 0.00000 -0.00000 -0.00001 -0.00001 2.00507 A23 2.00652 0.00000 -0.00000 0.00001 0.00001 2.00653 A24 2.12704 0.00000 -0.00001 -0.00001 -0.00002 2.12703 A25 2.10823 0.00000 -0.00000 0.00001 0.00001 2.10824 A26 2.03173 0.00000 0.00001 0.00001 0.00003 2.03176 A27 2.15132 -0.00001 0.00002 -0.00002 -0.00000 2.15132 A28 1.94689 -0.00000 -0.00000 -0.00001 -0.00001 1.94688 A29 2.08078 0.00000 -0.00000 0.00001 0.00001 2.08079 A30 2.10291 -0.00000 -0.00003 0.00001 -0.00002 2.10288 A31 2.10027 0.00000 0.00000 0.00000 0.00000 2.10027 A32 2.08292 -0.00000 -0.00000 -0.00000 -0.00000 2.08292 A33 2.09991 -0.00000 0.00000 -0.00000 -0.00000 2.09991 A34 2.10755 -0.00001 0.00001 -0.00001 -0.00000 2.10754 A35 2.07237 0.00001 -0.00000 0.00002 0.00001 2.07238 A36 2.08695 -0.00000 -0.00001 -0.00001 -0.00001 2.08694 A37 2.03465 -0.00000 0.00001 -0.00002 -0.00000 2.03464 A38 2.06154 0.00001 -0.00002 0.00002 0.00000 2.06154 A39 2.17212 -0.00000 0.00001 -0.00001 -0.00000 2.17211 A40 2.12825 0.00000 -0.00003 0.00002 -0.00001 2.12824 A41 2.05350 0.00000 -0.00001 0.00000 -0.00001 2.05350 A42 2.11357 0.00000 -0.00001 0.00002 0.00001 2.11358 A43 2.10858 -0.00001 0.00002 -0.00002 -0.00000 2.10858 A44 2.18926 0.00001 -0.00000 0.00002 0.00002 2.18927 A45 2.02635 -0.00000 0.00001 -0.00001 0.00000 2.02635 A46 2.14654 0.00000 0.00002 -0.00001 0.00001 2.14655 A47 1.92989 -0.00000 0.00000 -0.00001 -0.00001 1.92987 A48 1.94072 0.00000 -0.00001 0.00001 -0.00000 1.94071 A49 1.98895 0.00000 -0.00000 0.00000 -0.00000 1.98895 A50 2.19490 0.00000 0.00001 0.00001 0.00001 2.19491 A51 2.09905 -0.00001 -0.00000 -0.00001 -0.00001 2.09904 A52 1.93380 0.00001 -0.00000 0.00001 0.00001 1.93381 A53 2.10026 -0.00001 0.00001 -0.00002 -0.00001 2.10025 A54 2.24911 0.00000 -0.00001 0.00001 0.00000 2.24911 A55 1.99345 -0.00000 0.00000 -0.00001 -0.00000 1.99345 A56 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21203 0.00001 -0.00000 0.00001 0.00000 2.21203 A58 2.12019 0.00000 -0.00000 0.00000 0.00000 2.12019 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07434 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09030 0.00000 -0.00000 0.00000 -0.00000 2.09030 A65 2.09878 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09411 A67 2.09398 -0.00000 0.00001 -0.00000 0.00000 2.09399 A68 2.09390 0.00000 -0.00001 0.00000 -0.00000 2.09390 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09020 0.00000 -0.00001 -0.00000 -0.00001 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09932 0.00000 0.00000 0.00000 0.00000 2.09932 A73 2.10882 0.00000 0.00000 0.00001 0.00001 2.10882 A74 2.07644 -0.00000 -0.00000 0.00000 -0.00000 2.07644 A75 2.09793 -0.00000 0.00000 -0.00001 -0.00000 2.09792 A76 3.14157 -0.00000 0.00003 0.00000 0.00003 3.14160 A77 3.14185 -0.00000 0.00002 0.00001 0.00002 3.14187 D1 0.00934 -0.00001 0.00010 -0.00021 -0.00011 0.00923 D2 3.12528 -0.00000 0.00008 -0.00012 -0.00005 3.12523 D3 -0.00803 0.00001 -0.00010 0.00021 0.00012 -0.00791 D4 3.13952 0.00000 0.00004 0.00009 0.00013 3.13966 D5 -0.81275 -0.00000 0.00004 -0.00004 -0.00000 -0.81276 D6 1.73412 -0.00000 0.00002 -0.00008 -0.00006 1.73407 D7 2.95511 -0.00000 0.00004 -0.00007 -0.00003 2.95508 D8 -0.00822 0.00000 0.00001 -0.00003 -0.00002 -0.00824 D9 3.13400 -0.00000 0.00001 -0.00004 -0.00003 3.13397 D10 0.00771 0.00000 -0.00004 0.00010 0.00006 0.00777 D11 -3.13187 0.00000 -0.00001 0.00001 -0.00000 -3.13187 D12 -0.00010 0.00000 -0.00004 0.00011 0.00007 -0.00003 D13 3.12621 0.00000 -0.00002 0.00010 0.00009 3.12630 D14 0.00527 -0.00000 0.00002 -0.00005 -0.00003 0.00523 D15 -3.13694 -0.00000 0.00002 -0.00004 -0.00002 -3.13696 D16 -0.00506 -0.00000 0.00005 -0.00014 -0.00009 -0.00515 D17 3.13460 -0.00000 0.00002 -0.00005 -0.00003 3.13457 D18 -3.12922 -0.00000 0.00002 -0.00013 -0.00011 -3.12933 D19 0.01044 -0.00000 -0.00001 -0.00004 -0.00005 0.01040 D20 -0.87159 0.00000 -0.00009 0.00011 0.00002 -0.87157 D21 -3.02828 0.00000 -0.00010 0.00013 0.00003 -3.02825 D22 1.18477 0.00000 -0.00010 0.00013 0.00003 1.18480 D23 2.25100 0.00000 -0.00006 0.00010 0.00004 2.25104 D24 0.09431 0.00000 -0.00006 0.00012 0.00005 0.09436 D25 -1.97583 0.00000 -0.00007 0.00012 0.00005 -1.97577 D26 -0.00790 0.00000 -0.00008 0.00015 0.00007 -0.00783 D27 -3.12539 0.00000 -0.00005 0.00007 0.00001 -3.12538 D28 0.00150 0.00000 -0.00000 0.00002 0.00002 0.00152 D29 -3.14044 -0.00000 -0.00001 -0.00004 -0.00005 -3.14049 D30 1.14983 -0.00000 0.00000 -0.00001 -0.00001 1.14982 D31 -1.35014 0.00000 0.00002 0.00003 0.00004 -1.35010 D32 -2.65868 -0.00000 -0.00000 0.00002 0.00002 -2.65866 D33 -3.01867 -0.00000 0.00001 -0.00003 -0.00002 -3.01869 D34 0.76454 -0.00000 0.00003 0.00000 0.00003 0.76457 D35 -0.54399 -0.00000 0.00001 -0.00000 0.00001 -0.54398 D36 -0.92361 -0.00000 0.00001 -0.00003 -0.00002 -0.92363 D37 2.85960 0.00000 0.00002 0.00001 0.00004 2.85964 D38 1.55107 0.00000 0.00000 0.00001 0.00001 1.55108 D39 -0.03824 0.00000 0.00001 0.00002 0.00003 -0.03821 D40 -2.56378 0.00000 -0.00004 0.00005 0.00000 -2.56378 D41 2.45036 -0.00000 0.00000 -0.00002 -0.00002 2.45034 D42 -0.07518 -0.00000 -0.00006 0.00001 -0.00005 -0.07523 D43 0.10055 -0.00000 0.00002 -0.00001 0.00001 0.10055 D44 2.67370 0.00000 0.00001 0.00003 0.00004 2.67374 D45 -2.36160 -0.00000 0.00002 -0.00004 -0.00002 -2.36162 D46 0.21155 0.00000 0.00001 0.00001 0.00002 0.21157 D47 -2.85290 0.00000 -0.00006 -0.00001 -0.00006 -2.85296 D48 0.30314 0.00000 -0.00007 -0.00001 -0.00008 0.30306 D49 -0.25753 -0.00000 0.00000 -0.00004 -0.00004 -0.25757 D50 2.89850 -0.00000 -0.00001 -0.00004 -0.00005 2.89845 D51 2.32149 -0.00000 -0.00006 -0.00003 -0.00008 2.32141 D52 -0.80566 -0.00000 -0.00007 -0.00003 -0.00010 -0.80575 D53 0.03103 -0.00000 0.00005 0.00002 0.00006 0.03109 D54 3.04248 -0.00000 0.00007 0.00001 0.00007 3.04256 D55 -2.52051 -0.00000 -0.00001 0.00004 0.00002 -2.52049 D56 0.49095 -0.00000 0.00000 0.00002 0.00003 0.49098 D57 1.19173 -0.00000 0.00003 0.00002 0.00006 1.19179 D58 -2.08000 -0.00000 0.00005 0.00001 0.00007 -2.07993 D59 -0.21479 -0.00000 0.00003 -0.00000 0.00003 -0.21476 D60 -2.56667 0.00000 0.00003 0.00001 0.00004 -2.56663 D61 2.31337 -0.00000 -0.00002 0.00001 -0.00002 2.31336 D62 -0.03851 -0.00000 -0.00003 0.00002 -0.00001 -0.03851 D63 3.13313 0.00000 -0.00001 0.00002 0.00001 3.13314 D64 -0.20398 0.00000 0.00000 0.00000 0.00001 -0.20397 D65 -0.02305 0.00000 -0.00000 0.00003 0.00003 -0.02302 D66 2.92303 0.00000 0.00001 0.00001 0.00002 2.92305 D67 -2.84896 -0.00000 0.00001 0.00002 0.00003 -2.84892 D68 0.46879 0.00000 -0.00001 0.00006 0.00004 0.46883 D69 0.48421 0.00000 0.00000 0.00004 0.00004 0.48425 D70 -2.48122 0.00000 -0.00003 0.00008 0.00005 -2.48117 D71 -0.25699 -0.00000 -0.00000 -0.00005 -0.00005 -0.25704 D72 2.69605 -0.00000 0.00002 -0.00008 -0.00006 2.69599 D73 2.76673 0.00000 0.00002 0.00000 0.00002 2.76675 D74 -0.24022 0.00000 -0.00000 0.00002 0.00002 -0.24021 D75 -0.09173 0.00000 -0.00017 0.00001 -0.00016 -0.09189 D76 3.02272 0.00000 -0.00020 0.00011 -0.00009 3.02263 D77 1.24725 0.00000 -0.00018 0.00000 -0.00018 1.24708 D78 -1.92148 0.00000 -0.00020 0.00009 -0.00011 -1.92159 D79 -2.68824 -0.00000 -0.00017 -0.00002 -0.00019 -2.68843 D80 0.42621 0.00000 -0.00020 0.00007 -0.00012 0.42608 D81 0.00556 -0.00001 0.00008 -0.00018 -0.00011 0.00545 D82 -3.13566 -0.00000 0.00009 -0.00011 -0.00002 -3.13568 D83 3.14054 -0.00000 -0.00008 -0.00005 -0.00012 3.14042 D84 -0.00068 0.00000 -0.00006 0.00003 -0.00004 -0.00071 D85 -3.13746 -0.00000 -0.00076 -0.00003 -0.00079 -3.13826 D86 0.00414 -0.00000 -0.00076 -0.00004 -0.00080 0.00334 D87 0.00374 -0.00000 -0.00077 -0.00011 -0.00088 0.00286 D88 -3.13785 -0.00000 -0.00077 -0.00011 -0.00089 -3.13873 D89 -3.14123 -0.00000 -0.00004 -0.00001 -0.00005 -3.14128 D90 0.00081 -0.00000 -0.00009 -0.00001 -0.00010 0.00071 D91 0.00035 -0.00000 -0.00004 0.00000 -0.00004 0.00031 D92 -3.14079 -0.00000 -0.00009 -0.00000 -0.00010 -3.14089 D93 3.14153 0.00000 0.00003 0.00001 0.00004 3.14157 D94 -0.00010 0.00000 0.00003 0.00001 0.00004 -0.00006 D95 -0.00005 0.00000 0.00003 0.00000 0.00003 -0.00002 D96 3.14150 0.00000 0.00003 0.00000 0.00003 3.14153 D97 -0.00036 0.00000 0.00002 -0.00000 0.00002 -0.00034 D98 3.14150 0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14079 0.00000 0.00007 0.00000 0.00007 3.14087 D100 -0.00053 0.00000 0.00005 0.00000 0.00005 -0.00048 D101 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00007 D102 -3.14126 -0.00000 -0.00000 -0.00000 -0.00000 -3.14126 D103 3.14139 0.00000 0.00003 -0.00000 0.00003 3.14142 D104 0.00007 0.00000 0.00002 -0.00000 0.00002 0.00009 D105 0.00023 -0.00000 -0.00002 0.00000 -0.00002 0.00022 D106 -3.14155 -0.00000 -0.00001 0.00000 -0.00001 -3.14156 D107 3.14156 -0.00000 -0.00001 0.00000 -0.00001 3.14155 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D110 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14154 -0.00000 -0.00001 -0.00000 -0.00001 3.14153 D112 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002957 0.000006 NO RMS Displacement 0.000514 0.000004 NO Predicted change in Energy=-8.123520D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.730801 5.276832 7.318154 2 9 0 -1.123964 7.880356 3.770877 3 9 0 3.835007 9.718310 3.960880 4 8 0 3.138407 5.677514 4.877406 5 1 0 3.376130 5.429583 3.957931 6 7 0 5.318865 7.405772 0.969904 7 7 0 4.495801 6.001071 2.519504 8 7 0 4.997339 7.112449 3.110508 9 7 0 2.016814 7.547419 8.471835 10 7 0 -0.447316 9.373706 15.438194 11 6 0 4.708946 6.227220 1.237584 12 6 0 5.478216 7.935890 2.169627 13 6 0 4.933961 7.259593 4.555294 14 6 0 3.530088 6.987240 5.059224 15 6 0 2.380924 8.044841 4.920271 16 6 0 1.044561 7.521151 4.565821 17 6 0 0.091205 8.349179 4.104889 18 6 0 0.284336 9.779648 4.193667 19 6 0 1.559974 10.218251 4.182717 20 6 0 2.590308 9.396197 4.384317 21 6 0 3.039177 7.615162 6.291280 22 6 0 2.289673 6.928049 7.362964 23 6 0 1.088155 5.482608 8.894800 24 6 0 1.332531 6.743717 9.357135 25 6 0 0.942455 7.293393 10.668661 26 6 0 0.249843 6.521087 11.607949 27 6 0 -0.109753 7.050690 12.834217 28 6 0 0.221477 8.373835 13.143110 29 6 0 0.913251 9.155571 12.214008 30 6 0 1.267705 8.615227 10.989838 31 6 0 -0.148683 8.927088 14.412889 32 1 0 4.414409 5.517858 0.477504 33 1 0 5.924656 8.891978 2.399279 34 1 0 0.837280 6.467602 4.693733 35 1 0 -0.578257 10.400106 4.430598 36 1 0 3.646394 8.420068 6.691408 37 1 0 0.577639 4.668112 9.386083 38 1 0 -0.014381 5.493892 11.385789 39 1 0 -0.646076 6.444312 13.554705 40 1 0 1.169833 10.180969 12.453716 41 1 0 1.803497 9.214379 10.264731 42 1 0 5.278836 8.256132 4.811197 43 1 0 5.594936 6.521943 5.016802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245112 0.000000 3 F 5.951949 5.292029 0.000000 4 O 2.845901 4.923894 4.201583 0.000000 5 H 3.744535 5.127585 4.313207 0.981538 0.000000 6 N 7.596504 7.041358 4.061478 4.796858 4.075273 7 N 5.585409 6.056353 4.041297 2.739874 1.910323 8 N 5.634185 6.204524 2.977357 2.938808 2.485655 9 N 2.562879 5.663422 5.326098 4.204097 5.168007 10 N 9.352199 11.781945 12.255031 11.749446 12.726794 11 C 6.837099 6.570637 4.513072 4.002134 3.132557 12 C 6.900800 6.793811 3.014257 4.231671 3.728052 13 C 4.671721 6.139961 2.757955 2.414694 2.476412 14 C 3.356441 4.910978 2.959405 1.379077 1.913856 15 C 3.719459 3.692208 2.415634 2.485931 2.959072 16 C 3.617075 2.337406 3.602784 2.807183 3.190675 17 C 4.738424 1.344617 3.988899 4.125533 4.397315 18 C 5.668336 2.401951 3.558823 5.043880 5.342081 19 C 5.854722 3.583139 2.339857 4.857194 5.126431 20 C 5.129846 4.058313 1.353636 3.791062 4.066122 21 C 2.869513 4.873860 3.238417 2.400701 3.214780 22 C 1.743807 5.046078 4.663453 2.908983 3.875570 23 C 1.714978 6.074311 7.059032 4.514529 5.441536 24 C 2.543190 6.207463 6.650576 4.946306 5.920696 25 C 3.989224 7.224545 7.696845 6.400930 7.377701 26 C 4.705715 8.071844 9.030687 7.372627 8.335936 27 C 6.079570 9.157571 10.070424 8.703275 9.673046 28 C 6.767540 9.481165 9.958844 9.170632 10.148299 29 C 6.299396 8.778547 8.773110 8.418665 9.386776 30 C 4.984035 7.640257 7.564000 7.035020 8.002594 31 C 8.197079 10.737749 11.213400 10.596704 11.574239 32 H 7.352165 6.863037 5.487569 4.583973 3.633068 33 H 7.406283 7.251738 2.736431 4.923116 4.573025 34 H 3.017266 2.587281 4.482248 2.439910 2.839832 35 H 6.318043 2.661234 4.490254 6.026284 6.369199 36 H 3.733931 5.619352 3.029322 3.327199 4.060534 37 H 2.444719 6.689133 8.096158 5.282479 6.154366 38 H 4.431527 8.056878 9.369780 7.234144 8.165340 39 H 6.775479 9.900197 11.083350 9.497673 10.454946 40 H 7.123149 9.270708 8.913219 9.030883 9.981071 41 H 4.918524 7.247054 6.642253 6.581388 7.521541 42 H 5.267791 6.497640 2.223881 3.351878 3.512510 43 H 4.666697 6.967154 3.798563 2.601350 2.690271 6 7 8 9 10 6 N 0.000000 7 N 2.247639 0.000000 8 N 2.184400 1.354986 0.000000 9 N 8.197718 6.630748 6.149516 0.000000 10 N 15.698822 14.237332 13.664896 7.611663 0.000000 11 C 1.353750 1.319050 2.091566 7.831021 15.431939 12 C 1.321269 2.197971 1.339610 7.200698 14.602538 13 C 3.608953 2.433168 1.453642 4.892023 12.323357 14 C 4.483016 2.890555 2.442538 3.774880 11.368288 15 C 4.964404 3.796497 3.315150 3.604666 10.972307 16 C 5.586914 4.290585 4.231953 4.025284 11.129517 17 C 6.168191 5.237130 5.156398 4.839526 11.392254 18 C 6.432295 5.900586 5.522642 5.127090 11.275614 19 C 5.688714 5.400923 4.755114 5.073320 11.464215 20 C 4.802607 4.316864 3.554137 4.522685 11.463675 21 C 5.792915 4.353544 3.768876 2.409281 9.945558 22 C 7.090518 5.402351 5.044684 1.299102 8.870269 23 C 9.187026 7.247431 7.169110 2.303204 7.766229 24 C 9.309931 7.570403 7.251698 1.377655 6.860319 25 C 10.641029 8.983604 8.579074 2.458622 5.385871 26 C 11.817177 10.044820 9.751663 3.743094 4.826411 27 C 13.052123 11.344873 10.983475 4.878463 3.505859 28 C 13.232818 11.694480 11.182712 5.072180 2.591223 29 C 12.202504 10.805968 10.184686 4.219936 3.506294 30 C 10.875374 9.434033 8.846036 2.835792 4.827469 31 C 14.591859 13.099062 12.550628 6.472170 1.157540 32 H 2.150516 2.099972 3.132928 8.589349 16.196486 33 H 2.149163 3.226983 2.128963 7.345407 14.520585 34 H 5.901836 4.281320 4.497612 4.102604 11.204421 35 H 7.464481 6.982110 6.605951 5.586038 11.056121 36 H 6.046616 4.896715 4.044472 2.566509 9.704337 37 H 10.040223 8.017399 8.055518 3.346263 7.734416 38 H 11.857043 9.960421 9.809044 4.102908 5.626933 39 H 13.960020 12.182406 11.890155 5.843235 3.488322 40 H 12.521746 11.279281 10.552779 4.848540 3.489119 41 H 10.100628 8.806952 8.111821 2.457384 5.644135 42 H 3.934494 3.309123 2.068717 4.954123 12.123154 43 H 4.151476 2.777752 2.083213 5.078563 12.379287 11 12 13 14 15 11 C 0.000000 12 C 2.092853 0.000000 13 C 3.481900 2.538700 0.000000 14 C 4.070905 3.611774 1.516239 0.000000 15 C 4.720765 4.143807 2.695890 1.567931 0.000000 16 C 5.116555 5.056783 3.898200 2.589663 1.478429 17 C 5.835039 5.738984 4.984210 3.819889 2.449547 18 C 6.398074 5.871335 5.300987 4.368254 2.816592 19 C 5.875216 4.961283 4.502917 3.884462 2.437551 20 C 4.942972 3.921398 3.176006 2.672407 1.468759 21 C 5.500396 4.799980 2.594279 1.467393 1.580376 22 C 6.623015 6.176836 3.871072 2.617127 2.687434 23 C 8.502796 8.397570 6.064587 4.789426 4.902364 24 C 8.808749 8.382616 6.024459 4.833280 4.741077 25 C 10.211190 9.655026 7.301132 6.185092 5.973095 26 C 11.292229 10.882072 8.498606 7.339149 7.182505 27 C 12.584906 12.072384 9.696559 8.585045 8.355977 28 C 12.902980 12.175485 9.858987 8.844138 8.508027 29 C 11.977664 11.100276 8.855323 7.920886 7.522392 30 C 10.613726 9.797246 7.528781 6.552931 6.197116 31 C 14.299459 13.510809 11.215436 10.236573 9.863421 32 H 1.080587 3.137171 4.464521 4.892163 5.500808 33 H 3.150940 1.079886 2.880027 4.054293 4.430698 34 H 5.195435 5.483181 4.174831 2.766735 2.218521 35 H 7.454047 6.918469 6.345307 5.377855 3.813633 36 H 5.973424 4.902704 2.750911 2.174982 2.208877 37 H 9.268039 9.315109 7.002131 5.728614 5.881973 38 H 11.217560 11.003164 8.617393 7.403970 7.351718 39 H 13.432604 13.013522 10.620306 9.482000 9.288588 40 H 12.408024 11.373875 9.224325 8.393404 7.923546 41 H 9.942542 8.981582 6.798431 5.919339 5.501318 42 H 4.148731 2.668370 1.085133 2.174793 2.907652 43 H 3.892857 3.181081 1.092705 2.117049 3.557866 16 17 18 19 20 16 C 0.000000 17 C 1.344238 0.000000 18 C 2.411897 1.446175 0.000000 19 C 2.772502 2.378396 1.348979 0.000000 20 C 2.436817 2.723940 2.345398 1.333418 0.000000 21 C 2.639042 3.742944 4.083397 3.661988 2.647655 22 C 3.118667 4.179464 4.711415 4.633774 3.880010 23 C 4.785145 5.670483 6.419605 6.697212 6.157686 24 C 4.862511 5.630673 6.080870 6.236883 5.774649 25 C 6.107942 6.702418 6.967075 7.141680 6.828630 26 C 7.157043 7.724182 8.098826 8.397591 8.119415 27 C 8.361827 8.827662 9.069819 9.363219 9.175650 28 C 8.658777 9.039193 9.059403 9.245652 9.130884 29 C 7.821977 8.190472 8.069131 8.127064 8.010898 30 C 6.520337 6.989811 6.964971 6.999429 6.781748 31 C 10.018245 10.326974 10.263862 10.451939 10.406460 32 H 5.664221 6.313826 7.002159 6.630995 5.799314 33 H 5.512568 6.101876 5.985065 4.897969 3.913117 34 H 1.081339 2.108008 3.394918 3.853672 3.427173 35 H 3.307598 2.181872 1.088655 2.160219 3.324121 36 H 3.477888 4.397099 4.403476 3.725606 2.718605 37 H 5.620744 6.455840 7.292119 7.670986 7.171003 38 H 7.193268 7.821465 8.377563 8.756849 8.428108 39 H 9.209662 9.668046 9.980940 10.341345 10.162865 40 H 8.325215 8.615207 8.317065 8.280279 8.230967 41 H 5.993378 6.451679 6.283724 6.169113 5.935604 42 H 4.304590 5.236320 5.258087 4.251451 2.951297 43 H 4.680567 5.870386 6.284319 5.535278 4.205848 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890063 2.424761 0.000000 24 C 3.615456 2.219643 1.365236 0.000000 25 C 4.864283 3.588329 2.539046 1.474586 0.000000 26 C 6.102815 4.727200 3.023638 2.507577 1.399439 27 C 7.283159 5.975525 4.406004 3.776840 2.419851 28 C 7.447321 6.306966 5.211378 4.269114 2.794649 29 C 6.478513 5.512624 4.953624 3.762255 2.420053 30 C 5.120028 4.128584 3.772894 2.484446 1.398638 31 C 8.822932 7.722900 6.621444 5.702785 4.228331 32 H 6.331662 7.342527 9.050750 9.478847 10.911768 33 H 5.010381 6.458196 8.786771 8.608971 9.785729 34 H 2.952525 3.073475 4.322281 4.697747 6.032641 35 H 4.929897 5.373916 6.847468 6.425812 7.132858 36 H 1.084752 2.125512 4.475287 3.907712 4.939558 37 H 4.931741 3.483013 1.079531 2.208809 2.944519 38 H 6.306982 4.852689 2.724104 2.737092 2.160558 39 H 8.228567 6.869518 5.064301 4.650175 3.402002 40 H 6.932058 6.144207 5.894671 4.629253 3.402384 41 H 4.457882 3.726114 4.039126 2.673894 2.143535 42 H 2.759993 4.148544 6.475342 6.206954 7.351256 43 H 3.057993 4.073593 6.035740 6.087344 7.360993 26 27 28 29 30 26 C 0.000000 27 C 1.383301 0.000000 28 C 2.406283 1.398514 0.000000 29 C 2.783509 2.421099 1.397460 0.000000 30 C 2.409051 2.783325 2.406126 1.384269 0.000000 31 C 3.716901 2.452466 1.433683 2.452547 3.717619 32 H 11.926311 13.247867 13.643858 12.776408 11.401956 33 H 11.073583 12.193948 12.174754 11.023274 9.775556 34 H 6.939332 8.216102 8.683600 7.986581 6.666220 35 H 8.200422 9.058637 8.980714 8.022153 7.043934 36 H 6.270173 7.329253 7.304564 6.205655 4.916580 37 H 2.911642 4.247213 5.289091 5.314798 4.316009 38 H 1.083651 2.128535 3.381993 3.867085 3.397537 39 H 2.144393 1.083716 2.155254 3.402925 3.867037 40 H 3.867356 3.403053 2.154154 1.083852 2.145708 41 H 3.387019 3.865790 3.390334 2.143753 1.082514 42 H 8.631164 9.739550 9.747385 8.641119 7.375211 43 H 8.486061 9.692008 9.916675 8.980754 7.667067 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461557 4.166383 0.000000 34 H 10.073887 5.610210 6.084695 0.000000 35 H 10.099528 8.024338 6.977720 4.187789 0.000000 36 H 8.618641 6.901106 4.882166 3.961559 5.184544 37 H 6.628363 9.736819 9.759460 5.032268 7.664768 38 H 4.579106 11.773081 11.294977 6.815941 8.530157 39 H 2.673585 14.052758 13.176081 8.984303 9.944961 40 H 2.673774 13.255245 11.196497 8.609124 8.214272 41 H 4.593556 10.782901 8.885563 6.286046 6.412161 42 H 11.049916 5.198680 2.576573 4.789578 6.248761 43 H 11.272104 4.796568 3.546436 4.768921 7.313828 36 37 38 39 40 36 H 0.000000 37 H 5.545782 0.000000 38 H 6.633325 2.243039 0.000000 39 H 8.332692 4.693589 2.450823 0.000000 40 H 6.514470 6.336612 4.950912 4.297943 0.000000 41 H 4.098273 4.789916 4.289927 4.949506 2.475375 42 H 2.495383 7.476946 8.881069 10.716166 8.888026 43 H 3.194369 6.906559 8.548995 10.576012 9.395620 41 42 43 41 H 0.000000 42 H 6.537374 0.000000 43 H 7.011774 1.774712 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201885 0.0637646 0.0616352 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983638500 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000397 -0.000368 0.000239 Rot= 1.000000 0.000008 -0.000005 -0.000019 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2459 2407. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3182. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2569 1356. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936538 A.U. after 6 cycles NFock= 6 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 -0.000000207 -0.000004897 -0.000001897 2 9 -0.000008976 -0.000006030 -0.000002432 3 9 -0.000010608 -0.000001274 0.000005484 4 8 0.000003045 -0.000011144 -0.000001688 5 1 -0.000004061 0.000001258 0.000001297 6 7 -0.000001258 0.000001824 -0.000017388 7 7 0.000002500 0.000005654 0.000000613 8 7 -0.000007430 -0.000000293 -0.000013783 9 7 -0.000004799 -0.000002189 0.000001985 10 7 0.000009092 -0.000019866 -0.000041250 11 6 -0.000001038 -0.000005454 0.000009363 12 6 0.000008273 -0.000009939 0.000027989 13 6 -0.000008607 -0.000004824 0.000005660 14 6 0.000008587 0.000019077 -0.000008746 15 6 -0.000001810 -0.000011876 0.000011053 16 6 -0.000004248 0.000005862 -0.000001083 17 6 0.000016232 0.000009151 0.000000588 18 6 -0.000000064 0.000000725 -0.000000574 19 6 -0.000003849 -0.000010398 -0.000001389 20 6 0.000018551 0.000020063 -0.000007274 21 6 -0.000005332 -0.000006475 0.000004197 22 6 -0.000002190 -0.000001617 0.000001174 23 6 0.000003413 0.000007878 -0.000002645 24 6 -0.000000086 0.000003525 0.000000003 25 6 0.000001204 0.000006026 0.000000482 26 6 0.000001682 0.000003498 -0.000006823 27 6 0.000000334 0.000008068 0.000002736 28 6 -0.000004670 -0.000007178 0.000000162 29 6 -0.000002683 0.000001578 0.000006280 30 6 -0.000001242 -0.000015753 -0.000005496 31 6 -0.000008567 0.000022245 0.000043131 32 1 0.000000863 0.000001710 -0.000003249 33 1 0.000000058 0.000001737 -0.000001688 34 1 -0.000001193 -0.000000663 -0.000001295 35 1 0.000005196 0.000004622 0.000002841 36 1 0.000002454 0.000002226 -0.000001830 37 1 -0.000001150 -0.000002677 -0.000002613 38 1 -0.000002598 -0.000001630 -0.000001459 39 1 -0.000001639 0.000000114 -0.000000228 40 1 -0.000000293 -0.000001627 0.000000688 41 1 0.000001126 0.000001109 -0.000001324 42 1 -0.000000509 0.000000457 0.000000819 43 1 0.000006496 -0.000002603 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043131 RMS 0.000008775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046427 RMS 0.000004308 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.10D-08 DEPred=-8.12D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.80D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00068 0.00178 0.00459 0.01030 0.01081 Eigenvalues --- 0.01363 0.01459 0.01534 0.01741 0.01804 Eigenvalues --- 0.01855 0.01885 0.01956 0.02096 0.02114 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02339 0.02398 Eigenvalues --- 0.02410 0.02486 0.02514 0.02538 0.02619 Eigenvalues --- 0.02978 0.03525 0.03894 0.04697 0.05193 Eigenvalues --- 0.05407 0.05566 0.05833 0.06541 0.06651 Eigenvalues --- 0.08718 0.08839 0.09365 0.11052 0.12535 Eigenvalues --- 0.13116 0.15551 0.15855 0.15965 0.15998 Eigenvalues --- 0.16001 0.16001 0.16009 0.16100 0.16335 Eigenvalues --- 0.16774 0.17944 0.18069 0.20411 0.21256 Eigenvalues --- 0.22025 0.22785 0.22926 0.23432 0.23573 Eigenvalues --- 0.23913 0.24179 0.24431 0.24588 0.25001 Eigenvalues --- 0.25035 0.25750 0.25815 0.26071 0.27905 Eigenvalues --- 0.29410 0.30342 0.30866 0.31718 0.32594 Eigenvalues --- 0.33261 0.33335 0.34485 0.34993 0.35106 Eigenvalues --- 0.35287 0.35308 0.35367 0.35409 0.35475 Eigenvalues --- 0.35490 0.35622 0.35713 0.35827 0.35907 Eigenvalues --- 0.35971 0.36232 0.36376 0.40418 0.42174 Eigenvalues --- 0.42752 0.44098 0.45623 0.46137 0.46783 Eigenvalues --- 0.46891 0.47675 0.48293 0.49386 0.49770 Eigenvalues --- 0.49941 0.51180 0.52163 0.52595 0.54547 Eigenvalues --- 0.54951 0.56269 0.57531 0.58708 0.60797 Eigenvalues --- 0.64942 0.66646 1.67291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.80064310D-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: 2.37733 -1.37733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00072266 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00001 -0.00000 0.00001 3.29533 R2 3.24084 -0.00000 -0.00001 0.00000 -0.00001 3.24083 R3 2.54096 0.00001 0.00000 0.00001 0.00001 2.54097 R4 2.55800 -0.00001 -0.00000 -0.00001 -0.00001 2.55799 R5 1.85484 -0.00000 -0.00002 -0.00000 -0.00002 1.85482 R6 2.60608 0.00001 0.00002 0.00001 0.00003 2.60611 R7 2.55822 0.00000 0.00002 0.00000 0.00002 2.55824 R8 2.49684 0.00001 0.00002 0.00001 0.00002 2.49686 R9 2.56055 -0.00000 -0.00001 0.00000 -0.00001 2.56054 R10 2.49264 -0.00000 -0.00001 -0.00000 -0.00001 2.49263 R11 2.53150 -0.00001 -0.00002 -0.00001 -0.00002 2.53147 R12 2.74698 0.00000 -0.00000 0.00000 0.00000 2.74699 R13 2.45495 -0.00000 0.00001 -0.00000 0.00001 2.45495 R14 2.60339 -0.00001 0.00000 -0.00001 -0.00001 2.60338 R15 2.18743 -0.00005 0.00001 -0.00002 -0.00000 2.18743 R16 2.04201 0.00000 -0.00000 0.00000 0.00000 2.04201 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86528 -0.00001 -0.00001 -0.00001 -0.00002 2.86526 R19 2.05060 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06491 0.00000 0.00000 0.00000 0.00001 2.06492 R21 2.96296 0.00000 -0.00007 0.00001 -0.00006 2.96290 R22 2.77297 0.00000 0.00001 -0.00000 0.00001 2.77298 R23 2.79383 0.00000 -0.00001 0.00001 -0.00000 2.79382 R24 2.77555 0.00001 -0.00000 0.00002 0.00001 2.77557 R25 2.98648 -0.00000 0.00004 -0.00001 0.00004 2.98651 R26 2.54024 -0.00000 -0.00001 -0.00000 -0.00001 2.54023 R27 2.04343 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73288 -0.00000 0.00001 -0.00001 0.00001 2.73288 R29 2.54920 -0.00001 0.00000 -0.00001 -0.00000 2.54920 R30 2.05726 -0.00000 -0.00000 0.00000 -0.00000 2.05726 R31 2.51980 -0.00000 -0.00000 -0.00000 -0.00000 2.51979 R32 2.79167 -0.00000 -0.00001 -0.00001 -0.00002 2.79166 R33 2.04988 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64456 -0.00000 -0.00000 -0.00000 -0.00001 2.64455 R38 2.64304 -0.00001 -0.00001 -0.00001 -0.00002 2.64303 R39 2.61406 0.00001 0.00001 0.00000 0.00001 2.61407 R40 2.04780 0.00000 -0.00000 0.00000 -0.00000 2.04780 R41 2.64281 -0.00001 -0.00001 -0.00000 -0.00001 2.64280 R42 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04792 R43 2.64082 -0.00000 0.00000 -0.00000 0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00000 -0.00000 2.70927 R45 2.61589 0.00001 0.00001 0.00000 0.00001 2.61590 R46 2.04818 -0.00000 -0.00001 0.00000 -0.00001 2.04818 R47 2.04565 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55365 -0.00001 -0.00000 -0.00001 -0.00002 1.55363 A2 1.86984 0.00000 0.00002 -0.00002 0.00000 1.86984 A3 1.79680 -0.00001 -0.00003 0.00001 -0.00002 1.79679 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90784 0.00000 0.00000 0.00001 0.00001 1.90785 A6 2.09486 0.00000 -0.00000 0.00001 0.00001 2.09487 A7 2.28036 -0.00001 -0.00000 -0.00002 -0.00002 2.28034 A8 1.95487 0.00000 0.00000 -0.00001 -0.00000 1.95487 A9 1.99789 0.00000 0.00001 -0.00001 0.00000 1.99789 A10 2.15943 -0.00000 -0.00002 -0.00000 -0.00002 2.15941 A11 2.12587 0.00000 0.00001 0.00001 0.00002 2.12588 A12 1.92605 0.00000 0.00001 -0.00001 0.00000 1.92605 A13 2.21203 -0.00000 0.00001 -0.00001 0.00000 2.21203 A14 2.14511 0.00000 -0.00002 0.00001 -0.00001 2.14510 A15 1.93105 0.00000 -0.00001 0.00000 -0.00001 1.93104 A16 1.88967 0.00000 0.00000 -0.00000 -0.00000 1.88966 A17 1.90189 -0.00000 0.00001 -0.00001 -0.00000 1.90188 A18 1.96151 -0.00000 -0.00001 -0.00000 -0.00001 1.96150 A19 1.87385 0.00000 0.00002 0.00001 0.00003 1.87388 A20 1.90509 -0.00000 -0.00000 -0.00000 -0.00000 1.90509 A21 1.97115 -0.00000 -0.00000 -0.00001 -0.00001 1.97114 A22 2.00507 0.00000 -0.00002 0.00003 0.00001 2.00508 A23 2.00653 -0.00000 0.00002 -0.00003 -0.00002 2.00652 A24 2.12703 0.00000 -0.00003 0.00002 -0.00001 2.12702 A25 2.10824 0.00000 0.00001 0.00000 0.00001 2.10825 A26 2.03176 0.00000 0.00004 0.00000 0.00004 2.03180 A27 2.15132 0.00000 -0.00000 0.00001 0.00000 2.15132 A28 1.94688 -0.00000 -0.00001 -0.00000 -0.00001 1.94687 A29 2.08079 0.00000 0.00001 -0.00000 0.00001 2.08080 A30 2.10288 0.00000 -0.00003 -0.00000 -0.00004 2.10285 A31 2.10027 0.00000 0.00001 0.00000 0.00001 2.10028 A32 2.08292 0.00000 -0.00000 0.00000 -0.00000 2.08291 A33 2.09991 -0.00000 -0.00000 -0.00001 -0.00001 2.09990 A34 2.10754 -0.00001 -0.00000 -0.00001 -0.00001 2.10753 A35 2.07238 0.00000 0.00002 0.00001 0.00003 2.07241 A36 2.08694 0.00000 -0.00002 0.00000 -0.00002 2.08692 A37 2.03464 -0.00000 -0.00000 -0.00001 -0.00001 2.03464 A38 2.06154 0.00001 0.00001 0.00002 0.00002 2.06157 A39 2.17211 -0.00000 -0.00001 -0.00001 -0.00002 2.17210 A40 2.12824 0.00001 -0.00001 0.00002 0.00001 2.12824 A41 2.05350 0.00001 -0.00001 0.00001 -0.00000 2.05350 A42 2.11358 0.00000 0.00001 0.00000 0.00001 2.11359 A43 2.10858 -0.00001 -0.00000 -0.00001 -0.00001 2.10857 A44 2.18927 0.00000 0.00003 -0.00001 0.00001 2.18929 A45 2.02635 -0.00000 0.00000 -0.00000 0.00000 2.02635 A46 2.14655 -0.00000 0.00002 -0.00000 0.00002 2.14657 A47 1.92987 -0.00000 -0.00002 -0.00001 -0.00003 1.92984 A48 1.94071 0.00000 -0.00001 0.00001 0.00001 1.94072 A49 1.98895 0.00000 -0.00001 0.00001 0.00001 1.98896 A50 2.19491 0.00000 0.00002 -0.00001 0.00001 2.19492 A51 2.09904 -0.00000 -0.00001 -0.00000 -0.00001 2.09903 A52 1.93381 0.00000 0.00001 0.00001 0.00002 1.93383 A53 2.10025 -0.00001 -0.00001 -0.00001 -0.00003 2.10022 A54 2.24911 0.00000 0.00000 0.00000 0.00001 2.24911 A55 1.99345 -0.00000 -0.00000 -0.00001 -0.00001 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21203 0.00000 0.00000 0.00001 0.00001 2.21204 A58 2.12019 0.00000 0.00000 0.00000 0.00001 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08865 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00001 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00001 -0.00000 -0.00001 2.07288 A64 2.09030 0.00000 -0.00000 0.00000 0.00000 2.09030 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09411 -0.00000 0.00001 -0.00000 0.00000 2.09411 A67 2.09399 -0.00000 0.00001 -0.00001 -0.00000 2.09399 A68 2.09390 0.00000 -0.00000 0.00001 0.00000 2.09390 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00001 0.00000 -0.00001 2.09018 A71 2.09367 -0.00000 0.00001 -0.00000 0.00000 2.09368 A72 2.09932 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A74 2.07644 -0.00000 -0.00000 -0.00000 -0.00000 2.07644 A75 2.09792 -0.00000 -0.00001 -0.00000 -0.00001 2.09792 A76 3.14160 -0.00000 0.00004 -0.00003 0.00001 3.14162 A77 3.14187 -0.00000 0.00003 -0.00006 -0.00003 3.14184 D1 0.00923 0.00000 -0.00015 0.00017 0.00001 0.00924 D2 3.12523 0.00000 -0.00007 0.00011 0.00004 3.12527 D3 -0.00791 -0.00000 0.00016 -0.00016 0.00001 -0.00791 D4 3.13966 0.00000 0.00018 -0.00007 0.00012 3.13977 D5 -0.81276 -0.00000 -0.00000 -0.00012 -0.00012 -0.81287 D6 1.73407 -0.00000 -0.00008 -0.00006 -0.00013 1.73393 D7 2.95508 -0.00000 -0.00004 -0.00006 -0.00010 2.95498 D8 -0.00824 0.00000 -0.00002 0.00005 0.00003 -0.00821 D9 3.13397 0.00000 -0.00004 0.00004 -0.00000 3.13397 D10 0.00777 -0.00000 0.00009 -0.00012 -0.00003 0.00774 D11 -3.13187 0.00000 -0.00000 0.00002 0.00002 -3.13185 D12 -0.00003 -0.00000 0.00010 -0.00010 -0.00001 -0.00004 D13 3.12630 0.00000 0.00012 -0.00002 0.00010 3.12640 D14 0.00523 -0.00000 -0.00004 0.00003 -0.00001 0.00522 D15 -3.13696 0.00000 -0.00003 0.00004 0.00001 -3.13695 D16 -0.00515 0.00000 -0.00012 0.00015 0.00003 -0.00512 D17 3.13457 -0.00000 -0.00004 0.00001 -0.00002 3.13455 D18 -3.12933 0.00000 -0.00015 0.00005 -0.00010 -3.12943 D19 0.01040 -0.00000 -0.00006 -0.00009 -0.00015 0.01025 D20 -0.87157 -0.00000 0.00003 0.00008 0.00011 -0.87146 D21 -3.02825 0.00000 0.00005 0.00008 0.00013 -3.02812 D22 1.18480 0.00000 0.00004 0.00009 0.00013 1.18493 D23 2.25104 0.00000 0.00005 0.00019 0.00024 2.25129 D24 0.09436 0.00000 0.00007 0.00019 0.00027 0.09463 D25 -1.97577 0.00000 0.00007 0.00020 0.00027 -1.97550 D26 -0.00783 -0.00000 0.00010 -0.00013 -0.00003 -0.00786 D27 -3.12538 -0.00000 0.00002 -0.00007 -0.00005 -3.12544 D28 0.00152 0.00000 0.00003 -0.00000 0.00003 0.00156 D29 -3.14049 0.00000 -0.00007 0.00005 -0.00003 -3.14052 D30 1.14982 0.00000 -0.00002 0.00006 0.00004 1.14986 D31 -1.35010 -0.00000 0.00006 -0.00001 0.00005 -1.35005 D32 -2.65866 -0.00000 0.00003 -0.00001 0.00001 -2.65864 D33 -3.01869 0.00000 -0.00003 0.00005 0.00002 -3.01867 D34 0.76457 -0.00000 0.00004 -0.00001 0.00003 0.76461 D35 -0.54398 -0.00000 0.00001 -0.00002 -0.00000 -0.54399 D36 -0.92363 0.00000 -0.00003 0.00006 0.00003 -0.92359 D37 2.85964 0.00000 0.00005 -0.00000 0.00004 2.85968 D38 1.55108 -0.00000 0.00002 -0.00001 0.00001 1.55109 D39 -0.03821 -0.00000 0.00005 -0.00005 -0.00000 -0.03821 D40 -2.56378 -0.00000 0.00000 -0.00006 -0.00006 -2.56383 D41 2.45034 -0.00000 -0.00003 0.00001 -0.00002 2.45032 D42 -0.07523 -0.00000 -0.00007 -0.00000 -0.00007 -0.07530 D43 0.10055 -0.00000 0.00001 -0.00004 -0.00003 0.10052 D44 2.67374 0.00000 0.00006 -0.00003 0.00003 2.67377 D45 -2.36162 0.00000 -0.00003 0.00002 -0.00000 -2.36162 D46 0.21157 0.00000 0.00002 0.00003 0.00005 0.21162 D47 -2.85296 0.00000 -0.00009 -0.00000 -0.00009 -2.85305 D48 0.30306 0.00000 -0.00011 -0.00001 -0.00012 0.30294 D49 -0.25757 -0.00000 -0.00005 0.00001 -0.00004 -0.25761 D50 2.89845 -0.00000 -0.00007 0.00000 -0.00007 2.89839 D51 2.32141 -0.00000 -0.00011 -0.00000 -0.00012 2.32129 D52 -0.80575 -0.00000 -0.00014 -0.00001 -0.00014 -0.80590 D53 0.03109 -0.00000 0.00009 0.00001 0.00010 0.03119 D54 3.04256 -0.00000 0.00010 -0.00001 0.00009 3.04264 D55 -2.52049 -0.00000 0.00003 -0.00000 0.00003 -2.52046 D56 0.49098 -0.00000 0.00004 -0.00002 0.00002 0.49100 D57 1.19179 0.00000 0.00008 0.00001 0.00009 1.19188 D58 -2.07993 -0.00000 0.00009 -0.00001 0.00008 -2.07985 D59 -0.21476 0.00000 0.00004 0.00001 0.00005 -0.21471 D60 -2.56663 0.00000 0.00005 0.00001 0.00006 -2.56657 D61 2.31336 -0.00000 -0.00002 -0.00000 -0.00002 2.31333 D62 -0.03851 -0.00000 -0.00001 -0.00001 -0.00001 -0.03853 D63 3.13314 0.00000 0.00002 -0.00000 0.00001 3.13316 D64 -0.20397 -0.00000 0.00001 -0.00001 0.00000 -0.20397 D65 -0.02302 0.00000 0.00004 0.00000 0.00004 -0.02298 D66 2.92305 -0.00000 0.00003 0.00000 0.00003 2.92308 D67 -2.84892 -0.00000 0.00005 -0.00000 0.00004 -2.84888 D68 0.46883 0.00000 0.00006 0.00002 0.00007 0.46891 D69 0.48425 0.00000 0.00006 0.00000 0.00006 0.48431 D70 -2.48117 0.00000 0.00007 0.00002 0.00009 -2.48108 D71 -0.25704 -0.00000 -0.00007 -0.00001 -0.00008 -0.25712 D72 2.69599 -0.00000 -0.00008 -0.00003 -0.00011 2.69587 D73 2.76675 0.00000 0.00003 0.00000 0.00003 2.76679 D74 -0.24021 0.00000 0.00002 0.00002 0.00004 -0.24016 D75 -0.09189 0.00000 -0.00021 0.00014 -0.00007 -0.09196 D76 3.02263 0.00000 -0.00012 0.00008 -0.00004 3.02259 D77 1.24708 0.00000 -0.00024 0.00014 -0.00010 1.24698 D78 -1.92159 0.00000 -0.00015 0.00008 -0.00007 -1.92166 D79 -2.68843 0.00000 -0.00026 0.00014 -0.00012 -2.68855 D80 0.42608 0.00000 -0.00017 0.00008 -0.00009 0.42600 D81 0.00545 -0.00000 -0.00015 0.00012 -0.00002 0.00543 D82 -3.13568 -0.00000 -0.00003 0.00007 0.00004 -3.13564 D83 3.14042 -0.00000 -0.00017 0.00002 -0.00015 3.14027 D84 -0.00071 -0.00000 -0.00005 -0.00003 -0.00008 -0.00079 D85 -3.13826 -0.00000 -0.00109 -0.00008 -0.00118 -3.13943 D86 0.00334 -0.00000 -0.00110 -0.00008 -0.00118 0.00216 D87 0.00286 -0.00000 -0.00122 -0.00003 -0.00124 0.00161 D88 -3.13873 -0.00000 -0.00122 -0.00003 -0.00125 -3.13998 D89 -3.14128 -0.00000 -0.00007 -0.00000 -0.00007 -3.14135 D90 0.00071 -0.00000 -0.00014 -0.00001 -0.00014 0.00056 D91 0.00031 -0.00000 -0.00006 -0.00000 -0.00007 0.00024 D92 -3.14089 -0.00000 -0.00013 -0.00001 -0.00014 -3.14103 D93 3.14157 0.00000 0.00005 0.00000 0.00005 -3.14156 D94 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D95 -0.00002 0.00000 0.00005 0.00000 0.00005 0.00003 D96 3.14153 0.00000 0.00005 0.00000 0.00005 3.14158 D97 -0.00034 0.00000 0.00003 0.00000 0.00003 -0.00030 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14087 0.00000 0.00010 0.00000 0.00011 3.14097 D100 -0.00048 0.00000 0.00007 0.00000 0.00007 -0.00041 D101 0.00007 0.00000 0.00001 0.00000 0.00001 0.00009 D102 -3.14126 0.00000 -0.00001 0.00000 -0.00000 -3.14127 D103 3.14142 0.00000 0.00005 0.00000 0.00005 3.14147 D104 0.00009 0.00000 0.00003 0.00000 0.00003 0.00012 D105 0.00022 -0.00000 -0.00003 -0.00000 -0.00003 0.00019 D106 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D107 3.14155 -0.00000 -0.00001 -0.00000 -0.00001 3.14154 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14153 -0.00000 -0.00001 -0.00000 -0.00002 3.14152 D112 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004066 0.000006 NO RMS Displacement 0.000723 0.000004 NO Predicted change in Energy=-8.363828D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731041 5.276792 7.318249 2 9 0 -1.124089 7.879595 3.770870 3 9 0 3.834582 9.718380 3.960693 4 8 0 3.138703 5.677516 4.877519 5 1 0 3.376374 5.429593 3.958040 6 7 0 5.319009 7.405906 0.969906 7 7 0 4.495861 6.001288 2.519547 8 7 0 4.997322 7.112715 3.110508 9 7 0 2.016792 7.547483 8.471821 10 7 0 -0.447090 9.373757 15.438261 11 6 0 4.709104 6.227343 1.237633 12 6 0 5.478266 7.936094 2.169624 13 6 0 4.933946 7.259920 4.555288 14 6 0 3.530133 6.987349 5.059235 15 6 0 2.380800 8.044704 4.920178 16 6 0 1.044519 7.520792 4.565748 17 6 0 0.091009 8.348649 4.104843 18 6 0 0.283907 9.779152 4.193634 19 6 0 1.559473 10.217958 4.182587 20 6 0 2.589955 9.396087 4.384179 21 6 0 3.039101 7.615251 6.291257 22 6 0 2.289717 6.928083 7.362979 23 6 0 1.088369 5.482597 8.894875 24 6 0 1.332581 6.743760 9.357149 25 6 0 0.942476 7.293450 10.668660 26 6 0 0.248715 6.521566 11.607442 27 6 0 -0.110820 7.051160 12.833740 28 6 0 0.221600 8.373879 13.143152 29 6 0 0.914480 9.155214 12.214536 30 6 0 1.268874 8.614870 10.990342 31 6 0 -0.148493 8.927123 14.412955 32 1 0 4.414639 5.517933 0.477569 33 1 0 5.924646 8.892215 2.399260 34 1 0 0.837430 6.467199 4.693632 35 1 0 -0.578750 10.399476 4.430674 36 1 0 3.646140 8.420324 6.691319 37 1 0 0.578044 4.668025 9.386228 38 1 0 -0.016533 5.494729 11.384842 39 1 0 -0.648041 6.445106 13.553829 40 1 0 1.171973 10.180289 12.454638 41 1 0 1.805520 9.213714 10.265608 42 1 0 5.278634 8.256539 4.811132 43 1 0 5.595078 6.522420 5.016818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245021 0.000000 3 F 5.951955 5.292030 0.000000 4 O 2.845919 4.923943 4.201595 0.000000 5 H 3.744526 5.127544 4.313196 0.981527 0.000000 6 N 7.596585 7.041541 4.061510 4.796926 4.075363 7 N 5.585397 6.056210 4.041159 2.739842 1.910326 8 N 5.634207 6.204503 2.977292 2.938807 2.485696 9 N 2.562893 5.663424 5.326108 4.204100 5.167991 10 N 9.352217 11.782141 12.255041 11.749441 12.726774 11 C 6.837127 6.570645 4.513002 4.002155 3.132601 12 C 6.900864 6.793988 3.014327 4.231716 3.728126 13 C 4.671761 6.139959 2.757929 2.414690 2.476455 14 C 3.356469 4.910985 2.959394 1.379094 1.913864 15 C 3.719445 3.692210 2.415633 2.485923 2.959000 16 C 3.617058 2.337399 3.602767 2.807218 3.190606 17 C 4.738353 1.344624 3.988895 4.125581 4.397279 18 C 5.668216 2.401979 3.558826 5.043905 5.342052 19 C 5.854651 3.583149 2.339858 4.857212 5.126401 20 C 5.129824 4.058327 1.353629 3.791078 4.066094 21 C 2.869516 4.873846 3.238436 2.400706 3.214771 22 C 1.743813 5.046057 4.663466 2.908987 3.875552 23 C 1.714973 6.074207 7.059015 4.514533 5.441517 24 C 2.543203 6.207404 6.650572 4.946316 5.920684 25 C 3.989236 7.224525 7.696842 6.400935 7.377686 26 C 4.705733 8.070978 9.030550 7.372673 8.335946 27 C 6.079595 9.156889 10.070313 8.703318 9.673058 28 C 6.767559 9.481290 9.958859 9.170635 10.148285 29 C 6.299409 8.779434 8.773259 8.418632 9.386741 30 C 4.984037 7.641182 7.564162 7.034977 8.002550 31 C 8.197098 10.737927 11.213418 10.596704 11.574223 32 H 7.352194 6.863002 5.487475 4.583999 3.633109 33 H 7.406353 7.251992 2.736602 4.923163 4.573099 34 H 3.017321 2.587259 4.482220 2.439932 2.839711 35 H 6.317841 2.661304 4.490242 6.026278 6.369154 36 H 3.733958 5.619297 3.029320 3.327215 4.060549 37 H 2.444696 6.689072 8.096145 5.282472 6.154337 38 H 4.431556 8.055236 9.369540 7.234236 8.165380 39 H 6.775503 9.899023 11.083162 9.497735 10.454967 40 H 7.123154 9.272158 8.913470 9.030820 9.981015 41 H 4.918519 7.248731 6.642570 6.581305 7.521474 42 H 5.267822 6.497623 2.223851 3.351876 3.512547 43 H 4.666793 6.967174 3.798540 2.601354 2.690340 6 7 8 9 10 6 N 0.000000 7 N 2.247646 0.000000 8 N 2.184403 1.354980 0.000000 9 N 8.197768 6.630691 6.149492 0.000000 10 N 15.698841 14.237257 13.664824 7.611655 0.000000 11 C 1.353762 1.319045 2.091558 7.831014 15.431918 12 C 1.321281 2.197963 1.339597 7.200729 14.602515 13 C 3.608954 2.433170 1.453642 4.892004 12.323269 14 C 4.483065 2.890495 2.442519 3.774876 11.368264 15 C 4.964451 3.796322 3.315071 3.604705 10.972394 16 C 5.586997 4.290407 4.231891 4.025348 11.129686 17 C 6.168353 5.236982 5.156369 4.839525 11.392399 18 C 6.432493 5.900456 5.522619 5.126999 11.275653 19 C 5.688854 5.400776 4.755070 5.073273 11.464256 20 C 4.802688 4.316710 3.554074 4.522684 11.463720 21 C 5.792977 4.353484 3.768864 2.409266 9.945529 22 C 7.090578 5.402301 5.044673 1.299105 8.870265 23 C 9.187086 7.247402 7.169107 2.303193 7.766251 24 C 9.309988 7.570364 7.251688 1.377651 6.860323 25 C 10.641077 8.983556 8.579051 2.458616 5.385876 26 C 11.817237 10.044838 9.751749 3.743090 4.826418 27 C 13.052181 11.344880 10.983540 4.878464 3.505861 28 C 13.232855 11.694421 11.182665 5.072177 2.591221 29 C 12.202526 10.805848 10.184534 4.219930 3.506285 30 C 10.875399 9.433907 8.845879 2.835779 4.827466 31 C 14.591889 13.098995 12.550569 6.472167 1.157538 32 H 2.150517 2.099977 3.132925 8.589342 16.196484 33 H 2.149177 3.226973 2.128949 7.345449 14.520553 34 H 5.901851 4.281101 4.497518 4.102757 11.204692 35 H 7.464712 6.981987 6.605922 5.585836 11.056058 36 H 6.046660 4.896677 4.044471 2.566478 9.704255 37 H 10.040280 8.017368 8.055507 3.346254 7.734463 38 H 11.857128 9.960509 9.809241 4.102914 5.626939 39 H 13.960083 12.182449 11.890281 5.843234 3.488333 40 H 12.521748 11.279109 10.552538 4.848528 3.489106 41 H 10.100636 8.806763 8.111551 2.457364 5.644130 42 H 3.934491 3.309117 2.068717 4.954091 12.123034 43 H 4.151416 2.777809 2.083214 5.078575 12.379192 11 12 13 14 15 11 C 0.000000 12 C 2.092856 0.000000 13 C 3.481897 2.538678 0.000000 14 C 4.070900 3.611812 1.516228 0.000000 15 C 4.720692 4.143867 2.695845 1.567898 0.000000 16 C 5.116497 5.056876 3.898179 2.589665 1.478428 17 C 5.835035 5.739147 4.984202 3.819893 2.449551 18 C 6.398098 5.871528 5.300961 4.368228 2.816582 19 C 5.875196 4.961437 4.502883 3.884436 2.437550 20 C 4.942922 3.921501 3.175969 2.672387 1.468766 21 C 5.500393 4.800034 2.594279 1.467396 1.580395 22 C 6.623016 6.176881 3.871071 2.617132 2.687456 23 C 8.502807 8.397609 6.064598 4.789428 4.902345 24 C 8.808754 8.382653 6.024460 4.833284 4.741090 25 C 10.211188 9.655050 7.301115 6.185088 5.973124 26 C 11.292235 10.882164 8.498790 7.339187 7.182286 27 C 12.584913 12.072462 9.696701 8.585076 8.355822 28 C 12.902973 12.175488 9.858931 8.844126 8.508103 29 C 11.977646 11.100209 8.855073 7.920834 7.522699 30 C 10.613708 9.797182 7.528516 6.552873 6.197448 31 C 14.299447 13.510799 11.215362 10.236556 9.863509 32 H 1.080587 3.137173 4.464526 4.892157 5.500713 33 H 3.150946 1.079887 2.879988 4.054340 4.430818 34 H 5.195317 5.483212 4.174803 2.766744 2.218521 35 H 7.454100 6.918673 6.345246 5.377789 3.813594 36 H 5.973421 4.902743 2.750929 2.174988 2.208873 37 H 9.268049 9.315139 7.002127 5.728609 5.881964 38 H 11.217585 11.003331 8.617768 7.404056 7.351289 39 H 13.432613 13.013638 10.620557 9.482051 9.288300 40 H 12.407993 11.373745 9.223921 8.393317 7.924019 41 H 9.942512 8.981444 6.797949 5.919232 5.501923 42 H 4.148723 2.668352 1.085135 2.174777 2.907612 43 H 3.892848 3.180980 1.092709 2.117063 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344233 0.000000 18 C 2.411885 1.446179 0.000000 19 C 2.772488 2.378392 1.348978 0.000000 20 C 2.436815 2.723946 2.345400 1.333418 0.000000 21 C 2.639064 3.742930 4.083330 3.661949 2.647651 22 C 3.118705 4.179447 4.711329 4.633727 3.880005 23 C 4.785133 5.670396 6.419440 6.697107 6.157641 24 C 4.862539 5.630621 6.080725 6.236796 5.774622 25 C 6.107997 6.702398 6.966950 7.141609 6.828615 26 C 7.156620 7.723477 8.098003 8.397016 8.119101 27 C 8.361522 8.827109 9.069134 9.362742 9.175399 28 C 8.658915 9.039288 9.059390 9.245662 9.130916 29 C 7.822545 8.191201 8.069808 8.127586 8.011225 30 C 6.520946 6.990589 6.965698 6.999990 6.782104 31 C 10.018409 10.327108 10.263891 10.451978 10.406506 32 H 5.664130 6.313782 7.002148 6.630940 5.799237 33 H 5.512722 6.102115 5.985346 4.898223 3.913305 34 H 1.081341 2.108001 3.394911 3.853661 3.427168 35 H 3.307577 2.181888 1.088654 2.160207 3.324100 36 H 3.477879 4.397040 4.403346 3.725507 2.718554 37 H 5.620757 6.455790 7.291994 7.670909 7.170973 38 H 7.192412 7.820154 8.376158 8.755864 8.427553 39 H 9.209096 9.667110 9.979862 10.340586 10.162450 40 H 8.326088 8.616407 8.318279 8.281208 8.231522 41 H 5.994456 6.453132 6.285213 6.170267 5.936313 42 H 4.304563 5.236295 5.258037 4.251399 2.951247 43 H 4.680576 5.870400 6.284304 5.535255 4.205825 21 22 23 24 25 21 C 0.000000 22 C 1.477283 0.000000 23 C 3.890038 2.424741 0.000000 24 C 3.615439 2.219639 1.365236 0.000000 25 C 4.864263 3.588325 2.539053 1.474585 0.000000 26 C 6.102804 4.727199 3.023656 2.507579 1.399436 27 C 7.283150 5.975529 4.406030 3.776848 2.419857 28 C 7.447301 6.306967 5.211397 4.269120 2.794655 29 C 6.478482 5.512621 4.953636 3.762257 2.420058 30 C 5.119994 4.128574 3.772889 2.484437 1.398630 31 C 8.822910 7.722900 6.621464 5.702791 4.228338 32 H 6.331652 7.342526 9.050766 9.478855 10.911770 33 H 5.010454 6.458253 8.786813 8.609015 9.785758 34 H 2.952589 3.073591 4.322367 4.697878 6.032801 35 H 4.929759 5.373740 6.847195 6.425543 7.132601 36 H 1.084753 2.125510 4.475276 3.907694 4.939523 37 H 4.931713 3.482991 1.079531 2.208812 2.944538 38 H 6.306989 4.852697 2.724131 2.737101 2.160558 39 H 8.228560 6.869520 5.064325 4.650180 3.402004 40 H 6.932016 6.144199 5.894676 4.629250 3.402385 41 H 4.457833 3.726099 4.039115 2.673881 2.143527 42 H 2.759988 4.148536 6.475340 6.206940 7.351221 43 H 3.058021 4.073628 6.035808 6.087392 7.361013 26 27 28 29 30 26 C 0.000000 27 C 1.383309 0.000000 28 C 2.406285 1.398508 0.000000 29 C 2.783507 2.421094 1.397460 0.000000 30 C 2.409037 2.783318 2.406128 1.384276 0.000000 31 C 3.716905 2.452463 1.433683 2.452546 3.717622 32 H 11.926285 13.247850 13.643863 12.776437 11.401984 33 H 11.073698 12.194044 12.174754 11.023184 9.775470 34 H 6.939042 8.215932 8.683839 7.987200 6.666872 35 H 8.199322 9.057687 8.980583 8.022870 7.044698 36 H 6.270251 7.329304 7.304504 6.205478 4.916384 37 H 2.911677 4.247259 5.289129 5.314827 4.316018 38 H 1.083651 2.128538 3.381991 3.867083 3.397525 39 H 2.144397 1.083714 2.155249 3.402920 3.867028 40 H 3.867351 3.403046 2.154153 1.083849 2.145714 41 H 3.387008 3.865785 3.390337 2.143757 1.082516 42 H 8.631341 9.739681 9.747303 8.640825 7.374904 43 H 8.486455 9.692322 9.916626 8.980353 7.666640 31 32 33 34 35 31 C 0.000000 32 H 15.054559 0.000000 33 H 13.461542 4.166389 0.000000 34 H 10.074150 5.610055 6.084785 0.000000 35 H 10.099449 8.024365 6.978011 4.187781 0.000000 36 H 8.618570 6.901098 4.882217 3.961603 5.184328 37 H 6.628405 9.736838 9.759491 5.032372 7.664543 38 H 4.579105 11.773038 11.295184 6.815221 8.528369 39 H 2.673585 14.052721 13.176227 8.983885 9.943531 40 H 2.673773 13.255287 11.196324 8.610004 8.215660 41 H 4.593559 10.782950 8.885381 6.287086 6.413831 42 H 11.049814 5.198675 2.576537 4.789555 6.248670 43 H 11.272027 4.796584 3.546287 4.768932 7.313773 36 37 38 39 40 36 H 0.000000 37 H 5.545764 0.000000 38 H 6.633508 2.243082 0.000000 39 H 8.332798 4.693633 2.450821 0.000000 40 H 6.514202 6.336635 4.950907 4.297937 0.000000 41 H 4.097913 4.789916 4.289919 4.949500 2.475379 42 H 2.495389 7.476931 8.881444 10.716413 8.887557 43 H 3.194425 6.906602 8.549740 10.576533 9.394947 41 42 43 41 H 0.000000 42 H 6.536820 0.000000 43 H 7.010964 1.774715 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201858 0.0637635 0.0616361 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3986014972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000890 -0.000705 0.000466 Rot= 1.000000 0.000014 -0.000007 -0.000037 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2030 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2331. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3282 1188. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936539 A.U. after 6 cycles NFock= 6 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 0.000001768 0.000002597 -0.000002065 2 9 -0.000004449 -0.000001244 -0.000002010 3 9 -0.000007020 0.000001144 0.000003387 4 8 -0.000000804 -0.000001998 0.000010139 5 1 -0.000000725 0.000000976 -0.000006776 6 7 -0.000002029 -0.000004023 -0.000003027 7 7 0.000002947 -0.000000259 0.000000849 8 7 -0.000005133 -0.000002179 -0.000005941 9 7 -0.000004003 -0.000002876 -0.000002629 10 7 0.000009212 -0.000019519 -0.000037710 11 6 0.000000885 0.000005580 -0.000000590 12 6 0.000006764 -0.000004885 0.000011542 13 6 -0.000003522 -0.000004210 0.000005913 14 6 0.000006747 0.000005211 -0.000008549 15 6 -0.000003938 -0.000005205 0.000015000 16 6 -0.000001472 -0.000001958 -0.000001552 17 6 0.000010273 0.000008865 0.000001191 18 6 0.000000415 0.000002204 -0.000001806 19 6 -0.000003854 -0.000014347 0.000002869 20 6 0.000014039 0.000018568 -0.000008984 21 6 -0.000004548 -0.000002375 -0.000002323 22 6 -0.000002123 -0.000000456 0.000001032 23 6 -0.000000992 0.000002160 0.000002743 24 6 -0.000000040 0.000000683 -0.000000755 25 6 -0.000000207 0.000001068 0.000000369 26 6 -0.000001057 0.000003068 0.000000025 27 6 0.000001742 0.000001954 -0.000004922 28 6 -0.000002533 -0.000003711 0.000000801 29 6 -0.000001932 -0.000004229 0.000000819 30 6 0.000000129 -0.000003783 -0.000001231 31 6 -0.000009663 0.000022817 0.000039586 32 1 0.000000670 0.000000928 -0.000001657 33 1 0.000000985 0.000000729 -0.000002765 34 1 -0.000001044 0.000000643 0.000000232 35 1 0.000003274 0.000003990 0.000001072 36 1 0.000003105 -0.000000068 -0.000000762 37 1 -0.000001739 -0.000001693 -0.000000865 38 1 -0.000002256 -0.000001764 -0.000001926 39 1 -0.000002174 -0.000000360 0.000000493 40 1 0.000000194 0.000000251 0.000000985 41 1 0.000000458 0.000000104 -0.000000427 42 1 0.000000113 -0.000000789 0.000000013 43 1 0.000003536 -0.000001610 0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039586 RMS 0.000007086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043187 RMS 0.000003697 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.17D-08 DEPred=-8.36D-09 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.57D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00064 0.00181 0.00390 0.01040 0.01058 Eigenvalues --- 0.01312 0.01460 0.01529 0.01736 0.01804 Eigenvalues --- 0.01854 0.01886 0.01956 0.02096 0.02102 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02227 0.02235 0.02239 0.02335 0.02399 Eigenvalues --- 0.02427 0.02477 0.02518 0.02539 0.02618 Eigenvalues --- 0.03018 0.03522 0.04019 0.04711 0.05246 Eigenvalues --- 0.05444 0.05606 0.05844 0.06553 0.06767 Eigenvalues --- 0.08708 0.08887 0.09258 0.10772 0.12462 Eigenvalues --- 0.13009 0.15235 0.15856 0.15977 0.16000 Eigenvalues --- 0.16001 0.16006 0.16009 0.16070 0.16161 Eigenvalues --- 0.16729 0.17923 0.18022 0.20365 0.21244 Eigenvalues --- 0.22036 0.22789 0.22917 0.23331 0.23595 Eigenvalues --- 0.23996 0.24137 0.24364 0.24752 0.24997 Eigenvalues --- 0.25040 0.25651 0.25893 0.25976 0.28312 Eigenvalues --- 0.29118 0.30180 0.30922 0.31766 0.32845 Eigenvalues --- 0.33298 0.33416 0.34434 0.35000 0.35178 Eigenvalues --- 0.35273 0.35320 0.35323 0.35422 0.35476 Eigenvalues --- 0.35481 0.35597 0.35715 0.35821 0.35950 Eigenvalues --- 0.35969 0.36273 0.36406 0.40391 0.42179 Eigenvalues --- 0.42753 0.44025 0.45824 0.46184 0.46501 Eigenvalues --- 0.46937 0.47949 0.48443 0.49518 0.49694 Eigenvalues --- 0.49988 0.51140 0.51724 0.52601 0.54634 Eigenvalues --- 0.55392 0.56300 0.58592 0.60380 0.63309 Eigenvalues --- 0.65190 0.69566 1.46810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.84366174D-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: 1.79096 -0.79096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00052345 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29533 -0.00000 0.00001 -0.00001 0.00000 3.29533 R2 3.24083 0.00000 -0.00001 0.00001 -0.00000 3.24083 R3 2.54097 0.00001 0.00001 0.00000 0.00001 2.54098 R4 2.55799 -0.00001 -0.00001 -0.00001 -0.00002 2.55797 R5 1.85482 0.00001 -0.00002 0.00001 -0.00001 1.85481 R6 2.60611 0.00000 0.00003 0.00000 0.00003 2.60614 R7 2.55824 -0.00001 0.00002 -0.00001 0.00001 2.55825 R8 2.49686 0.00000 0.00002 -0.00000 0.00001 2.49687 R9 2.56054 -0.00000 -0.00001 -0.00000 -0.00001 2.56053 R10 2.49263 0.00000 -0.00001 0.00000 -0.00000 2.49263 R11 2.53147 -0.00000 -0.00002 0.00000 -0.00002 2.53145 R12 2.74699 0.00000 0.00000 0.00001 0.00001 2.74699 R13 2.45495 -0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 -0.00000 -0.00001 0.00000 -0.00001 2.60338 R15 2.18743 -0.00004 -0.00000 -0.00002 -0.00002 2.18741 R16 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86526 -0.00000 -0.00002 -0.00000 -0.00002 2.86524 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06492 0.00000 0.00000 0.00000 0.00001 2.06493 R21 2.96290 0.00001 -0.00005 -0.00001 -0.00006 2.96284 R22 2.77298 0.00000 0.00000 0.00001 0.00002 2.77299 R23 2.79382 0.00000 -0.00000 0.00002 0.00002 2.79384 R24 2.77557 0.00001 0.00001 0.00003 0.00004 2.77560 R25 2.98651 -0.00001 0.00003 -0.00002 0.00001 2.98652 R26 2.54023 0.00000 -0.00001 -0.00000 -0.00001 2.54022 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73288 -0.00000 0.00001 0.00000 0.00001 2.73289 R29 2.54920 -0.00001 -0.00000 -0.00002 -0.00002 2.54918 R30 2.05726 0.00000 -0.00000 -0.00000 -0.00000 2.05726 R31 2.51979 -0.00000 -0.00000 -0.00001 -0.00001 2.51978 R32 2.79166 -0.00000 -0.00001 0.00001 -0.00001 2.79165 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00001 2.64454 R38 2.64303 -0.00000 -0.00001 -0.00000 -0.00001 2.64301 R39 2.61407 -0.00000 0.00001 -0.00000 0.00001 2.61408 R40 2.04780 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00001 0.00000 -0.00001 2.64279 R42 2.04792 0.00000 -0.00000 0.00000 0.00000 2.04792 R43 2.64082 -0.00000 0.00000 -0.00000 -0.00000 2.64082 R44 2.70927 0.00000 -0.00000 0.00001 0.00000 2.70927 R45 2.61590 0.00000 0.00001 -0.00000 0.00001 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55363 0.00000 -0.00001 0.00001 -0.00000 1.55363 A2 1.86984 -0.00000 0.00000 -0.00002 -0.00002 1.86982 A3 1.79679 -0.00000 -0.00001 -0.00000 -0.00002 1.79677 A4 1.79616 -0.00000 0.00000 -0.00001 -0.00001 1.79615 A5 1.90785 -0.00000 0.00001 -0.00000 0.00001 1.90786 A6 2.09487 0.00001 0.00001 0.00002 0.00002 2.09489 A7 2.28034 -0.00001 -0.00001 -0.00002 -0.00003 2.28032 A8 1.95487 0.00000 -0.00000 0.00001 0.00001 1.95487 A9 1.99789 0.00000 0.00000 0.00001 0.00001 1.99790 A10 2.15941 -0.00000 -0.00002 -0.00001 -0.00002 2.15939 A11 2.12588 0.00000 0.00001 -0.00000 0.00001 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00001 1.92606 A13 2.21203 -0.00000 0.00000 -0.00002 -0.00002 2.21201 A14 2.14510 0.00000 -0.00001 0.00002 0.00001 2.14511 A15 1.93104 0.00001 -0.00001 0.00002 0.00001 1.93105 A16 1.88966 -0.00000 -0.00000 -0.00002 -0.00002 1.88964 A17 1.90188 -0.00000 -0.00000 0.00000 -0.00000 1.90188 A18 1.96150 -0.00000 -0.00001 -0.00001 -0.00002 1.96148 A19 1.87388 -0.00000 0.00002 0.00001 0.00003 1.87391 A20 1.90509 0.00000 -0.00000 -0.00000 -0.00000 1.90509 A21 1.97114 -0.00000 -0.00001 -0.00000 -0.00001 1.97113 A22 2.00508 -0.00000 0.00001 -0.00001 -0.00000 2.00508 A23 2.00652 -0.00000 -0.00001 0.00000 -0.00001 2.00650 A24 2.12702 0.00001 -0.00001 0.00002 0.00002 2.12704 A25 2.10825 0.00000 0.00001 -0.00001 0.00000 2.10825 A26 2.03180 -0.00000 0.00003 -0.00000 0.00003 2.03182 A27 2.15132 0.00000 0.00000 -0.00000 0.00000 2.15132 A28 1.94687 -0.00000 -0.00001 -0.00001 -0.00002 1.94686 A29 2.08080 -0.00000 0.00001 -0.00001 0.00000 2.08080 A30 2.10285 0.00000 -0.00003 0.00002 -0.00001 2.10284 A31 2.10028 -0.00000 0.00001 -0.00000 0.00001 2.10029 A32 2.08291 0.00000 -0.00000 0.00000 -0.00000 2.08291 A33 2.09990 -0.00000 -0.00001 0.00000 -0.00001 2.09989 A34 2.10753 -0.00000 -0.00001 -0.00000 -0.00001 2.10752 A35 2.07241 0.00000 0.00002 -0.00000 0.00002 2.07243 A36 2.08692 0.00000 -0.00001 0.00000 -0.00001 2.08691 A37 2.03464 -0.00000 -0.00001 -0.00003 -0.00003 2.03460 A38 2.06157 0.00000 0.00002 0.00002 0.00004 2.06160 A39 2.17210 -0.00000 -0.00001 0.00000 -0.00001 2.17209 A40 2.12824 0.00001 0.00000 0.00005 0.00005 2.12830 A41 2.05350 0.00001 -0.00000 0.00002 0.00002 2.05352 A42 2.11359 -0.00000 0.00001 0.00001 0.00002 2.11361 A43 2.10857 -0.00001 -0.00001 -0.00004 -0.00005 2.10852 A44 2.18929 -0.00000 0.00001 0.00000 0.00001 2.18930 A45 2.02635 0.00000 0.00000 -0.00001 -0.00000 2.02635 A46 2.14657 -0.00000 0.00001 -0.00001 0.00001 2.14658 A47 1.92984 0.00000 -0.00002 0.00001 -0.00002 1.92983 A48 1.94072 0.00000 0.00001 0.00000 0.00001 1.94073 A49 1.98896 -0.00000 0.00001 -0.00001 -0.00000 1.98895 A50 2.19492 -0.00000 0.00001 0.00000 0.00001 2.19493 A51 2.09903 0.00000 -0.00001 0.00000 -0.00001 2.09902 A52 1.93383 -0.00000 0.00002 -0.00001 0.00001 1.93384 A53 2.10022 -0.00000 -0.00002 0.00000 -0.00002 2.10020 A54 2.24911 0.00000 0.00001 0.00000 0.00001 2.24912 A55 1.99344 -0.00000 -0.00001 0.00000 -0.00001 1.99343 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00001 -0.00000 0.00001 2.21205 A58 2.12020 0.00000 0.00001 -0.00000 0.00001 2.12021 A59 2.08865 0.00000 -0.00000 0.00000 -0.00000 2.08865 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00001 2.07432 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 0.00000 -0.00000 0.00000 -0.00000 2.07288 A64 2.09030 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09411 -0.00000 0.00000 -0.00001 -0.00000 2.09411 A67 2.09399 -0.00000 -0.00000 -0.00001 -0.00001 2.09398 A68 2.09390 0.00000 0.00000 0.00001 0.00001 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09018 0.00000 -0.00000 0.00001 0.00000 2.09018 A71 2.09368 -0.00000 0.00000 -0.00001 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00001 -0.00000 0.00000 2.10884 A74 2.07644 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00001 0.00000 -0.00000 2.09792 A76 3.14162 -0.00001 0.00001 -0.00004 -0.00003 3.14159 A77 3.14184 -0.00000 -0.00003 0.00004 0.00001 3.14185 D1 0.00924 -0.00000 0.00001 -0.00003 -0.00002 0.00923 D2 3.12527 -0.00000 0.00003 -0.00003 0.00000 3.12527 D3 -0.00791 0.00000 0.00000 0.00002 0.00002 -0.00788 D4 3.13977 0.00000 0.00009 0.00001 0.00010 3.13987 D5 -0.81287 -0.00000 -0.00009 -0.00010 -0.00019 -0.81306 D6 1.73393 0.00000 -0.00011 -0.00007 -0.00017 1.73376 D7 2.95498 -0.00000 -0.00008 -0.00008 -0.00016 2.95481 D8 -0.00821 -0.00000 0.00002 -0.00002 0.00001 -0.00820 D9 3.13397 0.00000 -0.00000 0.00001 0.00001 3.13398 D10 0.00774 -0.00000 -0.00003 0.00000 -0.00002 0.00771 D11 -3.13185 0.00000 0.00001 0.00001 0.00003 -3.13182 D12 -0.00004 -0.00000 -0.00001 -0.00002 -0.00003 -0.00006 D13 3.12640 -0.00000 0.00008 0.00001 0.00010 3.12650 D14 0.00522 0.00000 -0.00001 0.00002 0.00001 0.00523 D15 -3.13695 0.00000 0.00001 0.00000 0.00001 -3.13694 D16 -0.00512 0.00000 0.00002 0.00001 0.00003 -0.00509 D17 3.13455 0.00000 -0.00002 0.00000 -0.00002 3.13454 D18 -3.12943 0.00000 -0.00008 -0.00003 -0.00011 -3.12954 D19 0.01025 -0.00000 -0.00012 -0.00004 -0.00016 0.01009 D20 -0.87146 0.00000 0.00008 0.00008 0.00017 -0.87129 D21 -3.02812 -0.00000 0.00010 0.00009 0.00019 -3.02793 D22 1.18493 0.00000 0.00010 0.00010 0.00021 1.18514 D23 2.25129 0.00000 0.00019 0.00013 0.00032 2.25161 D24 0.09463 0.00000 0.00021 0.00014 0.00035 0.09497 D25 -1.97550 0.00000 0.00021 0.00015 0.00036 -1.97514 D26 -0.00786 0.00000 -0.00002 0.00003 0.00001 -0.00785 D27 -3.12544 0.00000 -0.00004 0.00003 -0.00001 -3.12545 D28 0.00156 -0.00000 0.00002 -0.00001 0.00001 0.00157 D29 -3.14052 -0.00000 -0.00002 -0.00001 -0.00004 -3.14055 D30 1.14986 0.00000 0.00003 0.00000 0.00004 1.14990 D31 -1.35005 -0.00000 0.00004 -0.00001 0.00003 -1.35002 D32 -2.65864 -0.00000 0.00001 -0.00001 0.00000 -2.65864 D33 -3.01867 0.00000 0.00002 -0.00001 0.00001 -3.01866 D34 0.76461 -0.00000 0.00003 -0.00003 -0.00000 0.76460 D35 -0.54399 -0.00000 -0.00000 -0.00003 -0.00003 -0.54402 D36 -0.92359 0.00000 0.00003 -0.00001 0.00001 -0.92358 D37 2.85968 -0.00000 0.00003 -0.00003 0.00000 2.85969 D38 1.55109 -0.00000 0.00001 -0.00003 -0.00002 1.55107 D39 -0.03821 -0.00000 -0.00000 0.00000 0.00000 -0.03821 D40 -2.56383 -0.00000 -0.00005 0.00003 -0.00002 -2.56385 D41 2.45032 -0.00000 -0.00001 0.00002 0.00001 2.45033 D42 -0.07530 0.00000 -0.00006 0.00005 -0.00001 -0.07531 D43 0.10052 0.00000 -0.00002 0.00000 -0.00002 0.10050 D44 2.67377 0.00000 0.00002 -0.00000 0.00002 2.67379 D45 -2.36162 0.00000 -0.00000 0.00002 0.00002 -2.36161 D46 0.21162 0.00000 0.00004 0.00002 0.00006 0.21168 D47 -2.85305 -0.00000 -0.00007 -0.00002 -0.00010 -2.85315 D48 0.30294 -0.00000 -0.00009 -0.00001 -0.00010 0.30284 D49 -0.25761 -0.00000 -0.00003 -0.00004 -0.00008 -0.25768 D50 2.89839 0.00000 -0.00005 -0.00003 -0.00008 2.89830 D51 2.32129 -0.00000 -0.00009 -0.00003 -0.00013 2.32117 D52 -0.80590 0.00000 -0.00011 -0.00002 -0.00013 -0.80603 D53 0.03119 -0.00000 0.00008 0.00004 0.00012 0.03131 D54 3.04264 -0.00000 0.00007 0.00003 0.00010 3.04274 D55 -2.52046 -0.00000 0.00002 0.00007 0.00009 -2.52037 D56 0.49100 -0.00000 0.00001 0.00005 0.00006 0.49106 D57 1.19188 0.00000 0.00007 0.00007 0.00014 1.19201 D58 -2.07985 0.00000 0.00006 0.00005 0.00011 -2.07974 D59 -0.21471 -0.00000 0.00004 -0.00000 0.00004 -0.21467 D60 -2.56657 -0.00000 0.00005 -0.00001 0.00004 -2.56653 D61 2.31333 -0.00000 -0.00002 0.00000 -0.00002 2.31332 D62 -0.03853 -0.00000 -0.00001 -0.00001 -0.00002 -0.03855 D63 3.13316 -0.00000 0.00001 0.00000 0.00001 3.13317 D64 -0.20397 -0.00000 0.00000 0.00001 0.00001 -0.20396 D65 -0.02298 -0.00000 0.00003 -0.00001 0.00002 -0.02296 D66 2.92308 -0.00000 0.00002 -0.00001 0.00001 2.92309 D67 -2.84888 -0.00000 0.00004 0.00002 0.00005 -2.84883 D68 0.46891 0.00000 0.00006 0.00004 0.00010 0.46901 D69 0.48431 0.00000 0.00005 0.00001 0.00006 0.48437 D70 -2.48108 0.00000 0.00007 0.00004 0.00011 -2.48097 D71 -0.25712 0.00000 -0.00007 0.00000 -0.00006 -0.25719 D72 2.69587 0.00000 -0.00009 -0.00002 -0.00011 2.69576 D73 2.76679 0.00000 0.00003 -0.00005 -0.00002 2.76676 D74 -0.24016 -0.00000 0.00003 -0.00003 0.00000 -0.24016 D75 -0.09196 0.00000 -0.00005 0.00009 0.00004 -0.09192 D76 3.02259 0.00000 -0.00003 0.00008 0.00006 3.02265 D77 1.24698 0.00000 -0.00008 0.00008 0.00001 1.24699 D78 -1.92166 0.00000 -0.00005 0.00008 0.00003 -1.92163 D79 -2.68855 0.00000 -0.00010 0.00010 -0.00000 -2.68855 D80 0.42600 0.00000 -0.00007 0.00009 0.00002 0.42601 D81 0.00543 -0.00000 -0.00002 -0.00001 -0.00002 0.00540 D82 -3.13564 -0.00000 0.00003 -0.00001 0.00003 -3.13561 D83 3.14027 -0.00000 -0.00012 0.00001 -0.00011 3.14016 D84 -0.00079 -0.00000 -0.00006 0.00000 -0.00006 -0.00085 D85 -3.13943 -0.00000 -0.00093 0.00003 -0.00090 -3.14033 D86 0.00216 -0.00000 -0.00093 0.00003 -0.00090 0.00126 D87 0.00161 -0.00000 -0.00098 0.00003 -0.00095 0.00066 D88 -3.13998 -0.00000 -0.00099 0.00004 -0.00095 -3.14094 D89 -3.14135 -0.00000 -0.00006 0.00000 -0.00005 -3.14140 D90 0.00056 -0.00000 -0.00011 0.00000 -0.00011 0.00045 D91 0.00024 -0.00000 -0.00005 -0.00000 -0.00005 0.00019 D92 -3.14103 -0.00000 -0.00011 0.00000 -0.00011 -3.14114 D93 -3.14156 0.00000 0.00004 -0.00000 0.00004 -3.14152 D94 -0.00001 0.00000 0.00004 -0.00000 0.00004 0.00003 D95 0.00003 0.00000 0.00004 0.00000 0.00004 0.00007 D96 3.14158 0.00000 0.00004 0.00000 0.00004 -3.14157 D97 -0.00030 0.00000 0.00003 0.00000 0.00003 -0.00027 D98 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D99 3.14097 0.00000 0.00008 -0.00000 0.00008 3.14106 D100 -0.00041 0.00000 0.00006 -0.00000 0.00005 -0.00036 D101 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14147 0.00000 0.00004 0.00000 0.00004 3.14151 D104 0.00012 0.00000 0.00002 -0.00000 0.00002 0.00014 D105 0.00019 -0.00000 -0.00002 0.00000 -0.00002 0.00016 D106 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 -3.14159 D107 3.14154 -0.00000 -0.00001 0.00000 -0.00001 3.14153 D108 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14152 -0.00000 -0.00001 0.00000 -0.00001 3.14151 D112 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002910 0.000006 NO RMS Displacement 0.000523 0.000004 NO Predicted change in Energy=-5.840926D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731319 5.276712 7.318368 2 9 0 -1.124237 7.879061 3.771018 3 9 0 3.834215 9.718425 3.960443 4 8 0 3.138885 5.677509 4.877559 5 1 0 3.376436 5.429646 3.958036 6 7 0 5.319277 7.406002 0.969894 7 7 0 4.495806 6.001504 2.519487 8 7 0 4.997315 7.112892 3.110469 9 7 0 2.016752 7.547522 8.471786 10 7 0 -0.447007 9.373820 15.438260 11 6 0 4.709211 6.227512 1.237592 12 6 0 5.478470 7.936184 2.169631 13 6 0 4.933925 7.260116 4.555251 14 6 0 3.530155 6.987412 5.059212 15 6 0 2.380708 8.044592 4.920128 16 6 0 1.044467 7.520526 4.565743 17 6 0 0.090824 8.348274 4.104929 18 6 0 0.283555 9.778802 4.193770 19 6 0 1.559070 10.217720 4.182591 20 6 0 2.589684 9.396003 4.384079 21 6 0 3.039063 7.615292 6.291233 22 6 0 2.289776 6.928082 7.362990 23 6 0 1.088626 5.482541 8.894982 24 6 0 1.332645 6.743773 9.357167 25 6 0 0.942493 7.293495 10.668649 26 6 0 0.247899 6.521926 11.607069 27 6 0 -0.111613 7.051532 12.833374 28 6 0 0.221640 8.373953 13.143144 29 6 0 0.915317 9.154985 12.214870 30 6 0 1.269692 8.614625 10.990671 31 6 0 -0.148428 8.927212 14.412951 32 1 0 4.414751 5.518128 0.477501 33 1 0 5.924916 8.892271 2.399287 34 1 0 0.837521 6.466897 4.693583 35 1 0 -0.579118 10.399033 4.430989 36 1 0 3.645996 8.420474 6.691243 37 1 0 0.578493 4.667894 9.386415 38 1 0 -0.018073 5.495341 11.384163 39 1 0 -0.649484 6.445719 13.553181 40 1 0 1.173446 10.179835 12.455241 41 1 0 1.806952 9.213242 10.266201 42 1 0 5.278487 8.256793 4.811054 43 1 0 5.595172 6.522720 5.016794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245009 0.000000 3 F 5.952028 5.292011 0.000000 4 O 2.845950 4.923970 4.201617 0.000000 5 H 3.744546 5.127442 4.313142 0.981524 0.000000 6 N 7.596739 7.041943 4.061539 4.797045 4.075489 7 N 5.585425 6.056107 4.040985 2.739838 1.910350 8 N 5.634243 6.204575 2.977258 2.938825 2.485747 9 N 2.562892 5.663299 5.326181 4.204116 5.167985 10 N 9.352221 11.782083 12.255117 11.749457 12.726774 11 C 6.837228 6.570767 4.512872 4.002222 3.132682 12 C 6.900972 6.794369 3.014459 4.231801 3.728227 13 C 4.671765 6.139988 2.757978 2.414684 2.476502 14 C 3.356500 4.910993 2.959421 1.379108 1.913859 15 C 3.719465 3.692221 2.415656 2.485905 2.958891 16 C 3.617100 2.337395 3.602754 2.807228 3.190480 17 C 4.738345 1.344630 3.988880 4.125606 4.397182 18 C 5.668151 2.402002 3.558830 5.043915 5.341969 19 C 5.854599 3.583135 2.339857 4.857193 5.126295 20 C 5.129854 4.058345 1.353617 3.791088 4.066015 21 C 2.869522 4.873820 3.238520 2.400717 3.214759 22 C 1.743814 5.046000 4.663543 2.909001 3.875546 23 C 1.714972 6.074132 7.059082 4.514561 5.441535 24 C 2.543208 6.207270 6.650641 4.946343 5.920694 25 C 3.989240 7.224373 7.696906 6.400959 7.377692 26 C 4.705747 8.070209 9.030513 7.372730 8.335978 27 C 6.079612 9.156228 10.070292 8.703371 9.673088 28 C 6.767573 9.481195 9.958931 9.170662 10.148295 29 C 6.299412 8.779886 8.773425 8.418624 9.386723 30 C 4.984031 7.641685 7.564341 7.034961 8.002526 31 C 8.197115 10.737856 11.213491 10.596730 11.574233 32 H 7.352316 6.863064 5.487294 4.584076 3.633188 33 H 7.406475 7.252504 2.736927 4.923261 4.573207 34 H 3.017435 2.587244 4.482198 2.439930 2.839543 35 H 6.317693 2.661386 4.490228 6.026256 6.369058 36 H 3.733967 5.619249 3.029417 3.327231 4.060558 37 H 2.444685 6.689063 8.096218 5.282491 6.154352 38 H 4.431575 8.053924 9.369427 7.234325 8.165437 39 H 6.775522 9.898009 11.083085 9.497806 10.455011 40 H 7.123153 9.273006 8.913708 9.030790 9.980980 41 H 4.918506 7.249780 6.642860 6.581255 7.521424 42 H 5.267817 6.497633 2.223923 3.351869 3.512577 43 H 4.666812 6.967214 3.798602 2.601367 2.690459 6 7 8 9 10 6 N 0.000000 7 N 2.247655 0.000000 8 N 2.184407 1.354973 0.000000 9 N 8.197870 6.630667 6.149502 0.000000 10 N 15.698916 14.237227 13.664804 7.611652 0.000000 11 C 1.353766 1.319043 2.091547 7.831048 15.431941 12 C 1.321289 2.197956 1.339588 7.200813 14.602554 13 C 3.608956 2.433185 1.453646 4.892008 12.323233 14 C 4.483157 2.890450 2.442520 3.774887 11.368263 15 C 4.964608 3.796172 3.315051 3.604694 10.972417 16 C 5.587239 4.290260 4.231902 4.025325 11.129728 17 C 6.168715 5.236871 5.156430 4.839406 11.392340 18 C 6.432889 5.900361 5.522695 5.126793 11.275473 19 C 5.689142 5.400631 4.755096 5.073128 11.464145 20 C 4.802858 4.316553 3.554064 4.522663 11.463721 21 C 5.793084 4.353444 3.768874 2.409258 9.945513 22 C 7.090696 5.402281 5.044686 1.299105 8.870265 23 C 9.187226 7.247423 7.169134 2.303184 7.766255 24 C 9.310109 7.570365 7.251709 1.377648 6.860321 25 C 10.641182 8.983547 8.579061 2.458611 5.385876 26 C 11.817359 10.044885 9.751841 3.743086 4.826408 27 C 13.052294 11.344917 10.983615 4.878463 3.505844 28 C 13.232946 11.694405 11.182662 5.072180 2.591212 29 C 12.202594 10.805777 10.184448 4.219927 3.506288 30 C 10.875472 9.433832 8.845788 2.835770 4.827472 31 C 14.591972 13.098976 12.550559 6.472171 1.157527 32 H 2.150508 2.099983 3.132918 8.589379 16.196524 33 H 2.149177 3.226970 2.128947 7.345566 14.520610 34 H 5.902026 4.280927 4.497493 4.102822 11.204834 35 H 7.465151 6.981902 6.605990 5.585490 11.055702 36 H 6.046723 4.896646 4.044475 2.566479 9.704219 37 H 10.040423 8.017391 8.055526 3.346250 7.734483 38 H 11.857273 9.960612 9.809413 4.102913 5.626925 39 H 13.960207 12.182519 11.890404 5.843233 3.488308 40 H 12.521792 11.278996 10.552388 4.848521 3.489116 41 H 10.100687 8.806633 8.111374 2.457349 5.644140 42 H 3.934466 3.309108 2.068709 4.954083 12.122976 43 H 4.151349 2.777915 2.083221 5.078610 12.379163 11 12 13 14 15 11 C 0.000000 12 C 2.092849 0.000000 13 C 3.481900 2.538657 0.000000 14 C 4.070921 3.611894 1.516217 0.000000 15 C 4.720675 4.144045 2.695822 1.567865 0.000000 16 C 5.116524 5.057124 3.898180 2.589665 1.478436 17 C 5.835130 5.739505 4.984226 3.819895 2.449560 18 C 6.398209 5.871927 5.300980 4.368210 2.816582 19 C 5.875216 4.961765 4.502882 3.884396 2.437527 20 C 4.942885 3.921726 3.175969 2.672378 1.468786 21 C 5.500419 4.800133 2.594279 1.467405 1.580398 22 C 6.623063 6.176975 3.871069 2.617146 2.687460 23 C 8.502895 8.397704 6.064599 4.789450 4.902351 24 C 8.808815 8.382743 6.024469 4.833304 4.741084 25 C 10.211235 9.655125 7.301115 6.185100 5.973115 26 C 11.292300 10.882290 8.498936 7.339231 7.182101 27 C 12.584972 12.072575 9.696819 8.585114 8.355675 28 C 12.903010 12.175545 9.858914 8.844135 8.508117 29 C 11.977661 11.100210 8.854914 7.920808 7.522872 30 C 10.613724 9.797185 7.528342 6.552840 6.197644 31 C 14.299479 13.510847 11.215336 10.236563 9.863530 32 H 1.080588 3.137164 4.464539 4.892176 5.500662 33 H 3.150939 1.079888 2.879960 4.054450 4.431096 34 H 5.195301 5.483388 4.174788 2.766749 2.218528 35 H 7.454247 6.919085 6.345226 5.377727 3.813558 36 H 5.973426 4.902802 2.750937 2.174996 2.208865 37 H 9.268147 9.315227 7.002110 5.728626 5.881988 38 H 11.217672 11.003512 8.618048 7.404134 7.350957 39 H 13.432683 13.013782 10.620756 9.482106 9.288061 40 H 12.407987 11.373697 9.223655 8.393264 7.924309 41 H 9.942508 8.981390 6.797618 5.919162 5.502312 42 H 4.148697 2.668314 1.085137 2.174758 2.907585 43 H 3.892870 3.180854 1.092713 2.117081 3.557839 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411879 1.446184 0.000000 19 C 2.772450 2.378362 1.348967 0.000000 20 C 2.436824 2.723961 2.345417 1.333410 0.000000 21 C 2.639073 3.742900 4.083252 3.661883 2.647661 22 C 3.118714 4.179390 4.711208 4.633637 3.880012 23 C 4.785149 5.670330 6.419298 6.697005 6.157646 24 C 4.862524 5.630502 6.080514 6.236651 5.774606 25 C 6.107979 6.702262 6.966706 7.141443 6.828587 26 C 7.156257 7.722845 8.097253 8.396484 8.118859 27 C 8.361233 8.826567 9.068457 9.362264 9.175192 28 C 8.658938 9.039199 9.059179 9.245525 9.130906 29 C 7.822870 8.191564 8.070088 8.127813 8.011422 30 C 6.521310 6.991003 6.966034 7.000258 6.782329 31 C 10.018447 10.327039 10.263696 10.451853 10.406502 32 H 5.664109 6.313818 7.002198 6.630895 5.799150 33 H 5.513075 6.102604 5.985906 4.898735 3.913684 34 H 1.081343 2.107996 3.394908 3.853624 3.427175 35 H 3.307566 2.181915 1.088652 2.160191 3.324090 36 H 3.477874 4.396985 4.403229 3.725411 2.718539 37 H 5.620811 6.455781 7.291908 7.670847 7.171002 38 H 7.191746 7.819100 8.375008 8.755049 8.427142 39 H 9.208623 9.666295 9.978907 10.339907 10.162127 40 H 8.326629 8.617100 8.318932 8.281720 8.231876 41 H 5.995156 6.454033 6.286097 6.170960 5.936786 42 H 4.304555 5.236300 5.258032 4.251385 2.951233 43 H 4.680596 5.870434 6.284323 5.535255 4.205835 21 22 23 24 25 21 C 0.000000 22 C 1.477279 0.000000 23 C 3.890031 2.424737 0.000000 24 C 3.615434 2.219642 1.365235 0.000000 25 C 4.864250 3.588325 2.539056 1.474584 0.000000 26 C 6.102800 4.727201 3.023667 2.507579 1.399433 27 C 7.283145 5.975534 4.406046 3.776853 2.419860 28 C 7.447291 6.306973 5.211412 4.269127 2.794664 29 C 6.478459 5.512619 4.953639 3.762257 2.420059 30 C 5.119967 4.128567 3.772883 2.484429 1.398622 31 C 8.822899 7.722907 6.621483 5.702801 4.228349 32 H 6.331674 7.342578 9.050876 9.478927 10.911829 33 H 5.010595 6.458377 8.786923 8.609128 9.785856 34 H 2.952639 3.073674 4.322472 4.697959 6.032884 35 H 4.929600 5.373517 6.846934 6.425184 7.132185 36 H 1.084755 2.125514 4.475272 3.907694 4.939511 37 H 4.931704 3.482985 1.079533 2.208817 2.944554 38 H 6.306996 4.852704 2.724145 2.737103 2.160556 39 H 8.228559 6.869526 5.064342 4.650184 3.402006 40 H 6.931985 6.144193 5.894677 4.629248 3.402384 41 H 4.457793 3.726084 4.039104 2.673871 2.143521 42 H 2.759977 4.148523 6.475328 6.206935 7.351204 43 H 3.058039 4.073647 6.035832 6.087433 7.361045 26 27 28 29 30 26 C 0.000000 27 C 1.383313 0.000000 28 C 2.406288 1.398503 0.000000 29 C 2.783500 2.421084 1.397460 0.000000 30 C 2.409024 2.783311 2.406134 1.384281 0.000000 31 C 3.716914 2.452467 1.433685 2.452548 3.717630 32 H 11.926339 13.247902 13.643916 12.776487 11.402037 33 H 11.073857 12.194186 12.174830 11.023192 9.775483 34 H 6.938802 8.215769 8.683966 7.987592 6.667295 35 H 8.198296 9.056732 8.980190 8.023079 7.044973 36 H 6.270319 7.329352 7.304479 6.205367 4.916258 37 H 2.911706 4.247294 5.289162 5.314847 4.316026 38 H 1.083653 2.128543 3.381994 3.867077 3.397515 39 H 2.144401 1.083715 2.155243 3.402911 3.867021 40 H 3.867342 3.403035 2.154149 1.083848 2.145720 41 H 3.386998 3.865780 3.390343 2.143763 1.082519 42 H 8.631478 9.739787 9.747264 8.640631 7.374696 43 H 8.486758 9.692573 9.916627 8.980099 7.666359 31 32 33 34 35 31 C 0.000000 32 H 15.054608 0.000000 33 H 13.461606 4.166378 0.000000 34 H 10.074292 5.609999 6.085049 0.000000 35 H 10.099075 8.024464 6.978582 4.187782 0.000000 36 H 8.618539 6.901100 4.882310 3.961645 5.184113 37 H 6.628444 9.736967 9.759588 5.032512 7.664350 38 H 4.579114 11.773093 11.295408 6.814677 8.526875 39 H 2.673587 14.052769 13.176407 8.983547 9.942235 40 H 2.673770 13.255333 11.196272 8.610580 8.216335 41 H 4.593567 10.783002 8.885324 6.287788 6.414759 42 H 11.049764 5.198655 2.576494 4.789541 6.248615 43 H 11.272014 4.796642 3.546103 4.768943 7.313743 36 37 38 39 40 36 H 0.000000 37 H 5.545753 0.000000 38 H 6.633649 2.243113 0.000000 39 H 8.332887 4.693669 2.450824 0.000000 40 H 6.514026 6.336652 4.950900 4.297927 0.000000 41 H 4.097669 4.789918 4.289911 4.949495 2.475385 42 H 2.495382 7.476902 8.881718 10.716605 8.887241 43 H 3.194454 6.906593 8.550287 10.576936 9.394501 41 42 43 41 H 0.000000 42 H 6.536435 0.000000 43 H 7.010406 1.774719 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201831 0.0637627 0.0616367 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3948917565 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000743 -0.000585 0.000388 Rot= 1.000000 0.000012 -0.000005 -0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1211 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 6 cycles NFock= 6 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 0.000003653 0.000004616 -0.000002316 2 9 -0.000000336 0.000002560 -0.000001256 3 9 -0.000002031 0.000000276 0.000001409 4 8 -0.000001847 0.000002302 0.000012063 5 1 0.000000799 -0.000000378 -0.000007448 6 7 -0.000003758 -0.000006769 0.000008156 7 7 0.000001354 -0.000001978 -0.000000669 8 7 -0.000001534 -0.000001443 0.000002131 9 7 -0.000000733 -0.000001317 -0.000003082 10 7 0.000002132 -0.000007340 -0.000013044 11 6 0.000002218 0.000005815 -0.000009402 12 6 0.000005330 0.000001902 -0.000000038 13 6 0.000001509 -0.000001176 0.000004229 14 6 0.000003296 -0.000005053 -0.000005898 15 6 -0.000002395 0.000003524 0.000013815 16 6 0.000000612 -0.000005370 -0.000001280 17 6 0.000003522 0.000005433 0.000000896 18 6 0.000000266 0.000004209 -0.000002369 19 6 -0.000002433 -0.000011794 0.000004006 20 6 0.000007907 0.000010945 -0.000005400 21 6 -0.000003536 0.000000506 -0.000008048 22 6 -0.000003932 0.000000211 0.000001552 23 6 -0.000003804 -0.000002160 0.000003972 24 6 -0.000000263 -0.000000749 -0.000002242 25 6 -0.000001466 -0.000002141 -0.000000162 26 6 -0.000003227 0.000000662 0.000004315 27 6 0.000000921 -0.000003329 -0.000007273 28 6 -0.000001003 0.000000654 -0.000000192 29 6 -0.000000632 -0.000005410 -0.000002819 30 6 0.000001339 0.000005466 0.000002331 31 6 -0.000002599 0.000008334 0.000014176 32 1 0.000000039 -0.000000046 0.000000023 33 1 0.000001699 -0.000000619 -0.000001497 34 1 -0.000000525 0.000002029 0.000000975 35 1 0.000001539 0.000002362 -0.000000058 36 1 0.000002887 -0.000002350 0.000000165 37 1 -0.000001791 -0.000000128 -0.000000321 38 1 -0.000001869 -0.000000638 -0.000001483 39 1 -0.000002183 -0.000000636 0.000000132 40 1 0.000000546 0.000000956 0.000000644 41 1 -0.000000198 -0.000000735 0.000000734 42 1 0.000000908 -0.000000955 0.000000016 43 1 -0.000000380 -0.000000243 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014176 RMS 0.000004148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014814 RMS 0.000002278 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= -7.67D-09 DEPred=-5.84D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.08D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00057 0.00198 0.00340 0.01009 0.01056 Eigenvalues --- 0.01291 0.01461 0.01526 0.01722 0.01804 Eigenvalues --- 0.01854 0.01886 0.01961 0.02093 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02323 0.02403 Eigenvalues --- 0.02438 0.02472 0.02523 0.02539 0.02612 Eigenvalues --- 0.03068 0.03569 0.04128 0.04729 0.05317 Eigenvalues --- 0.05521 0.05594 0.05826 0.06540 0.06870 Eigenvalues --- 0.08589 0.08901 0.09210 0.10363 0.12334 Eigenvalues --- 0.13122 0.15139 0.15856 0.15981 0.15988 Eigenvalues --- 0.16000 0.16001 0.16009 0.16017 0.16132 Eigenvalues --- 0.16768 0.17781 0.18046 0.20368 0.21263 Eigenvalues --- 0.22040 0.22775 0.22872 0.22981 0.23606 Eigenvalues --- 0.23964 0.24119 0.24374 0.24781 0.24998 Eigenvalues --- 0.25051 0.25675 0.25924 0.26171 0.28337 Eigenvalues --- 0.29316 0.30168 0.31169 0.31909 0.33253 Eigenvalues --- 0.33409 0.33580 0.34561 0.35006 0.35154 Eigenvalues --- 0.35281 0.35330 0.35338 0.35429 0.35475 Eigenvalues --- 0.35494 0.35600 0.35722 0.35823 0.35968 Eigenvalues --- 0.36035 0.36329 0.36424 0.40375 0.42204 Eigenvalues --- 0.42753 0.43658 0.45354 0.46031 0.46656 Eigenvalues --- 0.46938 0.47884 0.48298 0.49626 0.49864 Eigenvalues --- 0.49995 0.51493 0.51671 0.52715 0.54547 Eigenvalues --- 0.55723 0.56319 0.58517 0.60587 0.64233 Eigenvalues --- 0.65377 0.71867 1.37537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.48338092D-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: 1.60136 -0.60136 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030927 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29533 -0.00000 0.00000 -0.00001 -0.00001 3.29532 R2 3.24083 0.00000 -0.00000 0.00000 0.00000 3.24083 R3 2.54098 0.00000 0.00001 -0.00000 0.00001 2.54099 R4 2.55797 -0.00000 -0.00001 0.00000 -0.00001 2.55795 R5 1.85481 0.00001 -0.00000 0.00001 0.00001 1.85482 R6 2.60614 -0.00000 0.00002 -0.00000 0.00001 2.60615 R7 2.55825 -0.00001 0.00000 -0.00001 -0.00001 2.55824 R8 2.49687 -0.00000 0.00001 -0.00000 0.00001 2.49688 R9 2.56053 0.00000 -0.00001 0.00001 -0.00000 2.56053 R10 2.49263 0.00000 -0.00000 0.00000 0.00000 2.49263 R11 2.53145 0.00000 -0.00001 0.00000 -0.00001 2.53145 R12 2.74699 0.00000 0.00000 0.00000 0.00001 2.74700 R13 2.45495 -0.00000 0.00000 -0.00000 -0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60337 R15 2.18741 -0.00001 -0.00001 -0.00000 -0.00002 2.18739 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86524 0.00000 -0.00001 0.00000 -0.00001 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00001 -0.00000 0.00000 2.06493 R21 2.96284 0.00001 -0.00004 0.00004 0.00000 2.96284 R22 2.77299 -0.00000 0.00001 -0.00001 0.00000 2.77300 R23 2.79384 0.00000 0.00001 -0.00000 0.00000 2.79384 R24 2.77560 0.00001 0.00002 -0.00000 0.00002 2.77562 R25 2.98652 -0.00001 0.00000 -0.00003 -0.00002 2.98650 R26 2.54022 0.00000 -0.00000 0.00001 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73289 -0.00000 0.00001 -0.00001 -0.00001 2.73289 R29 2.54918 -0.00000 -0.00001 0.00000 -0.00001 2.54917 R30 2.05726 0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51978 -0.00000 -0.00001 0.00000 -0.00001 2.51977 R32 2.79165 0.00000 -0.00000 0.00000 -0.00000 2.79165 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64454 0.00000 -0.00000 0.00000 -0.00000 2.64454 R38 2.64301 0.00000 -0.00001 0.00001 -0.00000 2.64301 R39 2.61408 -0.00000 0.00001 -0.00001 -0.00000 2.61408 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00001 0.00000 -0.00000 2.64279 R42 2.04792 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64082 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70927 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00001 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55363 0.00000 -0.00000 0.00000 -0.00000 1.55363 A2 1.86982 -0.00000 -0.00001 0.00001 -0.00000 1.86982 A3 1.79677 0.00001 -0.00001 0.00001 0.00000 1.79677 A4 1.79615 0.00000 -0.00000 0.00001 0.00000 1.79616 A5 1.90786 -0.00000 0.00000 -0.00001 -0.00000 1.90786 A6 2.09489 0.00000 0.00001 0.00000 0.00002 2.09491 A7 2.28032 -0.00000 -0.00002 0.00000 -0.00002 2.28030 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00001 -0.00001 -0.00001 1.99790 A10 2.15939 0.00000 -0.00001 0.00001 -0.00000 2.15938 A11 2.12589 0.00000 0.00001 0.00000 0.00001 2.12590 A12 1.92606 -0.00000 0.00000 -0.00001 -0.00000 1.92606 A13 2.21201 -0.00000 -0.00001 -0.00000 -0.00001 2.21200 A14 2.14511 0.00000 0.00001 0.00001 0.00001 2.14512 A15 1.93105 0.00000 0.00000 -0.00000 0.00000 1.93105 A16 1.88964 -0.00000 -0.00001 0.00000 -0.00001 1.88964 A17 1.90188 -0.00000 -0.00000 0.00000 0.00000 1.90189 A18 1.96148 -0.00000 -0.00001 0.00001 0.00000 1.96148 A19 1.87391 -0.00000 0.00002 -0.00001 0.00001 1.87392 A20 1.90509 0.00000 -0.00000 0.00000 -0.00000 1.90509 A21 1.97113 -0.00000 -0.00001 -0.00000 -0.00001 1.97112 A22 2.00508 -0.00000 -0.00000 0.00001 0.00001 2.00509 A23 2.00650 -0.00000 -0.00001 -0.00001 -0.00001 2.00649 A24 2.12704 0.00001 0.00001 0.00001 0.00002 2.12706 A25 2.10825 0.00000 0.00000 0.00000 0.00001 2.10826 A26 2.03182 -0.00000 0.00002 -0.00002 -0.00001 2.03182 A27 2.15132 0.00000 0.00000 -0.00002 -0.00001 2.15131 A28 1.94686 -0.00000 -0.00001 0.00001 0.00000 1.94686 A29 2.08080 -0.00000 0.00000 0.00000 0.00000 2.08080 A30 2.10284 0.00000 -0.00001 0.00002 0.00001 2.10285 A31 2.10029 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08291 0.00000 -0.00000 0.00000 0.00000 2.08291 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00001 2.09989 A34 2.10752 0.00000 -0.00001 -0.00000 -0.00001 2.10751 A35 2.07243 -0.00000 0.00001 -0.00001 0.00000 2.07243 A36 2.08691 0.00000 -0.00001 0.00001 0.00000 2.08692 A37 2.03460 -0.00000 -0.00002 0.00001 -0.00001 2.03459 A38 2.06160 0.00000 0.00002 -0.00000 0.00002 2.06162 A39 2.17209 0.00000 -0.00001 -0.00000 -0.00001 2.17208 A40 2.12830 0.00001 0.00003 0.00000 0.00003 2.12833 A41 2.05352 0.00000 0.00001 -0.00001 0.00001 2.05352 A42 2.11361 0.00000 0.00001 -0.00000 0.00001 2.11363 A43 2.10852 -0.00001 -0.00003 0.00001 -0.00002 2.10850 A44 2.18930 -0.00000 0.00001 -0.00001 -0.00000 2.18930 A45 2.02635 0.00000 -0.00000 -0.00001 -0.00001 2.02634 A46 2.14658 -0.00000 0.00000 -0.00001 -0.00001 2.14657 A47 1.92983 0.00000 -0.00001 0.00001 -0.00000 1.92983 A48 1.94073 0.00000 0.00000 0.00001 0.00001 1.94074 A49 1.98895 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19493 -0.00000 0.00001 -0.00001 -0.00001 2.19492 A51 2.09902 0.00000 -0.00000 0.00001 0.00000 2.09903 A52 1.93384 -0.00000 0.00000 -0.00000 -0.00000 1.93384 A53 2.10020 0.00000 -0.00001 0.00000 -0.00001 2.10020 A54 2.24912 0.00000 0.00001 0.00000 0.00001 2.24913 A55 1.99343 0.00000 -0.00000 0.00000 -0.00000 1.99343 A56 2.07771 0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21205 -0.00000 0.00001 -0.00000 0.00000 2.21205 A58 2.12021 -0.00000 0.00000 -0.00000 -0.00000 2.12021 A59 2.08865 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07432 0.00000 -0.00000 0.00000 -0.00000 2.07432 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 0.00000 -0.00000 0.00000 0.00000 2.07288 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00001 2.09397 A68 2.09391 0.00000 0.00000 0.00000 0.00001 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09018 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10884 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14159 -0.00000 -0.00002 -0.00002 -0.00004 3.14155 A77 3.14185 -0.00000 0.00001 -0.00003 -0.00002 3.14183 D1 0.00923 0.00000 -0.00001 0.00001 -0.00000 0.00922 D2 3.12527 -0.00000 0.00000 -0.00001 -0.00001 3.12527 D3 -0.00788 -0.00000 0.00001 0.00000 0.00002 -0.00787 D4 3.13987 0.00000 0.00006 -0.00000 0.00006 3.13993 D5 -0.81306 -0.00000 -0.00011 -0.00001 -0.00013 -0.81319 D6 1.73376 0.00000 -0.00010 0.00001 -0.00009 1.73366 D7 2.95481 -0.00000 -0.00010 -0.00001 -0.00011 2.95470 D8 -0.00820 -0.00000 0.00000 0.00000 0.00001 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00771 -0.00000 -0.00001 -0.00000 -0.00002 0.00770 D11 -3.13182 0.00000 0.00002 -0.00000 0.00002 -3.13180 D12 -0.00006 -0.00000 -0.00002 -0.00000 -0.00002 -0.00008 D13 3.12650 -0.00000 0.00006 -0.00002 0.00003 3.12654 D14 0.00523 0.00000 0.00001 -0.00000 0.00001 0.00524 D15 -3.13694 0.00000 0.00001 0.00000 0.00001 -3.13693 D16 -0.00509 0.00000 0.00002 0.00000 0.00002 -0.00507 D17 3.13454 0.00000 -0.00001 0.00000 -0.00001 3.13453 D18 -3.12954 0.00000 -0.00007 0.00003 -0.00004 -3.12957 D19 0.01009 0.00000 -0.00009 0.00003 -0.00007 0.01002 D20 -0.87129 0.00000 0.00010 0.00004 0.00014 -0.87116 D21 -3.02793 -0.00000 0.00012 0.00002 0.00014 -3.02779 D22 1.18514 0.00000 0.00013 0.00002 0.00014 1.18529 D23 2.25161 0.00000 0.00019 0.00001 0.00020 2.25180 D24 0.09497 0.00000 0.00021 -0.00001 0.00020 0.09518 D25 -1.97514 0.00000 0.00022 -0.00001 0.00021 -1.97493 D26 -0.00785 -0.00000 0.00000 -0.00001 -0.00001 -0.00786 D27 -3.12545 0.00000 -0.00001 0.00000 -0.00000 -3.12545 D28 0.00157 0.00000 0.00001 0.00002 0.00002 0.00159 D29 -3.14055 0.00000 -0.00002 0.00001 -0.00001 -3.14057 D30 1.14990 0.00000 0.00002 0.00002 0.00004 1.14993 D31 -1.35002 -0.00000 0.00002 -0.00001 0.00001 -1.35002 D32 -2.65864 0.00000 0.00000 0.00001 0.00001 -2.65863 D33 -3.01866 0.00000 0.00000 0.00002 0.00003 -3.01864 D34 0.76460 -0.00000 -0.00000 -0.00000 -0.00000 0.76460 D35 -0.54402 0.00000 -0.00002 0.00002 -0.00000 -0.54402 D36 -0.92358 0.00000 0.00001 0.00002 0.00003 -0.92355 D37 2.85969 -0.00000 0.00000 -0.00000 0.00000 2.85969 D38 1.55107 -0.00000 -0.00001 0.00002 0.00000 1.55107 D39 -0.03821 -0.00000 0.00000 -0.00003 -0.00003 -0.03824 D40 -2.56385 -0.00000 -0.00001 0.00001 0.00000 -2.56385 D41 2.45033 0.00000 0.00000 -0.00001 -0.00000 2.45033 D42 -0.07531 0.00000 -0.00001 0.00004 0.00003 -0.07528 D43 0.10050 0.00000 -0.00001 -0.00000 -0.00001 0.10049 D44 2.67379 -0.00000 0.00001 -0.00002 -0.00001 2.67378 D45 -2.36161 0.00000 0.00001 0.00000 0.00001 -2.36159 D46 0.21168 0.00000 0.00003 -0.00002 0.00001 0.21169 D47 -2.85315 -0.00000 -0.00006 0.00010 0.00004 -2.85311 D48 0.30284 -0.00000 -0.00006 0.00011 0.00005 0.30289 D49 -0.25768 -0.00000 -0.00005 0.00005 0.00000 -0.25768 D50 2.89830 0.00000 -0.00005 0.00006 0.00001 2.89832 D51 2.32117 0.00000 -0.00008 0.00011 0.00003 2.32120 D52 -0.80603 0.00000 -0.00008 0.00012 0.00004 -0.80598 D53 0.03131 -0.00000 0.00007 -0.00010 -0.00003 0.03128 D54 3.04274 -0.00000 0.00006 -0.00011 -0.00005 3.04269 D55 -2.52037 -0.00000 0.00005 -0.00005 0.00000 -2.52037 D56 0.49106 -0.00000 0.00004 -0.00006 -0.00002 0.49104 D57 1.19201 0.00000 0.00008 -0.00011 -0.00002 1.19199 D58 -2.07974 -0.00000 0.00007 -0.00011 -0.00004 -2.07979 D59 -0.21467 0.00000 0.00002 -0.00003 -0.00001 -0.21468 D60 -2.56653 -0.00000 0.00002 -0.00004 -0.00002 -2.56655 D61 2.31332 0.00000 -0.00001 0.00003 0.00002 2.31334 D62 -0.03855 -0.00000 -0.00001 0.00002 0.00001 -0.03853 D63 3.13317 -0.00000 0.00001 -0.00000 0.00000 3.13317 D64 -0.20396 -0.00000 0.00001 -0.00001 -0.00001 -0.20397 D65 -0.02296 -0.00000 0.00001 -0.00002 -0.00001 -0.02297 D66 2.92309 -0.00000 0.00001 -0.00002 -0.00002 2.92308 D67 -2.84883 -0.00000 0.00003 -0.00004 -0.00001 -2.84883 D68 0.46901 0.00000 0.00006 -0.00003 0.00003 0.46904 D69 0.48437 -0.00000 0.00004 -0.00003 0.00001 0.48438 D70 -2.48097 0.00000 0.00007 -0.00002 0.00004 -2.48093 D71 -0.25719 0.00000 -0.00004 0.00003 -0.00001 -0.25720 D72 2.69576 0.00000 -0.00007 0.00002 -0.00005 2.69571 D73 2.76676 -0.00000 -0.00001 0.00001 -0.00000 2.76676 D74 -0.24016 -0.00000 0.00000 0.00002 0.00002 -0.24014 D75 -0.09192 0.00000 0.00002 0.00011 0.00013 -0.09179 D76 3.02265 0.00000 0.00003 0.00009 0.00012 3.02277 D77 1.24699 0.00000 0.00000 0.00013 0.00013 1.24712 D78 -1.92163 0.00000 0.00002 0.00011 0.00012 -1.92151 D79 -2.68855 0.00000 -0.00000 0.00013 0.00013 -2.68842 D80 0.42601 0.00000 0.00001 0.00012 0.00013 0.42614 D81 0.00540 0.00000 -0.00001 -0.00001 -0.00003 0.00538 D82 -3.13561 0.00000 0.00002 -0.00000 0.00001 -3.13560 D83 3.14016 -0.00000 -0.00007 -0.00001 -0.00007 3.14009 D84 -0.00085 -0.00000 -0.00004 0.00000 -0.00003 -0.00089 D85 -3.14033 -0.00000 -0.00054 -0.00003 -0.00057 -3.14090 D86 0.00126 -0.00000 -0.00054 -0.00003 -0.00057 0.00068 D87 0.00066 -0.00000 -0.00057 -0.00004 -0.00061 0.00005 D88 -3.14094 -0.00000 -0.00057 -0.00004 -0.00061 -3.14155 D89 -3.14140 -0.00000 -0.00003 -0.00001 -0.00004 -3.14144 D90 0.00045 -0.00000 -0.00007 -0.00001 -0.00007 0.00038 D91 0.00019 -0.00000 -0.00003 -0.00000 -0.00003 0.00016 D92 -3.14114 -0.00000 -0.00007 -0.00000 -0.00007 -3.14121 D93 -3.14152 0.00000 0.00002 0.00000 0.00003 -3.14149 D94 0.00003 0.00000 0.00002 0.00000 0.00003 0.00006 D95 0.00007 0.00000 0.00002 0.00000 0.00002 0.00010 D96 -3.14157 0.00000 0.00002 -0.00000 0.00002 -3.14154 D97 -0.00027 0.00000 0.00002 0.00000 0.00002 -0.00026 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14150 D99 3.14106 0.00000 0.00005 0.00000 0.00005 3.14111 D100 -0.00036 0.00000 0.00003 0.00000 0.00003 -0.00032 D101 0.00010 0.00000 0.00001 0.00000 0.00001 0.00010 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14151 0.00000 0.00002 0.00000 0.00002 3.14154 D104 0.00014 0.00000 0.00001 0.00000 0.00002 0.00016 D105 0.00016 -0.00000 -0.00001 -0.00000 -0.00001 0.00015 D106 -3.14159 -0.00000 -0.00001 0.00000 -0.00001 3.14159 D107 3.14153 -0.00000 -0.00001 -0.00000 -0.00001 3.14152 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14151 -0.00000 -0.00001 -0.00000 -0.00001 3.14150 D112 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001707 0.000006 NO RMS Displacement 0.000309 0.000004 NO Predicted change in Energy=-2.782441D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731706 5.276624 7.318510 2 9 0 -1.124292 7.878785 3.771181 3 9 0 3.834066 9.718455 3.960380 4 8 0 3.138992 5.677511 4.877613 5 1 0 3.376421 5.429669 3.958049 6 7 0 5.319297 7.406053 0.969837 7 7 0 4.495648 6.001647 2.519410 8 7 0 4.997275 7.112974 3.110406 9 7 0 2.016776 7.547552 8.471781 10 7 0 -0.447186 9.373853 15.438183 11 6 0 4.709090 6.227635 1.237517 12 6 0 5.478549 7.936207 2.169582 13 6 0 4.933934 7.260199 4.555193 14 6 0 3.530199 6.987448 5.059209 15 6 0 2.380686 8.044563 4.920173 16 6 0 1.044459 7.520413 4.565847 17 6 0 0.090755 8.348089 4.105029 18 6 0 0.283403 9.778628 4.193813 19 6 0 1.558894 10.217603 4.182575 20 6 0 2.589575 9.395977 4.384068 21 6 0 3.039121 7.615318 6.291242 22 6 0 2.289912 6.928078 7.363034 23 6 0 1.088958 5.482461 8.895103 24 6 0 1.332762 6.743767 9.357198 25 6 0 0.942519 7.293517 10.668640 26 6 0 0.247427 6.522123 11.606835 27 6 0 -0.112127 7.051739 12.833122 28 6 0 0.221567 8.373999 13.143100 29 6 0 0.915720 9.154863 12.215040 30 6 0 1.270141 8.614493 10.990858 31 6 0 -0.148541 8.927271 14.412892 32 1 0 4.414553 5.518297 0.477413 33 1 0 5.925100 8.892247 2.399234 34 1 0 0.837568 6.466780 4.693743 35 1 0 -0.579280 10.398830 4.431072 36 1 0 3.646034 8.420537 6.691209 37 1 0 0.578988 4.667749 9.386598 38 1 0 -0.018935 5.495678 11.383747 39 1 0 -0.650388 6.446061 13.552754 40 1 0 1.174186 10.179592 12.455568 41 1 0 1.807769 9.212982 10.266554 42 1 0 5.278468 8.256893 4.810972 43 1 0 5.595232 6.522833 5.016715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245142 0.000000 3 F 5.952043 5.292022 0.000000 4 O 2.845900 4.923961 4.201627 0.000000 5 H 3.744490 5.127329 4.313134 0.981526 0.000000 6 N 7.596771 7.042077 4.061584 4.797114 4.075571 7 N 5.585373 6.055931 4.040883 2.739835 1.910370 8 N 5.634205 6.204568 2.977254 2.938841 2.485796 9 N 2.562892 5.663185 5.326171 4.204101 5.167962 10 N 9.352216 11.781878 12.255115 11.749437 12.726745 11 C 6.837230 6.570699 4.512812 4.002266 3.132739 12 C 6.900991 6.794551 3.014579 4.231863 3.728310 13 C 4.671698 6.139986 2.757994 2.414679 2.476544 14 C 3.356477 4.910986 2.959419 1.379113 1.913864 15 C 3.719500 3.692226 2.415664 2.485916 2.958858 16 C 3.617189 2.337393 3.602761 2.807233 3.190403 17 C 4.738468 1.344634 3.988885 4.125606 4.397087 18 C 5.668277 2.402006 3.558837 5.043921 5.341890 19 C 5.854677 3.583128 2.339856 4.857183 5.126220 20 C 5.129909 4.058363 1.353610 3.791100 4.065983 21 C 2.869513 4.873821 3.238525 2.400712 3.214750 22 C 1.743811 5.045993 4.663547 2.908982 3.875520 23 C 1.714974 6.074160 7.059090 4.514522 5.441486 24 C 2.543210 6.207171 6.650634 4.946318 5.920659 25 C 3.989241 7.224209 7.696891 6.400936 7.377658 26 C 4.705750 8.069673 9.030437 7.372717 8.335945 27 C 6.079613 9.155723 10.070222 8.703357 9.673055 28 C 6.767577 9.481005 9.958919 9.170643 10.148268 29 C 6.299411 8.780022 8.773471 8.418596 9.386694 30 C 4.984029 7.641879 7.564394 7.034930 8.002494 31 C 8.197121 10.737664 11.213480 10.596715 11.574208 32 H 7.352326 6.862916 5.487199 4.584121 3.633236 33 H 7.406522 7.252811 2.737191 4.923341 4.573305 34 H 3.017509 2.587233 4.482210 2.439940 2.839475 35 H 6.317828 2.661414 4.490221 6.026259 6.368978 36 H 3.733946 5.619259 3.029418 3.327224 4.060560 37 H 2.444683 6.689157 8.096234 5.282442 6.154291 38 H 4.431578 8.053085 9.369303 7.234318 8.165402 39 H 6.775525 9.897295 11.082983 9.497797 10.454979 40 H 7.123152 9.273365 8.913800 9.030759 9.980953 41 H 4.918503 7.250306 6.642983 6.581216 7.521394 42 H 5.267758 6.497651 2.223953 3.351867 3.512614 43 H 4.666705 6.967207 3.798624 2.601352 2.690521 6 7 8 9 10 6 N 0.000000 7 N 2.247650 0.000000 8 N 2.184406 1.354973 0.000000 9 N 8.197916 6.630637 6.149518 0.000000 10 N 15.698969 14.237207 13.664839 7.611652 0.000000 11 C 1.353763 1.319044 2.091552 7.831047 15.431940 12 C 1.321292 2.197953 1.339585 7.200877 14.602635 13 C 3.608955 2.433199 1.453649 4.892039 12.323289 14 C 4.483198 2.890410 2.442519 3.774892 11.368273 15 C 4.964705 3.796081 3.315065 3.604631 10.972347 16 C 5.587362 4.290135 4.231910 4.025227 11.129597 17 C 6.168834 5.236703 5.156425 4.839311 11.392189 18 C 6.432990 5.900188 5.522687 5.126723 11.275348 19 C 5.689212 5.400456 4.755074 5.073078 11.464074 20 C 4.802932 4.316427 3.554059 4.522628 11.463676 21 C 5.793130 4.353403 3.768877 2.409259 9.945517 22 C 7.090741 5.402244 5.044685 1.299104 8.870262 23 C 9.187264 7.247382 7.169116 2.303182 7.766246 24 C 9.310151 7.570332 7.251716 1.377646 6.860317 25 C 10.641224 8.983519 8.579076 2.458608 5.385872 26 C 11.817399 10.044877 9.751895 3.743082 4.826394 27 C 13.052335 11.344908 10.983667 4.878459 3.505827 28 C 13.232993 11.694383 11.182688 5.072180 2.591205 29 C 12.202640 10.805734 10.184437 4.219925 3.506297 30 C 10.875516 9.433784 8.845767 2.835767 4.827478 31 C 14.592021 13.098956 12.550588 6.472173 1.157518 32 H 2.150504 2.099990 3.132924 8.589362 16.196496 33 H 2.149173 3.226971 2.128953 7.345681 14.520750 34 H 5.902170 4.280843 4.497519 4.102703 11.204672 35 H 7.465258 6.981730 6.605980 5.585393 11.055520 36 H 6.046742 4.896609 4.044468 2.566519 9.704268 37 H 10.040454 8.017343 8.055493 3.346250 7.734476 38 H 11.857310 9.960619 9.809494 4.102909 5.626908 39 H 13.960248 12.182523 11.890479 5.843230 3.488280 40 H 12.521840 11.278943 10.552355 4.848521 3.489134 41 H 10.100732 8.806566 8.111316 2.457347 5.644151 42 H 3.934453 3.309108 2.068706 4.954122 12.123050 43 H 4.151317 2.777994 2.083226 5.078670 12.379263 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481913 2.538648 0.000000 14 C 4.070924 3.611946 1.516212 0.000000 15 C 4.720662 4.144183 2.695833 1.567866 0.000000 16 C 5.116500 5.057284 3.898184 2.589664 1.478439 17 C 5.835063 5.739680 4.984228 3.819892 2.449565 18 C 6.398120 5.872101 5.300992 4.368212 2.816589 19 C 5.875112 4.961916 4.502886 3.884384 2.437519 20 C 4.942825 3.921868 3.175980 2.672378 1.468797 21 C 5.500418 4.800194 2.594281 1.467408 1.580385 22 C 6.623066 6.177028 3.871063 2.617145 2.687443 23 C 8.502897 8.397738 6.064570 4.789439 4.902345 24 C 8.808814 8.382797 6.024483 4.833303 4.741034 25 C 10.211232 9.655186 7.301147 6.185102 5.973045 26 C 11.292294 10.882372 8.499044 7.339245 7.181926 27 C 12.584965 12.072657 9.696922 8.585127 8.355512 28 C 12.903009 12.175616 9.858960 8.844143 8.508046 29 C 11.977660 11.100260 8.854889 7.920803 7.522897 30 C 10.613723 9.797228 7.528298 6.552831 6.197688 31 C 14.299479 13.510921 11.215387 10.236573 9.863461 32 H 1.080589 3.137167 4.464558 4.892172 5.500615 33 H 3.150940 1.079889 2.879957 4.054538 4.431318 34 H 5.195322 5.483549 4.174797 2.766753 2.218532 35 H 7.454161 6.919259 6.345229 5.377722 3.813553 36 H 5.973413 4.902836 2.750934 2.174992 2.208853 37 H 9.268145 9.315248 7.002059 5.728608 5.882001 38 H 11.217663 11.003607 8.618214 7.404155 7.350699 39 H 13.432675 13.013877 10.620902 9.482126 9.287845 40 H 12.407988 11.373734 9.223583 8.393254 7.924403 41 H 9.942508 8.981411 6.797494 5.919140 5.502474 42 H 4.148694 2.668298 1.085138 2.174755 2.907603 43 H 3.892907 3.180787 1.092715 2.117082 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411877 1.446181 0.000000 19 C 2.772432 2.378346 1.348963 0.000000 20 C 2.436836 2.723974 2.345431 1.333406 0.000000 21 C 2.639066 3.742905 4.083271 3.661890 2.647669 22 C 3.118696 4.179392 4.711229 4.633647 3.880021 23 C 4.785152 5.670365 6.419353 6.697039 6.157670 24 C 4.862442 5.630428 6.080467 6.236618 5.774584 25 C 6.107861 6.702136 6.966606 7.141376 6.828542 26 C 7.155931 7.722421 8.096852 8.396199 8.118685 27 C 8.360932 8.826171 9.068078 9.361997 9.175029 28 C 8.658812 9.039055 9.059059 9.245450 9.130857 29 C 7.822925 8.191687 8.070254 8.127952 8.011495 30 C 6.521404 6.991177 6.966253 7.000433 6.782425 31 C 10.018322 10.326895 10.263574 10.451779 10.406453 32 H 5.664035 6.313679 7.002032 6.630724 5.799044 33 H 5.513329 6.102902 5.986228 4.899043 3.913954 34 H 1.081344 2.107994 3.394903 3.853606 3.427189 35 H 3.307564 2.181923 1.088652 2.160181 3.324088 36 H 3.477870 4.396998 4.403259 3.725433 2.718546 37 H 5.620854 6.455869 7.292014 7.670917 7.171047 38 H 7.191253 7.818441 8.374379 8.754600 8.426872 39 H 9.208215 9.665739 9.978363 10.339522 10.161897 40 H 8.326809 8.617408 8.319306 8.282020 8.232040 41 H 5.995456 6.454500 6.286639 6.171386 5.937032 42 H 4.304570 5.236319 5.258064 4.251412 2.951255 43 H 4.680597 5.870434 6.284338 5.535264 4.205850 21 22 23 24 25 21 C 0.000000 22 C 1.477278 0.000000 23 C 3.890026 2.424733 0.000000 24 C 3.615432 2.219639 1.365235 0.000000 25 C 4.864248 3.588321 2.539056 1.474583 0.000000 26 C 6.102799 4.727196 3.023667 2.507577 1.399432 27 C 7.283144 5.975529 4.406046 3.776850 2.419859 28 C 7.447292 6.306972 5.211414 4.269129 2.794667 29 C 6.478458 5.512616 4.953638 3.762255 2.420057 30 C 5.119963 4.128563 3.772882 2.484427 1.398620 31 C 8.822902 7.722908 6.621489 5.702805 4.228354 32 H 6.331661 7.342572 9.050877 9.478914 10.911808 33 H 5.010704 6.458473 8.786992 8.609228 9.785967 34 H 2.952622 3.073632 4.322442 4.697846 6.032737 35 H 4.929604 5.373526 6.846990 6.425115 7.132047 36 H 1.084756 2.125524 4.475274 3.907721 4.939548 37 H 4.931698 3.482981 1.079534 2.208821 2.944562 38 H 6.306995 4.852698 2.724143 2.737100 2.160555 39 H 8.228559 6.869522 5.064342 4.650183 3.402006 40 H 6.931984 6.144192 5.894677 4.629248 3.402383 41 H 4.457787 3.726081 4.039103 2.673870 2.143520 42 H 2.759981 4.148523 6.475306 6.206957 7.351247 43 H 3.058047 4.073645 6.035791 6.087468 7.361112 26 27 28 29 30 26 C 0.000000 27 C 1.383312 0.000000 28 C 2.406288 1.398503 0.000000 29 C 2.783495 2.421079 1.397459 0.000000 30 C 2.409022 2.783308 2.406136 1.384282 0.000000 31 C 3.716918 2.452472 1.433688 2.452549 3.717634 32 H 11.926301 13.247862 13.643893 12.776476 11.402030 33 H 11.073996 12.194327 12.174955 11.023290 9.775571 34 H 6.938456 8.215449 8.683811 7.987604 6.667342 35 H 8.197796 9.056252 8.980018 8.023256 7.045211 36 H 6.270397 7.329426 7.304522 6.205365 4.916245 37 H 2.911715 4.247302 5.289172 5.314853 4.316032 38 H 1.083655 2.128544 3.381996 3.867074 3.397513 39 H 2.144401 1.083716 2.155241 3.402907 3.867020 40 H 3.867339 3.403030 2.154147 1.083849 2.145721 41 H 3.386996 3.865779 3.390346 2.143765 1.082519 42 H 8.631602 9.739908 9.747324 8.640610 7.374656 43 H 8.486973 9.692777 9.916715 8.980051 7.666280 31 32 33 34 35 31 C 0.000000 32 H 15.054584 0.000000 33 H 13.461735 4.166376 0.000000 34 H 10.074139 5.609980 6.085281 0.000000 35 H 10.098898 8.024300 6.978905 4.187776 0.000000 36 H 8.618582 6.901079 4.882387 3.961631 5.184124 37 H 6.628457 9.736970 9.759640 5.032521 7.664470 38 H 4.579121 11.773040 11.295562 6.814161 8.526111 39 H 2.673591 14.052719 13.176565 8.983124 9.941555 40 H 2.673767 13.255333 11.196352 8.610703 8.216765 41 H 4.593571 10.783011 8.885382 6.288016 6.415379 42 H 11.049828 5.198653 2.576488 4.789556 6.248634 43 H 11.272107 4.796703 3.546004 4.768944 7.313749 36 37 38 39 40 36 H 0.000000 37 H 5.545748 0.000000 38 H 6.633756 2.243119 0.000000 39 H 8.332982 4.693678 2.450827 0.000000 40 H 6.513996 6.336659 4.950898 4.297923 0.000000 41 H 4.097595 4.789924 4.289909 4.949494 2.475387 42 H 2.495378 7.476859 8.881901 10.716771 8.887168 43 H 3.194462 6.906514 8.550616 10.577222 9.394364 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010179 1.774721 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201862 0.0637628 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3953858671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000576 -0.000392 0.000260 Rot= 1.000000 0.000008 -0.000002 -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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 60. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 60. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1162 218. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 5 cycles NFock= 5 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 0.000002496 0.000003859 -0.000000799 2 9 0.000001904 0.000004068 -0.000000804 3 9 0.000001484 0.000000123 0.000000053 4 8 -0.000001931 0.000004256 0.000007683 5 1 0.000001271 0.000001254 -0.000004672 6 7 -0.000001445 -0.000004102 0.000008819 7 7 -0.000000229 -0.000003683 0.000000435 8 7 0.000000229 -0.000002141 0.000002153 9 7 -0.000000363 -0.000000080 -0.000003206 10 7 -0.000001975 0.000002065 0.000006026 11 6 0.000002622 0.000006589 -0.000006872 12 6 0.000002122 0.000003174 -0.000005937 13 6 0.000003175 -0.000000433 0.000002014 14 6 0.000000366 -0.000009947 -0.000002477 15 6 -0.000000325 0.000004922 0.000010756 16 6 0.000000587 -0.000004187 -0.000001364 17 6 0.000000234 0.000001092 0.000000348 18 6 0.000001381 0.000006466 -0.000000671 19 6 -0.000001041 -0.000008617 0.000003758 20 6 0.000002639 0.000005031 -0.000004064 21 6 -0.000001102 0.000002941 -0.000008452 22 6 -0.000002956 0.000000581 0.000000808 23 6 -0.000004728 -0.000003199 0.000003156 24 6 -0.000000001 -0.000002033 -0.000001179 25 6 -0.000001318 -0.000002975 -0.000000480 26 6 -0.000003645 -0.000000840 0.000004163 27 6 -0.000000434 -0.000004366 -0.000005030 28 6 0.000000693 0.000002466 -0.000000273 29 6 0.000000085 -0.000003843 -0.000002998 30 6 0.000001217 0.000007126 0.000002819 31 6 0.000000323 -0.000003255 -0.000006300 32 1 -0.000000031 -0.000000315 0.000001179 33 1 0.000001996 -0.000001326 -0.000000072 34 1 -0.000000062 0.000002008 0.000000791 35 1 0.000000852 0.000001150 -0.000000833 36 1 0.000001990 -0.000002913 0.000000972 37 1 -0.000001771 0.000000781 -0.000000120 38 1 -0.000001592 0.000000309 -0.000001060 39 1 -0.000001829 -0.000000504 -0.000000380 40 1 0.000000524 0.000000494 0.000000321 41 1 -0.000000420 -0.000001033 0.000001014 42 1 0.000000784 -0.000001221 0.000000010 43 1 -0.000001776 0.000000258 0.000000764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010756 RMS 0.000003236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006766 RMS 0.000001678 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= -3.82D-09 DEPred=-2.78D-09 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.34D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00062 0.00191 0.00299 0.00930 0.01053 Eigenvalues --- 0.01298 0.01461 0.01526 0.01680 0.01805 Eigenvalues --- 0.01855 0.01887 0.01965 0.02091 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02205 0.02209 Eigenvalues --- 0.02228 0.02235 0.02239 0.02304 0.02405 Eigenvalues --- 0.02444 0.02459 0.02531 0.02540 0.02606 Eigenvalues --- 0.03026 0.03567 0.04230 0.04853 0.05341 Eigenvalues --- 0.05542 0.05585 0.05854 0.06595 0.06948 Eigenvalues --- 0.08569 0.08826 0.09310 0.10013 0.12308 Eigenvalues --- 0.13157 0.15418 0.15857 0.15919 0.15988 Eigenvalues --- 0.16000 0.16001 0.16009 0.16065 0.16141 Eigenvalues --- 0.16692 0.17715 0.18089 0.20379 0.21220 Eigenvalues --- 0.22035 0.22482 0.22841 0.22935 0.23632 Eigenvalues --- 0.23957 0.24126 0.24392 0.24753 0.25004 Eigenvalues --- 0.25054 0.25739 0.25977 0.26218 0.28202 Eigenvalues --- 0.29487 0.30191 0.31181 0.31942 0.33060 Eigenvalues --- 0.33306 0.33502 0.34621 0.35001 0.35068 Eigenvalues --- 0.35301 0.35324 0.35375 0.35424 0.35476 Eigenvalues --- 0.35510 0.35625 0.35755 0.35851 0.35965 Eigenvalues --- 0.35999 0.36260 0.36448 0.40422 0.42213 Eigenvalues --- 0.42749 0.43126 0.45023 0.46037 0.46741 Eigenvalues --- 0.46924 0.47751 0.48241 0.49622 0.50018 Eigenvalues --- 0.50222 0.51545 0.51953 0.52906 0.54383 Eigenvalues --- 0.55755 0.56331 0.58119 0.59819 0.61675 Eigenvalues --- 0.65002 0.66756 1.53944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.54151125D-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: 1.33365 -0.33365 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00012765 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 3.29532 -0.00000 -0.00000 -0.00000 -0.00001 3.29532 R2 3.24083 0.00000 0.00000 0.00001 0.00001 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00001 2.55795 R5 1.85482 0.00000 0.00000 0.00001 0.00001 1.85482 R6 2.60615 -0.00001 0.00000 -0.00001 -0.00000 2.60614 R7 2.55824 -0.00001 -0.00000 -0.00001 -0.00001 2.55823 R8 2.49688 -0.00000 0.00000 -0.00000 -0.00000 2.49688 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49263 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53145 0.00000 -0.00000 0.00000 0.00000 2.53145 R12 2.74700 0.00000 0.00000 0.00000 0.00001 2.74701 R13 2.45495 -0.00000 -0.00000 -0.00000 -0.00000 2.45495 R14 2.60337 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18739 0.00001 -0.00001 -0.00000 -0.00001 2.18739 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 -0.00000 2.86522 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96284 0.00000 0.00000 0.00001 0.00001 2.96285 R22 2.77300 -0.00000 0.00000 0.00000 0.00001 2.77300 R23 2.79384 0.00000 0.00000 0.00001 0.00001 2.79385 R24 2.77562 0.00000 0.00001 0.00001 0.00002 2.77564 R25 2.98650 -0.00000 -0.00001 -0.00003 -0.00004 2.98645 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73289 -0.00000 -0.00000 0.00000 -0.00000 2.73289 R29 2.54917 -0.00000 -0.00000 -0.00001 -0.00001 2.54916 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51977 -0.00000 -0.00000 -0.00001 -0.00001 2.51976 R32 2.79165 0.00000 -0.00000 0.00001 0.00001 2.79166 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64454 0.00000 -0.00000 0.00000 0.00000 2.64454 R38 2.64301 0.00000 -0.00000 0.00000 0.00000 2.64301 R39 2.61408 -0.00000 -0.00000 -0.00000 -0.00000 2.61408 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55363 0.00000 -0.00000 0.00000 0.00000 1.55363 A2 1.86982 -0.00000 -0.00000 -0.00002 -0.00002 1.86980 A3 1.79677 0.00000 0.00000 0.00000 0.00000 1.79677 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79615 A5 1.90786 -0.00000 -0.00000 0.00000 0.00000 1.90786 A6 2.09491 0.00000 0.00001 0.00001 0.00001 2.09492 A7 2.28030 -0.00000 -0.00001 -0.00001 -0.00001 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15938 0.00000 -0.00000 0.00000 0.00000 2.15939 A11 2.12590 -0.00000 0.00000 -0.00001 -0.00000 2.12590 A12 1.92606 -0.00000 -0.00000 -0.00000 -0.00000 1.92606 A13 2.21200 -0.00000 -0.00000 -0.00001 -0.00001 2.21199 A14 2.14512 0.00000 0.00000 0.00001 0.00001 2.14514 A15 1.93105 0.00000 0.00000 0.00001 0.00001 1.93106 A16 1.88964 -0.00000 -0.00000 -0.00001 -0.00001 1.88963 A17 1.90189 0.00000 0.00000 0.00000 0.00001 1.90189 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87392 -0.00000 0.00000 -0.00000 -0.00000 1.87392 A20 1.90509 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97112 0.00000 -0.00000 -0.00000 -0.00000 1.97112 A22 2.00509 -0.00000 0.00000 -0.00000 0.00000 2.00509 A23 2.00649 -0.00000 -0.00000 0.00001 0.00000 2.00649 A24 2.12706 0.00000 0.00001 0.00001 0.00002 2.12708 A25 2.10826 0.00000 0.00000 -0.00000 -0.00000 2.10826 A26 2.03182 -0.00000 -0.00000 -0.00001 -0.00001 2.03180 A27 2.15131 0.00000 -0.00000 -0.00001 -0.00002 2.15129 A28 1.94686 -0.00000 0.00000 -0.00000 -0.00000 1.94685 A29 2.08080 -0.00000 0.00000 -0.00000 -0.00000 2.08080 A30 2.10285 0.00000 0.00000 0.00003 0.00003 2.10288 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08291 0.00000 0.00000 -0.00000 -0.00000 2.08291 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10751 0.00000 -0.00000 0.00000 -0.00000 2.10751 A35 2.07243 -0.00000 0.00000 -0.00000 -0.00000 2.07243 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03459 -0.00000 -0.00000 -0.00002 -0.00002 2.03456 A38 2.06162 0.00000 0.00001 0.00001 0.00002 2.06164 A39 2.17208 0.00000 -0.00000 0.00001 0.00001 2.17208 A40 2.12833 0.00001 0.00001 0.00003 0.00004 2.12837 A41 2.05352 0.00000 0.00000 0.00001 0.00001 2.05353 A42 2.11363 0.00000 0.00000 0.00001 0.00001 2.11364 A43 2.10850 -0.00000 -0.00001 -0.00002 -0.00003 2.10847 A44 2.18930 -0.00000 -0.00000 -0.00000 -0.00000 2.18929 A45 2.02634 0.00000 -0.00000 -0.00001 -0.00001 2.02633 A46 2.14657 -0.00000 -0.00000 -0.00001 -0.00001 2.14656 A47 1.92983 0.00000 -0.00000 0.00001 0.00001 1.92984 A48 1.94074 0.00000 0.00000 0.00000 0.00001 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19492 -0.00000 -0.00000 -0.00000 -0.00001 2.19492 A51 2.09903 0.00000 0.00000 0.00001 0.00001 2.09903 A52 1.93384 -0.00000 -0.00000 -0.00001 -0.00001 1.93383 A53 2.10020 0.00000 -0.00000 0.00001 0.00000 2.10020 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99343 0.00000 -0.00000 0.00000 0.00000 1.99343 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21205 -0.00000 0.00000 -0.00000 -0.00000 2.21205 A58 2.12021 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07432 0.00000 -0.00000 0.00000 0.00000 2.07432 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07288 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09397 0.00000 -0.00000 -0.00000 -0.00000 2.09397 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09392 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07644 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00001 -0.00001 -0.00002 3.14153 A77 3.14183 0.00000 -0.00001 0.00001 0.00000 3.14183 D1 0.00922 0.00000 -0.00000 -0.00001 -0.00001 0.00921 D2 3.12527 -0.00000 -0.00000 -0.00002 -0.00002 3.12524 D3 -0.00787 -0.00000 0.00001 0.00000 0.00001 -0.00786 D4 3.13993 -0.00000 0.00002 -0.00001 0.00001 3.13994 D5 -0.81319 -0.00000 -0.00004 -0.00003 -0.00008 -0.81327 D6 1.73366 0.00000 -0.00003 -0.00002 -0.00005 1.73362 D7 2.95470 -0.00000 -0.00004 -0.00003 -0.00007 2.95463 D8 -0.00820 -0.00000 0.00000 -0.00001 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00001 0.00001 3.13399 D10 0.00770 0.00000 -0.00001 0.00000 -0.00001 0.00769 D11 -3.13180 -0.00000 0.00001 -0.00001 0.00000 -3.13180 D12 -0.00008 -0.00000 -0.00001 -0.00001 -0.00001 -0.00009 D13 3.12654 -0.00000 0.00001 -0.00000 0.00001 3.12654 D14 0.00524 0.00000 0.00000 0.00001 0.00001 0.00525 D15 -3.13693 -0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00001 0.00000 0.00001 -0.00506 D17 3.13453 0.00000 -0.00000 0.00001 0.00001 3.13453 D18 -3.12957 0.00000 -0.00001 0.00000 -0.00001 -3.12958 D19 0.01002 0.00000 -0.00002 0.00001 -0.00002 0.01001 D20 -0.87116 0.00000 0.00005 0.00004 0.00008 -0.87108 D21 -3.02779 -0.00000 0.00005 0.00004 0.00008 -3.02770 D22 1.18529 0.00000 0.00005 0.00004 0.00009 1.18538 D23 2.25180 0.00000 0.00007 0.00004 0.00011 2.25191 D24 0.09518 -0.00000 0.00007 0.00004 0.00011 0.09529 D25 -1.97493 0.00000 0.00007 0.00004 0.00011 -1.97482 D26 -0.00786 -0.00000 -0.00000 0.00001 0.00001 -0.00786 D27 -3.12545 0.00000 -0.00000 0.00002 0.00002 -3.12543 D28 0.00159 -0.00000 0.00001 -0.00001 -0.00000 0.00159 D29 -3.14057 -0.00000 -0.00000 -0.00000 -0.00001 -3.14057 D30 1.14993 0.00000 0.00001 0.00000 0.00001 1.14995 D31 -1.35002 -0.00000 0.00000 -0.00001 -0.00001 -1.35003 D32 -2.65863 0.00000 0.00000 0.00000 0.00001 -2.65863 D33 -3.01864 0.00000 0.00001 -0.00000 0.00001 -3.01863 D34 0.76460 -0.00000 -0.00000 -0.00002 -0.00002 0.76458 D35 -0.54402 0.00000 -0.00000 0.00000 0.00000 -0.54402 D36 -0.92355 -0.00000 0.00001 -0.00001 0.00000 -0.92354 D37 2.85969 -0.00000 0.00000 -0.00002 -0.00002 2.85967 D38 1.55107 -0.00000 0.00000 -0.00000 -0.00000 1.55107 D39 -0.03824 -0.00000 -0.00001 -0.00000 -0.00001 -0.03825 D40 -2.56385 0.00000 0.00000 0.00005 0.00005 -2.56380 D41 2.45033 0.00000 -0.00000 0.00001 0.00001 2.45034 D42 -0.07528 0.00000 0.00001 0.00006 0.00007 -0.07521 D43 0.10049 0.00000 -0.00000 0.00000 -0.00000 0.10049 D44 2.67378 -0.00000 -0.00000 -0.00002 -0.00002 2.67376 D45 -2.36159 -0.00000 0.00000 0.00000 0.00000 -2.36159 D46 0.21169 -0.00000 0.00000 -0.00002 -0.00001 0.21168 D47 -2.85311 -0.00000 0.00001 0.00004 0.00005 -2.85306 D48 0.30289 -0.00000 0.00002 0.00005 0.00007 0.30295 D49 -0.25768 -0.00000 0.00000 -0.00001 -0.00001 -0.25769 D50 2.89832 -0.00000 0.00000 0.00000 0.00001 2.89833 D51 2.32120 0.00000 0.00001 0.00004 0.00005 2.32125 D52 -0.80598 0.00000 0.00001 0.00005 0.00006 -0.80592 D53 0.03128 -0.00000 -0.00001 -0.00002 -0.00003 0.03124 D54 3.04269 -0.00000 -0.00002 -0.00004 -0.00006 3.04263 D55 -2.52037 0.00000 0.00000 0.00003 0.00003 -2.52033 D56 0.49104 0.00000 -0.00001 0.00001 0.00001 0.49105 D57 1.19199 0.00000 -0.00001 -0.00001 -0.00001 1.19198 D58 -2.07979 0.00000 -0.00001 -0.00002 -0.00004 -2.07982 D59 -0.21468 -0.00000 -0.00000 -0.00002 -0.00002 -0.21470 D60 -2.56655 -0.00000 -0.00001 -0.00003 -0.00003 -2.56658 D61 2.31334 0.00000 0.00001 0.00002 0.00003 2.31337 D62 -0.03853 0.00000 0.00000 0.00001 0.00002 -0.03852 D63 3.13317 -0.00000 0.00000 -0.00001 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00001 -0.20398 D65 -0.02297 -0.00000 -0.00000 -0.00002 -0.00002 -0.02298 D66 2.92308 -0.00000 -0.00001 -0.00002 -0.00002 2.92305 D67 -2.84883 0.00000 -0.00000 0.00001 0.00001 -2.84883 D68 0.46904 -0.00000 0.00001 0.00001 0.00002 0.46906 D69 0.48438 -0.00000 0.00000 0.00001 0.00001 0.48439 D70 -2.48093 -0.00000 0.00001 0.00001 0.00003 -2.48091 D71 -0.25720 0.00000 -0.00000 -0.00000 -0.00001 -0.25721 D72 2.69571 0.00000 -0.00002 -0.00000 -0.00002 2.69569 D73 2.76676 -0.00000 -0.00000 -0.00003 -0.00003 2.76673 D74 -0.24014 -0.00000 0.00001 -0.00001 -0.00000 -0.24014 D75 -0.09179 0.00000 0.00004 0.00012 0.00016 -0.09163 D76 3.02277 -0.00000 0.00004 0.00010 0.00015 3.02291 D77 1.24712 0.00000 0.00004 0.00012 0.00017 1.24728 D78 -1.92151 0.00000 0.00004 0.00011 0.00015 -1.92136 D79 -2.68842 0.00000 0.00004 0.00014 0.00018 -2.68824 D80 0.42614 0.00000 0.00004 0.00013 0.00017 0.42631 D81 0.00538 0.00000 -0.00001 0.00000 -0.00001 0.00537 D82 -3.13560 0.00000 0.00000 -0.00001 -0.00000 -3.13560 D83 3.14009 0.00000 -0.00002 0.00001 -0.00001 3.14008 D84 -0.00089 -0.00000 -0.00001 0.00000 -0.00001 -0.00089 D85 -3.14090 -0.00000 -0.00019 0.00006 -0.00013 -3.14103 D86 0.00068 -0.00000 -0.00019 0.00006 -0.00013 0.00056 D87 0.00005 -0.00000 -0.00020 0.00007 -0.00013 -0.00008 D88 -3.14155 -0.00000 -0.00020 0.00007 -0.00013 3.14150 D89 -3.14144 -0.00000 -0.00001 0.00000 -0.00001 -3.14145 D90 0.00038 -0.00000 -0.00002 0.00001 -0.00002 0.00036 D91 0.00016 -0.00000 -0.00001 0.00000 -0.00001 0.00015 D92 -3.14121 -0.00000 -0.00002 0.00000 -0.00002 -3.14122 D93 -3.14149 0.00000 0.00001 -0.00000 0.00001 -3.14148 D94 0.00006 0.00000 0.00001 -0.00000 0.00001 0.00006 D95 0.00010 0.00000 0.00001 -0.00000 0.00001 0.00011 D96 -3.14154 0.00000 0.00001 -0.00000 0.00001 -3.14154 D97 -0.00026 0.00000 0.00001 -0.00000 0.00001 -0.00025 D98 3.14150 -0.00000 -0.00000 0.00000 0.00000 3.14150 D99 3.14111 0.00000 0.00002 -0.00000 0.00001 3.14112 D100 -0.00032 0.00000 0.00001 -0.00000 0.00001 -0.00031 D101 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14154 0.00000 0.00001 -0.00000 0.00001 3.14154 D104 0.00016 0.00000 0.00001 -0.00000 0.00000 0.00017 D105 0.00015 -0.00000 -0.00000 0.00000 -0.00000 0.00014 D106 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D112 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00004 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000601 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-1.557431D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.731990 5.276535 7.318621 2 9 0 -1.124312 7.878800 3.771384 3 9 0 3.834066 9.718427 3.960323 4 8 0 3.138990 5.677501 4.877596 5 1 0 3.376325 5.429709 3.957991 6 7 0 5.319281 7.406080 0.969774 7 7 0 4.495485 6.001713 2.519301 8 7 0 4.997240 7.112963 3.110333 9 7 0 2.016805 7.547548 8.471777 10 7 0 -0.447438 9.373914 15.438066 11 6 0 4.708939 6.227728 1.237413 12 6 0 5.478609 7.936172 2.169535 13 6 0 4.933948 7.260154 4.555129 14 6 0 3.530226 6.987427 5.059194 15 6 0 2.380715 8.044567 4.920254 16 6 0 1.044465 7.520425 4.565983 17 6 0 0.090752 8.348102 4.105183 18 6 0 0.283409 9.778641 4.193940 19 6 0 1.558905 10.217578 4.182639 20 6 0 2.589603 9.395974 4.384099 21 6 0 3.039210 7.615291 6.291259 22 6 0 2.290030 6.928044 7.363071 23 6 0 1.089193 5.482381 8.895196 24 6 0 1.332858 6.743738 9.357225 25 6 0 0.942535 7.293516 10.668631 26 6 0 0.247372 6.522144 11.606792 27 6 0 -0.112247 7.051779 12.833050 28 6 0 0.221444 8.374040 13.143031 29 6 0 0.915658 9.154883 12.215001 30 6 0 1.270149 8.614496 10.990848 31 6 0 -0.148732 8.927335 14.412794 32 1 0 4.414315 5.518451 0.477285 33 1 0 5.925276 8.892154 2.399206 34 1 0 0.837562 6.466799 4.693919 35 1 0 -0.579249 10.398861 4.431240 36 1 0 3.646175 8.420480 6.691212 37 1 0 0.579306 4.667639 9.386729 38 1 0 -0.018999 5.495702 11.383695 39 1 0 -0.650562 6.446119 13.552656 40 1 0 1.174118 10.179615 12.455530 41 1 0 1.807825 9.212970 10.266568 42 1 0 5.278516 8.256835 4.810912 43 1 0 5.595245 6.522765 5.016616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245297 0.000000 3 F 5.952083 5.292016 0.000000 4 O 2.845879 4.923938 4.201619 0.000000 5 H 3.744480 5.127241 4.313077 0.981530 0.000000 6 N 7.596807 7.042185 4.061550 4.797158 4.075606 7 N 5.585361 6.055847 4.040790 2.739844 1.910376 8 N 5.634183 6.204586 2.977230 2.938854 2.485806 9 N 2.562887 5.663042 5.326197 4.204106 5.167958 10 N 9.352208 11.781553 12.255144 11.749445 12.726744 11 C 6.837257 6.570682 4.512717 4.002302 3.132769 12 C 6.901008 6.794687 3.014610 4.231903 3.728342 13 C 4.671634 6.139991 2.758014 2.414674 2.476548 14 C 3.356460 4.910980 2.959425 1.379112 1.913849 15 C 3.719545 3.692234 2.415678 2.485921 2.958829 16 C 3.617285 2.337395 3.602764 2.807223 3.190347 17 C 4.738605 1.344636 3.988882 4.125589 4.397007 18 C 5.668420 2.402005 3.558843 5.043914 5.341817 19 C 5.854763 3.583108 2.339857 4.857152 5.126126 20 C 5.129980 4.058373 1.353607 3.791095 4.065926 21 C 2.869509 4.873820 3.238555 2.400714 3.214739 22 C 1.743808 5.045977 4.663580 2.908982 3.875514 23 C 1.714978 6.074198 7.059135 4.514515 5.441483 24 C 2.543206 6.207066 6.650667 4.946317 5.920655 25 C 3.989239 7.224018 7.696918 6.400938 7.377656 26 C 4.705746 8.069427 9.030454 7.372717 8.335941 27 C 6.079607 9.155437 10.070237 8.703357 9.673050 28 C 6.767573 9.480722 9.958943 9.170650 10.148266 29 C 6.299406 8.779780 8.773506 8.418604 9.386693 30 C 4.984028 7.641685 7.564431 7.034938 8.002494 31 C 8.197118 10.737355 11.213504 10.596723 11.574209 32 H 7.352365 6.862851 5.487079 4.584157 3.633265 33 H 7.406551 7.253030 2.737330 4.923393 4.573346 34 H 3.017580 2.587232 4.482218 2.439938 2.839447 35 H 6.317993 2.661430 4.490222 6.026257 6.368909 36 H 3.733917 5.619285 3.029476 3.327216 4.060544 37 H 2.444689 6.689243 8.096283 5.282431 6.154287 38 H 4.431571 8.052835 9.369310 7.234312 8.165393 39 H 6.775520 9.896985 11.082994 9.497797 10.454975 40 H 7.123149 9.273129 8.913841 9.030771 9.980956 41 H 4.918503 7.250163 6.643032 6.581228 7.521396 42 H 5.267698 6.497671 2.224003 3.351862 3.512612 43 H 4.666589 6.967201 3.798653 2.601344 2.690551 6 7 8 9 10 6 N 0.000000 7 N 2.247648 0.000000 8 N 2.184404 1.354974 0.000000 9 N 8.197951 6.630643 6.149548 0.000000 10 N 15.699009 14.237229 13.664897 7.611654 0.000000 11 C 1.353758 1.319046 2.091552 7.831062 15.431956 12 C 1.321291 2.197954 1.339586 7.200928 14.602706 13 C 3.608954 2.433212 1.453653 4.892080 12.323377 14 C 4.483228 2.890400 2.442529 3.774905 11.368294 15 C 4.964788 3.796061 3.315102 3.604550 10.972237 16 C 5.587472 4.290097 4.231947 4.025097 11.129392 17 C 6.168931 5.236624 5.156445 4.839185 11.391934 18 C 6.433062 5.900100 5.522703 5.126630 11.275119 19 C 5.689239 5.400344 4.755063 5.073011 11.463935 20 C 4.802961 4.316349 3.554059 4.522597 11.463607 21 C 5.793159 4.353393 3.768886 2.409266 9.945529 22 C 7.090778 5.402243 5.044697 1.299102 8.870262 23 C 9.187305 7.247383 7.169119 2.303185 7.766235 24 C 9.310188 7.570338 7.251737 1.377647 6.860313 25 C 10.641260 8.983529 8.579109 2.458609 5.385868 26 C 11.817434 10.044890 9.751930 3.743082 4.826387 27 C 13.052369 11.344921 10.983707 4.878457 3.505820 28 C 13.233030 11.694401 11.182736 5.072182 2.591203 29 C 12.202677 10.805750 10.184485 4.219926 3.506302 30 C 10.875553 9.433797 8.845808 2.835770 4.827481 31 C 14.592058 13.098977 12.550641 6.472175 1.157515 32 H 2.150501 2.099991 3.132924 8.589365 16.196487 33 H 2.149167 3.226976 2.128961 7.345763 14.520863 34 H 5.902314 4.280849 4.497576 4.102541 11.204429 35 H 7.465328 6.981643 6.605993 5.585287 11.055230 36 H 6.046746 4.896590 4.044462 2.566568 9.704337 37 H 10.040495 8.017342 8.055488 3.346254 7.734462 38 H 11.857340 9.960627 9.809521 4.102905 5.626900 39 H 13.960282 12.182537 11.890520 5.843229 3.488268 40 H 12.521879 11.278962 10.552408 4.848524 3.489143 41 H 10.100770 8.806579 8.111357 2.457352 5.644156 42 H 3.934436 3.309108 2.068702 4.954168 12.123152 43 H 4.151305 2.778048 2.083233 5.078735 12.379405 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481921 2.538644 0.000000 14 C 4.070935 3.611985 1.516211 0.000000 15 C 4.720683 4.144291 2.695853 1.567873 0.000000 16 C 5.116524 5.057414 3.898197 2.589663 1.478444 17 C 5.835045 5.739810 4.984239 3.819890 2.449572 18 C 6.398074 5.872223 5.301014 4.368221 2.816600 19 C 5.875029 4.962003 4.502890 3.884370 2.437503 20 C 4.942773 3.921947 3.175994 2.672381 1.468807 21 C 5.500426 4.800233 2.594282 1.467411 1.580364 22 C 6.623085 6.177068 3.871064 2.617148 2.687416 23 C 8.502926 8.397772 6.064553 4.789439 4.902346 24 C 8.808833 8.382842 6.024505 4.833310 4.740978 25 C 10.211248 9.655238 7.301192 6.185114 5.972963 26 C 11.292311 10.882423 8.499095 7.339255 7.181833 27 C 12.584979 12.072711 9.696983 8.585138 8.355407 28 C 12.903024 12.175678 9.859032 8.844160 8.507942 29 C 11.977673 11.100322 8.854959 7.920821 7.522801 30 C 10.613738 9.797286 7.528356 6.552849 6.197603 31 C 14.299494 13.510986 11.215467 10.236592 9.863351 32 H 1.080589 3.137166 4.464567 4.892177 5.500615 33 H 3.150937 1.079889 2.879959 4.054600 4.431478 34 H 5.195397 5.483693 4.174812 2.766752 2.218536 35 H 7.454114 6.919377 6.345248 5.377731 3.813557 36 H 5.973403 4.902849 2.750921 2.174987 2.208844 37 H 9.268176 9.315276 7.002028 5.728604 5.882016 38 H 11.217678 11.003650 8.618253 7.404158 7.350606 39 H 13.432690 13.013932 10.620965 9.482137 9.287737 40 H 12.408002 11.373802 9.223660 8.393277 7.924310 41 H 9.942524 8.981471 6.797550 5.919161 5.502404 42 H 4.148685 2.668283 1.085139 2.174754 2.907621 43 H 3.892938 3.180754 1.092715 2.117080 3.557861 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411880 1.446181 0.000000 19 C 2.772406 2.378322 1.348956 0.000000 20 C 2.436845 2.723984 2.345447 1.333400 0.000000 21 C 2.639050 3.742906 4.083291 3.661895 2.647685 22 C 3.118661 4.179380 4.711244 4.633651 3.880038 23 C 4.785155 5.670402 6.419420 6.697083 6.157713 24 C 4.862346 5.630342 6.080419 6.236586 5.774577 25 C 6.107716 6.701980 6.966486 7.141299 6.828507 26 C 7.155761 7.722227 8.096694 8.396095 8.118635 27 C 8.360742 8.825945 9.067885 9.361871 9.174966 28 C 8.658624 9.038830 9.058862 9.245327 9.130795 29 C 7.822757 8.191490 8.070083 8.127849 8.011444 30 C 6.521259 6.991017 6.966121 7.000354 6.782388 31 C 10.018124 10.326650 10.263354 10.451642 10.406383 32 H 5.664030 6.313618 7.001937 6.630596 5.798962 33 H 5.513518 6.103117 5.986451 4.899243 3.914123 34 H 1.081343 2.107993 3.394902 3.853581 3.427200 35 H 3.307567 2.181932 1.088652 2.160178 3.324097 36 H 3.477872 4.397024 4.403313 3.725479 2.718585 37 H 5.620885 6.455944 7.292116 7.670983 7.171105 38 H 7.191081 7.818245 8.374222 8.754490 8.426818 39 H 9.208015 9.665497 9.978155 10.339385 10.161828 40 H 8.326647 8.617216 8.319136 8.281922 8.231992 41 H 5.995340 6.454379 6.286544 6.171336 5.937012 42 H 4.304588 5.236342 5.258102 4.251440 2.951281 43 H 4.680598 5.870436 6.284356 5.535269 4.205864 21 22 23 24 25 21 C 0.000000 22 C 1.477282 0.000000 23 C 3.890034 2.424738 0.000000 24 C 3.615438 2.219639 1.365234 0.000000 25 C 4.864256 3.588320 2.539054 1.474583 0.000000 26 C 6.102805 4.727195 3.023661 2.507576 1.399433 27 C 7.283149 5.975526 4.406037 3.776847 2.419857 28 C 7.447301 6.306972 5.211409 4.269128 2.794666 29 C 6.478468 5.512616 4.953634 3.762254 2.420055 30 C 5.119973 4.128564 3.772883 2.484430 1.398622 31 C 8.822912 7.722909 6.621484 5.702805 4.228354 32 H 6.331662 7.342588 9.050910 9.478927 10.911813 33 H 5.010772 6.458537 8.787044 8.609299 9.786049 34 H 2.952589 3.073561 4.322398 4.697705 6.032550 35 H 4.929623 5.373543 6.847071 6.425061 7.131903 36 H 1.084757 2.125533 4.475280 3.907752 4.939594 37 H 4.931705 3.482987 1.079534 2.208823 2.944561 38 H 6.306997 4.852693 2.724132 2.737095 2.160555 39 H 8.228565 6.869519 5.064333 4.650180 3.402005 40 H 6.931996 6.144193 5.894675 4.629248 3.402382 41 H 4.457800 3.726085 4.039108 2.673875 2.143522 42 H 2.759981 4.148524 6.475291 6.206983 7.351299 43 H 3.058045 4.073641 6.035751 6.087501 7.361185 26 27 28 29 30 26 C 0.000000 27 C 1.383310 0.000000 28 C 2.406288 1.398504 0.000000 29 C 2.783494 2.421078 1.397458 0.000000 30 C 2.409024 2.783310 2.406137 1.384281 0.000000 31 C 3.716919 2.452475 1.433689 2.452549 3.717635 32 H 11.926305 13.247860 13.643888 12.776471 11.402030 33 H 11.074078 12.194415 12.175054 11.023391 9.775665 34 H 6.938242 8.215216 8.683586 7.987400 6.667161 35 H 8.197609 9.056018 8.979773 8.023040 7.045047 36 H 6.270445 7.329478 7.304582 6.205427 4.916301 37 H 2.911709 4.247293 5.289167 5.314849 4.316033 38 H 1.083655 2.128544 3.381997 3.867073 3.397515 39 H 2.144400 1.083716 2.155242 3.402906 3.867022 40 H 3.867339 3.403030 2.154146 1.083850 2.145720 41 H 3.386999 3.865779 3.390346 2.143764 1.082519 42 H 8.631660 9.739978 9.747406 8.640692 7.374722 43 H 8.487059 9.692882 9.916833 8.980163 7.666370 31 32 33 34 35 31 C 0.000000 32 H 15.054578 0.000000 33 H 13.461839 4.166372 0.000000 34 H 10.073904 5.610039 6.085466 0.000000 35 H 10.098622 8.024204 6.979124 4.187776 0.000000 36 H 8.618646 6.901065 4.882427 3.961610 5.184175 37 H 6.628453 9.737010 9.759682 5.032507 7.664596 38 H 4.579124 11.773044 11.295634 6.813943 8.525930 39 H 2.673594 14.052718 13.176654 8.982881 9.941303 40 H 2.673765 13.255327 11.196460 8.610509 8.216544 41 H 4.593570 10.783012 8.885478 6.287868 6.415256 42 H 11.049920 5.198646 2.576481 4.789570 6.248666 43 H 11.272240 4.796746 3.545950 4.768943 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545747 0.000000 38 H 6.633794 2.243108 0.000000 39 H 8.333035 4.693668 2.450828 0.000000 40 H 6.514061 6.336657 4.950899 4.297923 0.000000 41 H 4.097652 4.789928 4.289911 4.949496 2.475387 42 H 2.495364 7.476831 8.881948 10.716844 8.887258 43 H 3.194443 6.906448 8.550689 10.577332 9.394485 41 42 43 41 H 0.000000 42 H 6.536366 0.000000 43 H 7.010261 1.774720 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201909 0.0637632 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3958467034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000237 -0.000141 0.000096 Rot= 1.000000 0.000003 0.000000 -0.000008 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 435. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 5 cycles NFock= 5 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001097 0.000001489 -0.000000220 2 9 0.000002241 0.000003885 -0.000000354 3 9 0.000002423 -0.000000802 -0.000000268 4 8 -0.000000520 0.000002969 0.000001531 5 1 0.000000293 -0.000000520 -0.000001603 6 7 -0.000000121 -0.000001814 0.000005885 7 7 -0.000000709 -0.000001336 0.000000333 8 7 0.000001495 -0.000001422 0.000003442 9 7 0.000000673 0.000000631 -0.000001301 10 7 -0.000003846 0.000005902 0.000012945 11 6 0.000001836 0.000002391 -0.000004243 12 6 0.000000343 0.000002622 -0.000005495 13 6 0.000002681 0.000001113 0.000000119 14 6 -0.000002255 -0.000008442 0.000000713 15 6 0.000002366 0.000006151 0.000004736 16 6 0.000000282 -0.000001462 -0.000000730 17 6 -0.000001223 -0.000001828 0.000000216 18 6 0.000001541 0.000006075 -0.000000945 19 6 0.000001417 -0.000002849 0.000002510 20 6 -0.000000173 -0.000000405 -0.000000537 21 6 0.000000671 0.000002956 -0.000006270 22 6 -0.000002661 0.000000273 0.000000493 23 6 -0.000003207 -0.000002356 0.000000797 24 6 -0.000000834 -0.000001476 -0.000000791 25 6 -0.000001214 -0.000001974 -0.000000464 26 6 -0.000002641 -0.000001242 0.000002009 27 6 -0.000001495 -0.000003406 -0.000002021 28 6 0.000000670 0.000002288 -0.000000645 29 6 0.000000454 -0.000001444 -0.000001959 30 6 0.000000647 0.000004512 0.000001904 31 6 0.000001966 -0.000008205 -0.000013364 32 1 -0.000000185 -0.000000242 0.000001050 33 1 0.000001814 -0.000001374 0.000001263 34 1 0.000000191 0.000001693 0.000000103 35 1 0.000000638 0.000000615 -0.000000396 36 1 0.000000990 -0.000002333 0.000001360 37 1 -0.000001572 0.000000999 -0.000000421 38 1 -0.000001503 0.000000745 -0.000000707 39 1 -0.000001583 -0.000000208 -0.000000772 40 1 0.000000381 -0.000000249 0.000000223 41 1 -0.000000255 -0.000001005 0.000000856 42 1 0.000000757 -0.000000843 0.000000363 43 1 -0.000001867 -0.000000071 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013364 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014857 RMS 0.000001337 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= -1.96D-09 DEPred=-1.56D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.90D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00056 0.00189 0.00299 0.00809 0.01050 Eigenvalues --- 0.01327 0.01460 0.01526 0.01634 0.01805 Eigenvalues --- 0.01855 0.01887 0.01962 0.02097 0.02101 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02230 0.02235 0.02239 0.02282 0.02399 Eigenvalues --- 0.02417 0.02455 0.02530 0.02548 0.02602 Eigenvalues --- 0.02907 0.03595 0.04331 0.04808 0.05362 Eigenvalues --- 0.05603 0.05645 0.05884 0.06523 0.07026 Eigenvalues --- 0.08493 0.08790 0.09396 0.10037 0.12363 Eigenvalues --- 0.13095 0.15572 0.15857 0.15919 0.15991 Eigenvalues --- 0.16000 0.16001 0.16010 0.16111 0.16188 Eigenvalues --- 0.16503 0.17738 0.18426 0.20526 0.21171 Eigenvalues --- 0.22027 0.22666 0.22869 0.22949 0.23698 Eigenvalues --- 0.23958 0.24221 0.24389 0.24567 0.25002 Eigenvalues --- 0.25055 0.25759 0.25993 0.26287 0.28074 Eigenvalues --- 0.29345 0.30306 0.30842 0.31651 0.32535 Eigenvalues --- 0.33327 0.33554 0.34487 0.34994 0.35088 Eigenvalues --- 0.35300 0.35338 0.35374 0.35414 0.35476 Eigenvalues --- 0.35496 0.35624 0.35740 0.35839 0.35960 Eigenvalues --- 0.35972 0.36389 0.36503 0.40432 0.42199 Eigenvalues --- 0.42756 0.43942 0.44935 0.46088 0.46700 Eigenvalues --- 0.46916 0.47749 0.48330 0.49477 0.49936 Eigenvalues --- 0.50202 0.51282 0.52168 0.52343 0.53365 Eigenvalues --- 0.55163 0.56330 0.56953 0.58734 0.60905 Eigenvalues --- 0.64949 0.67120 1.56948 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.69421348D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.63779210D-04 Quartic linear search produced a step of 1.13186. Iteration 1 RMS(Cart)= 0.00063951 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00001 -0.00000 -0.00001 3.29531 R2 3.24084 0.00000 0.00001 -0.00000 0.00001 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00001 0.00000 -0.00001 2.55794 R5 1.85482 0.00000 0.00001 0.00000 0.00001 1.85483 R6 2.60614 -0.00000 -0.00000 0.00000 0.00000 2.60614 R7 2.55823 -0.00000 -0.00001 -0.00000 -0.00001 2.55822 R8 2.49688 -0.00000 -0.00000 0.00000 -0.00000 2.49688 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00001 2.49264 R11 2.53145 0.00000 0.00000 0.00000 0.00000 2.53145 R12 2.74701 0.00000 0.00001 -0.00000 0.00001 2.74701 R13 2.45495 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18739 0.00001 -0.00001 0.00001 0.00000 2.18739 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86522 0.00000 -0.00000 0.00000 0.00000 2.86522 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05062 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96285 0.00000 0.00001 0.00002 0.00003 2.96288 R22 2.77300 -0.00000 0.00001 -0.00001 0.00000 2.77300 R23 2.79385 0.00000 0.00001 -0.00001 0.00000 2.79386 R24 2.77564 -0.00000 0.00002 -0.00001 0.00001 2.77565 R25 2.98645 -0.00000 -0.00005 -0.00001 -0.00005 2.98640 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73289 0.00000 -0.00000 -0.00000 -0.00000 2.73288 R29 2.54916 -0.00000 -0.00001 0.00001 -0.00001 2.54915 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51976 -0.00000 -0.00001 0.00000 -0.00001 2.51975 R32 2.79166 0.00000 0.00001 0.00000 0.00001 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64454 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64301 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61408 -0.00000 -0.00001 -0.00000 -0.00001 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55363 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00003 0.00002 -0.00000 1.86979 A3 1.79677 0.00000 0.00000 0.00001 0.00001 1.79678 A4 1.79615 -0.00000 -0.00000 0.00001 0.00001 1.79616 A5 1.90786 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00001 0.00000 0.00002 2.09494 A7 2.28029 0.00000 -0.00001 0.00000 -0.00001 2.28027 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00001 -0.00001 1.99789 A10 2.15939 0.00000 0.00000 0.00001 0.00001 2.15940 A11 2.12590 -0.00000 -0.00000 0.00000 -0.00000 2.12590 A12 1.92606 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21199 0.00000 -0.00001 0.00000 -0.00001 2.21199 A14 2.14514 -0.00000 0.00001 -0.00000 0.00001 2.14515 A15 1.93106 -0.00000 0.00001 -0.00001 0.00000 1.93106 A16 1.88963 -0.00000 -0.00001 0.00000 -0.00001 1.88962 A17 1.90189 0.00000 0.00001 0.00000 0.00001 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96149 A19 1.87392 -0.00000 -0.00000 -0.00001 -0.00001 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97112 0.00000 -0.00000 0.00000 0.00000 1.97112 A22 2.00509 0.00000 0.00000 0.00001 0.00001 2.00510 A23 2.00649 -0.00000 0.00000 0.00000 0.00000 2.00649 A24 2.12708 -0.00000 0.00002 -0.00001 0.00001 2.12709 A25 2.10826 -0.00000 -0.00000 -0.00000 -0.00000 2.10825 A26 2.03180 -0.00000 -0.00002 -0.00001 -0.00003 2.03177 A27 2.15129 0.00000 -0.00002 -0.00001 -0.00003 2.15126 A28 1.94685 0.00000 -0.00000 0.00001 0.00000 1.94686 A29 2.08080 -0.00000 -0.00000 -0.00000 -0.00000 2.08079 A30 2.10288 0.00000 0.00004 0.00002 0.00005 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00001 2.10030 A32 2.08291 -0.00000 -0.00000 0.00000 -0.00000 2.08291 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09988 A34 2.10751 0.00000 -0.00000 -0.00000 -0.00000 2.10751 A35 2.07243 -0.00000 -0.00000 -0.00000 -0.00000 2.07243 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03456 -0.00000 -0.00003 0.00001 -0.00002 2.03455 A38 2.06164 -0.00000 0.00002 -0.00001 0.00001 2.06164 A39 2.17208 0.00000 0.00001 -0.00000 0.00000 2.17209 A40 2.12837 0.00000 0.00005 -0.00001 0.00003 2.12840 A41 2.05353 -0.00000 0.00001 -0.00001 0.00000 2.05354 A42 2.11364 0.00000 0.00002 -0.00001 0.00001 2.11365 A43 2.10847 -0.00000 -0.00003 0.00002 -0.00002 2.10846 A44 2.18929 -0.00000 -0.00000 -0.00001 -0.00001 2.18928 A45 2.02633 0.00000 -0.00001 -0.00000 -0.00002 2.02631 A46 2.14656 -0.00000 -0.00002 -0.00000 -0.00002 2.14654 A47 1.92984 0.00000 0.00002 0.00001 0.00002 1.92986 A48 1.94075 0.00000 0.00001 0.00000 0.00001 1.94076 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19492 -0.00000 -0.00001 -0.00001 -0.00002 2.19490 A51 2.09903 0.00000 0.00001 0.00001 0.00001 2.09905 A52 1.93383 -0.00000 -0.00001 -0.00000 -0.00001 1.93382 A53 2.10020 0.00000 0.00000 0.00000 0.00000 2.10020 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24914 A55 1.99343 0.00000 0.00000 0.00000 0.00001 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21205 -0.00000 -0.00000 -0.00000 -0.00001 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00001 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07432 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09397 0.00000 -0.00000 0.00000 0.00000 2.09397 A68 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09392 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07644 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00001 2.09792 A76 3.14153 0.00000 -0.00002 0.00001 -0.00001 3.14152 A77 3.14183 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00921 0.00000 -0.00001 0.00001 0.00000 0.00922 D2 3.12524 0.00000 -0.00002 -0.00000 -0.00002 3.12522 D3 -0.00786 -0.00000 0.00001 0.00001 0.00002 -0.00784 D4 3.13994 -0.00000 0.00001 0.00010 0.00011 3.14006 D5 -0.81327 0.00000 -0.00009 -0.00005 -0.00013 -0.81340 D6 1.73362 0.00000 -0.00005 -0.00004 -0.00010 1.73352 D7 2.95463 -0.00000 -0.00008 -0.00005 -0.00013 2.95451 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13399 -0.00000 0.00001 -0.00001 0.00000 3.13399 D10 0.00769 0.00000 -0.00001 -0.00000 -0.00001 0.00768 D11 -3.13180 -0.00000 0.00000 -0.00001 -0.00001 -3.13181 D12 -0.00009 0.00000 -0.00001 0.00000 -0.00001 -0.00011 D13 3.12654 -0.00000 0.00001 0.00001 0.00002 3.12656 D14 0.00525 -0.00000 0.00001 -0.00000 0.00001 0.00525 D15 -3.13693 -0.00000 0.00000 0.00001 0.00001 -3.13692 D16 -0.00506 -0.00000 0.00001 -0.00000 0.00001 -0.00505 D17 3.13453 0.00000 0.00001 0.00000 0.00001 3.13454 D18 -3.12958 0.00000 -0.00001 -0.00001 -0.00002 -3.12961 D19 0.01001 0.00000 -0.00002 -0.00001 -0.00002 0.00998 D20 -0.87108 0.00000 0.00009 0.00008 0.00017 -0.87090 D21 -3.02770 0.00000 0.00010 0.00008 0.00017 -3.02753 D22 1.18538 -0.00000 0.00010 0.00007 0.00017 1.18555 D23 2.25191 -0.00000 0.00012 0.00009 0.00021 2.25212 D24 0.09529 -0.00000 0.00012 0.00009 0.00021 0.09550 D25 -1.97482 -0.00000 0.00013 0.00008 0.00021 -1.97461 D26 -0.00786 -0.00000 0.00001 -0.00003 -0.00002 -0.00788 D27 -3.12543 -0.00000 0.00002 -0.00002 0.00000 -3.12543 D28 0.00159 0.00000 -0.00000 0.00004 0.00004 0.00163 D29 -3.14057 0.00000 -0.00001 -0.00003 -0.00003 -3.14061 D30 1.14995 0.00000 0.00002 0.00001 0.00002 1.14997 D31 -1.35003 -0.00000 -0.00001 -0.00000 -0.00002 -1.35004 D32 -2.65863 0.00000 0.00001 0.00001 0.00002 -2.65861 D33 -3.01863 -0.00000 0.00001 0.00001 0.00002 -3.01861 D34 0.76458 -0.00000 -0.00002 -0.00000 -0.00002 0.76456 D35 -0.54402 0.00000 0.00000 0.00001 0.00001 -0.54400 D36 -0.92354 -0.00000 0.00000 0.00001 0.00001 -0.92353 D37 2.85967 -0.00000 -0.00002 -0.00000 -0.00003 2.85964 D38 1.55107 0.00000 -0.00000 0.00001 0.00001 1.55108 D39 -0.03825 0.00000 -0.00002 -0.00001 -0.00002 -0.03827 D40 -2.56380 0.00000 0.00006 0.00002 0.00008 -2.56372 D41 2.45034 0.00000 0.00001 0.00000 0.00001 2.45035 D42 -0.07521 0.00000 0.00008 0.00003 0.00011 -0.07509 D43 0.10049 -0.00000 -0.00000 -0.00000 -0.00001 0.10048 D44 2.67376 -0.00000 -0.00002 -0.00002 -0.00004 2.67371 D45 -2.36159 -0.00000 0.00001 -0.00001 -0.00000 -2.36159 D46 0.21168 -0.00000 -0.00002 -0.00002 -0.00004 0.21164 D47 -2.85306 0.00000 0.00006 0.00007 0.00013 -2.85293 D48 0.30295 0.00000 0.00008 0.00008 0.00015 0.30311 D49 -0.25769 -0.00000 -0.00001 0.00004 0.00003 -0.25766 D50 2.89833 -0.00000 0.00001 0.00005 0.00005 2.89838 D51 2.32125 0.00000 0.00005 0.00008 0.00013 2.32138 D52 -0.80592 0.00000 0.00007 0.00009 0.00016 -0.80576 D53 0.03124 0.00000 -0.00004 -0.00006 -0.00010 0.03114 D54 3.04263 -0.00000 -0.00006 -0.00008 -0.00014 3.04249 D55 -2.52033 0.00000 0.00004 -0.00003 0.00000 -2.52033 D56 0.49105 0.00000 0.00001 -0.00004 -0.00004 0.49102 D57 1.19198 0.00000 -0.00002 -0.00007 -0.00008 1.19189 D58 -2.07982 0.00000 -0.00004 -0.00008 -0.00012 -2.07995 D59 -0.21470 0.00000 -0.00002 -0.00001 -0.00003 -0.21473 D60 -2.56658 0.00000 -0.00004 -0.00002 -0.00005 -2.56664 D61 2.31337 0.00000 0.00003 0.00003 0.00007 2.31344 D62 -0.03852 0.00000 0.00002 0.00003 0.00004 -0.03847 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00001 3.13317 D64 -0.20398 0.00000 -0.00001 -0.00000 -0.00001 -0.20399 D65 -0.02298 -0.00000 -0.00002 -0.00001 -0.00003 -0.02302 D66 2.92305 -0.00000 -0.00003 -0.00001 -0.00004 2.92302 D67 -2.84883 0.00000 0.00001 -0.00003 -0.00002 -2.84884 D68 0.46906 0.00000 0.00003 -0.00001 0.00002 0.46908 D69 0.48439 -0.00000 0.00001 -0.00003 -0.00001 0.48438 D70 -2.48091 -0.00000 0.00003 -0.00001 0.00002 -2.48088 D71 -0.25721 0.00000 -0.00001 0.00002 0.00001 -0.25719 D72 2.69569 0.00000 -0.00002 -0.00000 -0.00003 2.69567 D73 2.76673 -0.00000 -0.00003 0.00000 -0.00003 2.76671 D74 -0.24014 -0.00000 -0.00000 0.00002 0.00001 -0.24013 D75 -0.09163 0.00000 0.00018 0.00009 0.00027 -0.09136 D76 3.02291 -0.00000 0.00016 0.00008 0.00024 3.02316 D77 1.24728 0.00000 0.00019 0.00010 0.00029 1.24757 D78 -1.92136 0.00000 0.00017 0.00009 0.00026 -1.92110 D79 -2.68824 0.00000 0.00021 0.00011 0.00031 -2.68792 D80 0.42631 0.00000 0.00019 0.00009 0.00028 0.42660 D81 0.00537 0.00000 -0.00001 -0.00003 -0.00004 0.00534 D82 -3.13560 0.00000 -0.00000 0.00004 0.00004 -3.13556 D83 3.14008 0.00000 -0.00001 -0.00013 -0.00014 3.13994 D84 -0.00089 -0.00000 -0.00001 -0.00006 -0.00006 -0.00095 D85 -3.14103 -0.00000 -0.00014 -0.00104 -0.00119 3.14097 D86 0.00056 -0.00000 -0.00014 -0.00105 -0.00120 -0.00064 D87 -0.00008 -0.00000 -0.00015 -0.00112 -0.00127 -0.00135 D88 3.14150 -0.00000 -0.00015 -0.00113 -0.00128 3.14022 D89 -3.14145 -0.00000 -0.00001 -0.00006 -0.00007 -3.14153 D90 0.00036 -0.00000 -0.00002 -0.00013 -0.00015 0.00021 D91 0.00015 0.00000 -0.00001 -0.00005 -0.00007 0.00008 D92 -3.14122 -0.00000 -0.00002 -0.00012 -0.00014 -3.14137 D93 -3.14148 0.00000 0.00001 0.00005 0.00006 -3.14142 D94 0.00006 -0.00000 0.00001 0.00005 0.00005 0.00012 D95 0.00011 0.00000 0.00001 0.00005 0.00005 0.00016 D96 -3.14154 -0.00000 0.00001 0.00004 0.00004 -3.14149 D97 -0.00025 -0.00000 0.00001 0.00003 0.00003 -0.00022 D98 3.14150 -0.00000 0.00000 -0.00001 -0.00001 3.14149 D99 3.14112 0.00000 0.00002 0.00009 0.00011 3.14123 D100 -0.00031 0.00000 0.00001 0.00006 0.00007 -0.00024 D101 0.00011 0.00000 0.00000 0.00001 0.00002 0.00012 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14154 0.00000 0.00001 0.00005 0.00005 -3.14159 D104 0.00017 0.00000 0.00001 0.00003 0.00004 0.00021 D105 0.00014 0.00000 -0.00001 -0.00002 -0.00003 0.00012 D106 3.14158 0.00000 -0.00000 -0.00001 -0.00002 3.14157 D107 3.14152 0.00000 -0.00000 -0.00001 -0.00001 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00001 -0.00001 -0.00026 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14150 -0.00000 -0.00000 -0.00002 -0.00002 3.14148 D112 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.003598 0.000006 NO RMS Displacement 0.000640 0.000004 NO Predicted change in Energy=-7.443752D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732760 5.276369 7.318921 2 9 0 -1.124395 7.878264 3.771653 3 9 0 3.833799 9.718441 3.960165 4 8 0 3.139198 5.677521 4.877677 5 1 0 3.376383 5.429759 3.958021 6 7 0 5.319176 7.406210 0.969653 7 7 0 4.495307 6.001927 2.519206 8 7 0 4.997175 7.113136 3.110222 9 7 0 2.016841 7.547624 8.471772 10 7 0 -0.447716 9.373978 15.437956 11 6 0 4.708738 6.227918 1.237307 12 6 0 5.478597 7.936295 2.169405 13 6 0 4.933972 7.260344 4.555023 14 6 0 3.530314 6.987494 5.059198 15 6 0 2.380671 8.044530 4.920353 16 6 0 1.044453 7.520212 4.566209 17 6 0 0.090634 8.347734 4.105343 18 6 0 0.283140 9.778304 4.193912 19 6 0 1.558593 10.217355 4.182523 20 6 0 2.589396 9.395907 4.384044 21 6 0 3.039329 7.615354 6.291277 22 6 0 2.290293 6.928052 7.363163 23 6 0 1.089839 5.482230 8.895447 24 6 0 1.333083 6.743734 9.357296 25 6 0 0.942582 7.293558 10.668630 26 6 0 0.246369 6.522542 11.606306 27 6 0 -0.113329 7.052183 12.832534 28 6 0 0.221307 8.374103 13.142962 29 6 0 0.916525 9.154603 12.215395 30 6 0 1.271100 8.614212 10.991271 31 6 0 -0.148947 8.927403 14.412700 32 1 0 4.414021 5.518663 0.477194 33 1 0 5.925366 8.892235 2.399047 34 1 0 0.837650 6.466589 4.694314 35 1 0 -0.579568 10.398464 4.431186 36 1 0 3.646277 8.420590 6.691163 37 1 0 0.580276 4.667367 9.387115 38 1 0 -0.020831 5.496402 11.382815 39 1 0 -0.652466 6.446805 13.551764 40 1 0 1.175703 10.179075 12.456267 41 1 0 1.809551 9.212418 10.267347 42 1 0 5.278467 8.257064 4.810756 43 1 0 5.595367 6.523029 5.016485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245598 0.000000 3 F 5.952109 5.292020 0.000000 4 O 2.845815 4.923899 4.201587 0.000000 5 H 3.744419 5.127077 4.313007 0.981535 0.000000 6 N 7.596829 7.042277 4.061517 4.797221 4.075677 7 N 5.585281 6.055602 4.040597 2.739828 1.910381 8 N 5.634116 6.204558 2.977157 2.938872 2.485858 9 N 2.562882 5.662845 5.326198 4.204104 5.167945 10 N 9.352197 11.781242 12.255191 11.749435 12.726724 11 C 6.837245 6.570540 4.512563 4.002336 3.132812 12 C 6.901015 6.794857 3.014669 4.231972 3.728428 13 C 4.671515 6.139977 2.757984 2.414674 2.476598 14 C 3.356412 4.910963 2.959399 1.379112 1.913850 15 C 3.719628 3.692241 2.415682 2.485944 2.958810 16 C 3.617461 2.337397 3.602769 2.807219 3.190264 17 C 4.738876 1.344637 3.988884 4.125564 4.396866 18 C 5.668730 2.402001 3.558848 5.043909 5.341689 19 C 5.854970 3.583097 2.339855 4.857123 5.125997 20 C 5.130099 4.058387 1.353603 3.791088 4.065855 21 C 2.869499 4.873831 3.238555 2.400715 3.214734 22 C 1.743805 5.045983 4.663590 2.908970 3.875495 23 C 1.714981 6.074297 7.059165 4.514475 5.441435 24 C 2.543202 6.206913 6.650676 4.946296 5.920623 25 C 3.989233 7.223750 7.696927 6.400924 7.377629 26 C 4.705739 8.068380 9.030332 7.372718 8.335912 27 C 6.079596 9.154464 10.070138 8.703354 9.673021 28 C 6.767562 9.480411 9.958970 9.170636 10.148241 29 C 6.299397 8.780158 8.773666 8.418579 9.386671 30 C 4.984022 7.642179 7.564601 7.034911 8.002472 31 C 8.197108 10.737042 11.213541 10.596711 11.574186 32 H 7.352354 6.862597 5.486883 4.584176 3.633284 33 H 7.406591 7.253367 2.737583 4.923488 4.573451 34 H 3.017682 2.587229 4.482234 2.439953 2.839421 35 H 6.318364 2.661433 4.490223 6.026265 6.368789 36 H 3.733865 5.619339 3.029510 3.327204 4.060539 37 H 2.444694 6.689482 8.096329 5.282378 6.154228 38 H 4.431561 8.051143 9.369072 7.234321 8.165358 39 H 6.775511 9.895573 11.082822 9.497805 10.454947 40 H 7.123142 9.273979 8.914113 9.030743 9.980941 41 H 4.918495 7.251348 6.643356 6.581185 7.521374 42 H 5.267587 6.497682 2.224004 3.351864 3.512654 43 H 4.666380 6.967171 3.798630 2.601330 2.690627 6 7 8 9 10 6 N 0.000000 7 N 2.247640 0.000000 8 N 2.184402 1.354974 0.000000 9 N 8.198000 6.630612 6.149585 0.000000 10 N 15.699074 14.237215 13.664965 7.611657 0.000000 11 C 1.353753 1.319049 2.091558 7.831055 15.431952 12 C 1.321291 2.197953 1.339587 7.201017 14.602827 13 C 3.608952 2.433226 1.453656 4.892148 12.323483 14 C 4.483272 2.890347 2.442534 3.774919 11.368318 15 C 4.964907 3.795974 3.315142 3.604423 10.972109 16 C 5.587618 4.289965 4.231976 4.024887 11.129145 17 C 6.169009 5.236390 5.156418 4.839025 11.391712 18 C 6.433066 5.899831 5.522647 5.126572 11.275023 19 C 5.689205 5.400069 4.754982 5.072979 11.463914 20 C 4.802985 4.316157 3.554021 4.522554 11.463572 21 C 5.793197 4.353336 3.768886 2.409280 9.945550 22 C 7.090821 5.402195 5.044698 1.299100 8.870261 23 C 9.187339 7.247327 7.169098 2.303191 7.766221 24 C 9.310229 7.570298 7.251756 1.377649 6.860309 25 C 10.641307 8.983500 8.579150 2.458611 5.385865 26 C 11.817471 10.044894 9.752047 3.743083 4.826383 27 C 13.052409 11.344923 10.983821 4.878455 3.505819 28 C 13.233085 11.694378 11.182792 5.072181 2.591204 29 C 12.202743 10.805699 10.184473 4.219928 3.506305 30 C 10.875616 9.433738 8.845779 2.835774 4.827481 31 C 14.592118 13.098958 12.550704 6.472175 1.157515 32 H 2.150501 2.099992 3.132930 8.589322 16.196430 33 H 2.149163 3.226978 2.128968 7.345920 14.521067 34 H 5.902548 4.280825 4.497668 4.102233 11.204057 35 H 7.465319 6.981372 6.605936 5.585246 11.055131 36 H 6.046754 4.896530 4.044441 2.566651 9.704437 37 H 10.040523 8.017274 8.055444 3.346259 7.734444 38 H 11.857360 9.960654 9.809690 4.102900 5.626899 39 H 13.960318 12.182562 11.890679 5.843228 3.488263 40 H 12.521959 11.278896 10.552355 4.848530 3.489146 41 H 10.100840 8.806488 8.111250 2.457356 5.644160 42 H 3.934423 3.309106 2.068699 4.954245 12.123284 43 H 4.151281 2.778143 2.083242 5.078843 12.379572 11 12 13 14 15 11 C 0.000000 12 C 2.092855 0.000000 13 C 3.481936 2.538641 0.000000 14 C 4.070932 3.612053 1.516211 0.000000 15 C 4.720678 4.144463 2.695879 1.567891 0.000000 16 C 5.116503 5.057611 3.898207 2.589658 1.478446 17 C 5.834906 5.739972 4.984230 3.819881 2.449580 18 C 6.397864 5.872342 5.301015 4.368235 2.816615 19 C 5.874804 4.962088 4.502872 3.884359 2.437494 20 C 4.942643 3.922063 3.175988 2.672379 1.468813 21 C 5.500411 4.800298 2.594279 1.467411 1.580334 22 C 6.623079 6.177132 3.871061 2.617144 2.687380 23 C 8.502917 8.397814 6.064514 4.789421 4.902347 24 C 8.808822 8.382915 6.024543 4.833311 4.740884 25 C 10.211238 9.655329 7.301267 6.185125 5.972834 26 C 11.292284 10.882555 8.499328 7.339285 7.181481 27 C 12.584953 12.072846 9.697204 8.585166 8.355082 28 C 12.903014 12.175784 9.859126 8.844176 8.507806 29 C 11.977679 11.100392 8.854908 7.920822 7.522873 30 C 10.613744 9.797343 7.528272 6.552843 6.197720 31 C 14.299487 13.511100 11.215568 10.236612 9.863219 32 H 1.080589 3.137171 4.464582 4.892153 5.500562 33 H 3.150938 1.079889 2.879959 4.054715 4.431755 34 H 5.195497 5.483939 4.174842 2.766753 2.218537 35 H 7.453892 6.919487 6.345255 5.377755 3.813568 36 H 5.973373 4.902880 2.750895 2.174977 2.208834 37 H 9.268165 9.315298 7.001951 5.728576 5.882059 38 H 11.217633 11.003805 8.618603 7.404197 7.350074 39 H 13.432657 13.014093 10.621275 9.482177 9.287298 40 H 12.408023 11.373851 9.223515 8.393272 7.924533 41 H 9.942543 8.981484 6.797297 5.919133 5.502771 42 H 4.148683 2.668273 1.085139 2.174757 2.907646 43 H 3.892992 3.180695 1.092714 2.117072 3.557876 16 17 18 19 20 16 C 0.000000 17 C 1.344232 0.000000 18 C 2.411883 1.446179 0.000000 19 C 2.772388 2.378307 1.348953 0.000000 20 C 2.436855 2.723996 2.345462 1.333396 0.000000 21 C 2.639023 3.742926 4.083365 3.661945 2.647706 22 C 3.118609 4.179401 4.711343 4.633722 3.880067 23 C 4.785158 5.670505 6.419615 6.697224 6.157783 24 C 4.862175 5.630232 6.080422 6.236600 5.774563 25 C 6.107478 6.701779 6.966405 7.141264 6.828461 26 C 7.155085 7.721401 8.095982 8.395602 8.118317 27 C 8.360121 8.825187 9.067233 9.361428 9.174679 28 C 8.658370 9.038602 9.058758 9.245290 9.130748 29 C 7.822892 8.191830 8.070587 8.128267 8.011665 30 C 6.521474 6.991460 6.966725 7.000841 6.782654 31 C 10.017873 10.326424 10.263253 10.451612 10.406342 32 H 5.663942 6.313381 7.001622 6.630283 5.798772 33 H 5.513833 6.103444 5.986767 4.899535 3.914409 34 H 1.081343 2.107992 3.394899 3.853562 3.427213 35 H 3.307568 2.181935 1.088652 2.160177 3.324106 36 H 3.477872 4.397087 4.403446 3.725596 2.718646 37 H 5.620971 6.456157 7.292415 7.671196 7.171218 38 H 7.190046 7.816913 8.373017 8.753639 8.426282 39 H 9.207167 9.664399 9.977156 10.338690 10.161395 40 H 8.327051 8.617953 8.320084 8.282687 8.232415 41 H 5.995991 6.455436 6.287827 6.172355 5.937599 42 H 4.304605 5.236357 5.258132 4.251456 2.951296 43 H 4.680592 5.870418 6.284361 5.535258 4.205861 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890043 2.424744 0.000000 24 C 3.615449 2.219638 1.365234 0.000000 25 C 4.864270 3.588319 2.539049 1.474583 0.000000 26 C 6.102819 4.727190 3.023648 2.507572 1.399434 27 C 7.283162 5.975519 4.406021 3.776841 2.419853 28 C 7.447317 6.306968 5.211397 4.269123 2.794661 29 C 6.478484 5.512615 4.953627 3.762252 2.420052 30 C 5.119989 4.128566 3.772883 2.484432 1.398624 31 C 8.822930 7.722906 6.621472 5.702801 4.228351 32 H 6.331624 7.342559 9.050884 9.478882 10.911761 33 H 5.010897 6.458655 8.787131 8.609434 9.786210 34 H 2.952515 3.073414 4.322277 4.697410 6.032191 35 H 4.929712 5.373672 6.847329 6.425095 7.131836 36 H 1.084758 2.125546 4.475288 3.907810 4.939677 37 H 4.931712 3.482992 1.079534 2.208824 2.944558 38 H 6.307004 4.852682 2.724113 2.737087 2.160554 39 H 8.228580 6.869513 5.064318 4.650175 3.402004 40 H 6.932017 6.144198 5.894673 4.629250 3.402381 41 H 4.457813 3.726088 4.039109 2.673877 2.143522 42 H 2.759977 4.148522 6.475261 6.207032 7.351389 43 H 3.058038 4.073629 6.035676 6.087562 7.361309 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406287 1.398506 0.000000 29 C 2.783495 2.421081 1.397458 0.000000 30 C 2.409030 2.783313 2.406136 1.384278 0.000000 31 C 3.716918 2.452478 1.433689 2.452550 3.717634 32 H 11.926200 13.247755 13.643829 12.776459 11.402026 33 H 11.074298 12.194642 12.175240 11.023521 9.775776 34 H 6.937462 8.214493 8.683210 7.987384 6.667220 35 H 8.196785 9.055253 8.979670 8.023677 7.045796 36 H 6.270613 7.329639 7.304675 6.205438 4.916287 37 H 2.911697 4.247275 5.289152 5.314839 4.316033 38 H 1.083655 2.128543 3.381998 3.867074 3.397519 39 H 2.144399 1.083717 2.155244 3.402909 3.867025 40 H 3.867341 3.403033 2.154146 1.083852 2.145719 41 H 3.387002 3.865781 3.390346 2.143765 1.082518 42 H 8.631922 9.740232 9.747523 8.640647 7.374639 43 H 8.487492 9.693288 9.916986 8.980036 7.666185 31 32 33 34 35 31 C 0.000000 32 H 15.054519 0.000000 33 H 13.462035 4.166374 0.000000 34 H 10.073530 5.610089 6.085793 0.000000 35 H 10.098519 8.023868 6.979433 4.187766 0.000000 36 H 8.618742 6.901016 4.882516 3.961554 5.184327 37 H 6.628437 9.736992 9.759744 5.032476 7.664981 38 H 4.579125 11.772892 11.295886 6.812804 8.524526 39 H 2.673595 14.052584 13.176916 8.981940 9.940114 40 H 2.673763 13.255351 11.196559 8.610734 8.217726 41 H 4.593572 10.783051 8.885528 6.288312 6.416804 42 H 11.050045 5.198642 2.576483 4.789594 6.248699 43 H 11.272401 4.796821 3.545845 4.768946 7.313781 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.634015 2.243089 0.000000 39 H 8.333238 4.693650 2.450830 0.000000 40 H 6.514018 6.336651 4.950901 4.297924 0.000000 41 H 4.097517 4.789928 4.289912 4.949499 2.475391 42 H 2.495339 7.476763 8.882329 10.717193 8.887105 43 H 3.194407 6.906303 8.551363 10.577912 9.394172 41 42 43 41 H 0.000000 42 H 6.536089 0.000000 43 H 7.009763 1.774719 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201982 0.0637631 0.0616373 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3971970773 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.001117 -0.000766 0.000510 Rot= 1.000000 0.000016 -0.000005 -0.000042 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2298 1570. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 212. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3307 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 6 cycles NFock= 6 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 -0.000001742 -0.000001465 0.000000154 2 9 0.000002483 0.000003481 0.000000163 3 9 0.000004082 0.000000096 -0.000000771 4 8 -0.000000019 0.000003054 -0.000003739 5 1 0.000000826 0.000001460 0.000002396 6 7 0.000002370 0.000002339 0.000001585 7 7 -0.000001565 -0.000001713 0.000000754 8 7 0.000002563 -0.000001731 0.000001137 9 7 0.000000252 0.000000756 0.000000468 10 7 -0.000003760 0.000006131 0.000012875 11 6 0.000001328 0.000000792 0.000002439 12 6 -0.000001999 0.000000673 -0.000005596 13 6 0.000000770 0.000000868 -0.000001669 14 6 -0.000004573 -0.000008194 0.000002387 15 6 0.000004920 0.000003420 -0.000001251 16 6 -0.000001391 0.000001897 -0.000000058 17 6 -0.000001118 -0.000004294 -0.000000451 18 6 0.000003680 0.000005965 0.000001509 19 6 0.000001174 0.000001474 0.000001161 20 6 -0.000003729 -0.000004250 0.000000694 21 6 0.000002865 0.000002866 -0.000002091 22 6 -0.000001471 -0.000000306 0.000000656 23 6 -0.000001391 -0.000000265 -0.000002238 24 6 -0.000000376 -0.000000740 0.000000519 25 6 -0.000000585 -0.000000654 -0.000000542 26 6 -0.000001251 -0.000001089 -0.000000910 27 6 -0.000002237 -0.000000844 0.000001492 28 6 0.000000288 0.000001122 -0.000000318 29 6 0.000000259 0.000000768 -0.000000005 30 6 -0.000000453 0.000000376 0.000000341 31 6 0.000001878 -0.000009044 -0.000013935 32 1 0.000000069 0.000000102 0.000000946 33 1 0.000001585 -0.000001261 0.000002188 34 1 0.000000510 0.000000832 -0.000000838 35 1 0.000000788 0.000000409 -0.000000862 36 1 -0.000000317 -0.000001076 0.000001698 37 1 -0.000001544 0.000001058 -0.000000633 38 1 -0.000001411 0.000000670 -0.000000486 39 1 -0.000001269 0.000000100 -0.000001018 40 1 0.000000090 -0.000001054 0.000000187 41 1 0.000000019 -0.000000744 0.000000296 42 1 0.000000640 -0.000000980 0.000000711 43 1 -0.000001240 -0.000001003 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013935 RMS 0.000002748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014861 RMS 0.000001322 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= 2.55D-10 DEPred=-7.44D-10 R=-3.42D-01 Trust test=-3.42D-01 RLast= 2.67D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00044 0.00200 0.00287 0.00751 0.01052 Eigenvalues --- 0.01329 0.01459 0.01529 0.01641 0.01805 Eigenvalues --- 0.01856 0.01889 0.01959 0.02096 0.02112 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02229 0.02235 0.02239 0.02273 0.02379 Eigenvalues --- 0.02414 0.02454 0.02532 0.02551 0.02602 Eigenvalues --- 0.02864 0.03587 0.04411 0.04729 0.05383 Eigenvalues --- 0.05622 0.05647 0.05889 0.06526 0.07091 Eigenvalues --- 0.08503 0.08743 0.09289 0.10051 0.12414 Eigenvalues --- 0.13037 0.15447 0.15858 0.15957 0.15998 Eigenvalues --- 0.16001 0.16003 0.16010 0.16074 0.16198 Eigenvalues --- 0.16555 0.17761 0.18442 0.20546 0.21157 Eigenvalues --- 0.22032 0.22738 0.22862 0.22974 0.23720 Eigenvalues --- 0.23976 0.24201 0.24393 0.24479 0.24998 Eigenvalues --- 0.25060 0.25741 0.25983 0.26204 0.28183 Eigenvalues --- 0.29179 0.30255 0.30683 0.31649 0.32498 Eigenvalues --- 0.33295 0.33709 0.34421 0.34996 0.35089 Eigenvalues --- 0.35288 0.35328 0.35355 0.35410 0.35476 Eigenvalues --- 0.35495 0.35609 0.35738 0.35825 0.35971 Eigenvalues --- 0.36017 0.36494 0.36653 0.40433 0.42201 Eigenvalues --- 0.42756 0.44177 0.44537 0.46075 0.46459 Eigenvalues --- 0.46918 0.47828 0.48353 0.49335 0.49930 Eigenvalues --- 0.50504 0.51069 0.51727 0.52463 0.53559 Eigenvalues --- 0.55345 0.56371 0.57722 0.58863 0.60959 Eigenvalues --- 0.64972 0.68027 1.43781 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-7.46910935D-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: 0.36826 0.63174 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040339 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29531 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55794 0.00000 0.00001 0.00000 0.00001 2.55794 R5 1.85483 -0.00000 -0.00001 0.00000 -0.00000 1.85483 R6 2.60614 -0.00000 -0.00000 -0.00001 -0.00001 2.60614 R7 2.55822 0.00000 0.00001 -0.00001 0.00000 2.55822 R8 2.49688 -0.00000 0.00000 -0.00001 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53145 0.00000 -0.00000 0.00001 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45495 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18739 0.00001 -0.00000 0.00001 0.00001 2.18739 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86522 0.00000 -0.00000 0.00001 0.00001 2.86523 R19 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96288 -0.00000 -0.00002 0.00001 -0.00002 2.96287 R22 2.77300 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79386 0.00000 -0.00000 0.00001 0.00001 2.79387 R24 2.77565 -0.00000 -0.00001 0.00000 -0.00001 2.77565 R25 2.98640 0.00000 0.00003 -0.00003 0.00001 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73288 0.00000 0.00000 0.00001 0.00001 2.73289 R29 2.54915 -0.00000 0.00000 -0.00001 -0.00001 2.54915 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00001 -0.00001 -0.00000 2.51975 R32 2.79167 0.00000 -0.00001 0.00001 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00001 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86979 -0.00000 0.00000 -0.00000 0.00000 1.86979 A3 1.79678 -0.00000 -0.00001 0.00001 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09494 -0.00000 -0.00001 -0.00000 -0.00001 2.09493 A7 2.28027 0.00000 0.00001 0.00000 0.00001 2.28028 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99789 0.00000 0.00000 -0.00000 0.00000 1.99789 A10 2.15940 -0.00000 -0.00001 0.00001 0.00000 2.15940 A11 2.12590 -0.00000 0.00000 -0.00001 -0.00001 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21199 0.00000 0.00000 0.00000 0.00001 2.21199 A14 2.14515 -0.00000 -0.00001 -0.00000 -0.00001 2.14514 A15 1.93106 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00001 -0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00001 0.00000 -0.00000 1.90190 A18 1.96149 -0.00000 -0.00000 0.00000 -0.00000 1.96149 A19 1.87391 -0.00000 0.00001 -0.00001 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97112 0.00000 -0.00000 0.00001 0.00001 1.97112 A22 2.00510 0.00000 -0.00001 0.00001 -0.00000 2.00510 A23 2.00649 0.00000 -0.00000 0.00001 0.00000 2.00650 A24 2.12709 -0.00000 -0.00001 -0.00000 -0.00001 2.12708 A25 2.10825 -0.00000 0.00000 -0.00001 -0.00001 2.10824 A26 2.03177 -0.00000 0.00002 -0.00000 0.00001 2.03179 A27 2.15126 0.00000 0.00002 -0.00000 0.00002 2.15128 A28 1.94686 -0.00000 -0.00000 -0.00001 -0.00001 1.94685 A29 2.08079 -0.00000 0.00000 -0.00001 -0.00000 2.08079 A30 2.10294 0.00000 -0.00003 0.00002 -0.00001 2.10292 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08291 -0.00000 0.00000 -0.00000 -0.00000 2.08291 A33 2.09988 0.00000 0.00000 0.00000 0.00001 2.09989 A34 2.10751 0.00000 0.00000 0.00001 0.00001 2.10752 A35 2.07243 -0.00000 0.00000 -0.00001 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03455 -0.00000 0.00001 -0.00002 -0.00001 2.03454 A38 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 A39 2.17209 0.00000 -0.00000 0.00002 0.00001 2.17210 A40 2.12840 -0.00000 -0.00002 0.00003 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00001 0.00001 2.05354 A42 2.11365 -0.00000 -0.00001 0.00001 -0.00000 2.11365 A43 2.10846 0.00000 0.00001 -0.00002 -0.00001 2.10845 A44 2.18928 0.00000 0.00001 -0.00001 -0.00000 2.18928 A45 2.02631 0.00000 0.00001 0.00000 0.00001 2.02632 A46 2.14654 0.00000 0.00001 -0.00000 0.00001 2.14654 A47 1.92986 0.00000 -0.00001 0.00002 0.00001 1.92987 A48 1.94076 -0.00000 -0.00001 -0.00001 -0.00001 1.94075 A49 1.98896 0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00001 -0.00000 0.00001 2.19490 A51 2.09905 -0.00000 -0.00001 0.00001 -0.00000 2.09904 A52 1.93382 0.00000 0.00001 -0.00001 0.00000 1.93382 A53 2.10020 0.00000 -0.00000 0.00001 0.00000 2.10021 A54 2.24914 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09397 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09392 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07644 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00001 0.00001 0.00922 D2 3.12522 0.00000 0.00002 -0.00000 0.00001 3.12524 D3 -0.00784 -0.00000 -0.00001 -0.00001 -0.00002 -0.00786 D4 3.14006 -0.00000 -0.00007 -0.00000 -0.00008 3.13998 D5 -0.81340 0.00000 0.00008 0.00004 0.00012 -0.81328 D6 1.73352 -0.00000 0.00006 0.00005 0.00011 1.73363 D7 2.95451 0.00000 0.00008 0.00004 0.00012 2.95463 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13399 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00768 0.00000 0.00001 0.00001 0.00001 0.00769 D11 -3.13181 -0.00000 0.00000 -0.00002 -0.00001 -3.13182 D12 -0.00011 0.00000 0.00001 0.00001 0.00001 -0.00009 D13 3.12656 0.00000 -0.00001 -0.00003 -0.00004 3.12652 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00001 0.00525 D15 -3.13692 -0.00000 -0.00000 -0.00000 -0.00001 -3.13693 D16 -0.00505 -0.00000 -0.00001 -0.00001 -0.00002 -0.00506 D17 3.13454 0.00000 -0.00001 0.00001 0.00001 3.13455 D18 -3.12961 -0.00000 0.00001 0.00003 0.00005 -3.12956 D19 0.00998 0.00000 0.00002 0.00005 0.00007 0.01005 D20 -0.87090 -0.00000 -0.00011 -0.00001 -0.00012 -0.87102 D21 -3.02753 0.00000 -0.00011 -0.00001 -0.00012 -3.02765 D22 1.18555 -0.00000 -0.00011 -0.00002 -0.00012 1.18542 D23 2.25212 -0.00000 -0.00013 -0.00005 -0.00019 2.25194 D24 0.09550 -0.00000 -0.00013 -0.00006 -0.00019 0.09531 D25 -1.97461 -0.00000 -0.00013 -0.00006 -0.00019 -1.97480 D26 -0.00788 -0.00000 0.00001 -0.00001 0.00001 -0.00787 D27 -3.12543 -0.00000 -0.00000 0.00000 0.00000 -3.12543 D28 0.00163 -0.00000 -0.00002 0.00000 -0.00002 0.00160 D29 -3.14061 0.00000 0.00002 0.00000 0.00002 -3.14058 D30 1.14997 -0.00000 -0.00001 -0.00003 -0.00004 1.14993 D31 -1.35004 -0.00000 0.00001 -0.00005 -0.00004 -1.35008 D32 -2.65861 0.00000 -0.00001 -0.00002 -0.00004 -2.65864 D33 -3.01861 -0.00000 -0.00001 -0.00003 -0.00004 -3.01865 D34 0.76456 -0.00000 0.00001 -0.00004 -0.00003 0.76453 D35 -0.54400 0.00000 -0.00001 -0.00002 -0.00003 -0.54403 D36 -0.92353 -0.00000 -0.00001 -0.00003 -0.00004 -0.92357 D37 2.85964 -0.00000 0.00002 -0.00005 -0.00003 2.85961 D38 1.55108 0.00000 -0.00001 -0.00003 -0.00003 1.55104 D39 -0.03827 0.00000 0.00001 0.00001 0.00002 -0.03825 D40 -2.56372 0.00000 -0.00005 0.00003 -0.00002 -2.56374 D41 2.45035 0.00000 -0.00001 0.00003 0.00002 2.45037 D42 -0.07509 0.00000 -0.00007 0.00005 -0.00002 -0.07511 D43 0.10048 -0.00000 0.00000 0.00000 0.00001 0.10049 D44 2.67371 -0.00000 0.00003 -0.00003 -0.00000 2.67371 D45 -2.36159 -0.00000 0.00000 -0.00000 -0.00000 -2.36159 D46 0.21164 -0.00000 0.00002 -0.00003 -0.00001 0.21163 D47 -2.85293 0.00000 -0.00008 -0.00000 -0.00008 -2.85302 D48 0.30311 -0.00000 -0.00010 0.00000 -0.00009 0.30301 D49 -0.25766 -0.00000 -0.00002 -0.00003 -0.00004 -0.25770 D50 2.89838 -0.00000 -0.00003 -0.00002 -0.00005 2.89833 D51 2.32138 -0.00000 -0.00009 -0.00001 -0.00009 2.32129 D52 -0.80576 -0.00000 -0.00010 0.00000 -0.00010 -0.80586 D53 0.03114 0.00000 0.00006 0.00004 0.00010 0.03124 D54 3.04249 0.00000 0.00009 0.00001 0.00010 3.04259 D55 -2.52033 0.00000 -0.00000 0.00006 0.00006 -2.52027 D56 0.49102 0.00000 0.00002 0.00003 0.00006 0.49107 D57 1.19189 0.00000 0.00005 0.00005 0.00010 1.19200 D58 -2.07995 0.00000 0.00008 0.00003 0.00010 -2.07984 D59 -0.21473 -0.00000 0.00002 0.00001 0.00003 -0.21470 D60 -2.56664 0.00000 0.00003 -0.00000 0.00003 -2.56661 D61 2.31344 -0.00000 -0.00004 0.00002 -0.00002 2.31341 D62 -0.03847 0.00000 -0.00003 0.00001 -0.00002 -0.03849 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20399 0.00000 0.00001 0.00001 0.00002 -0.20397 D65 -0.02302 0.00000 0.00002 -0.00001 0.00001 -0.02300 D66 2.92302 0.00000 0.00002 0.00000 0.00002 2.92304 D67 -2.84884 0.00000 0.00001 0.00000 0.00002 -2.84883 D68 0.46908 -0.00000 -0.00001 0.00001 -0.00000 0.46908 D69 0.48438 0.00000 0.00001 -0.00001 0.00000 0.48438 D70 -2.48088 -0.00000 -0.00001 -0.00000 -0.00001 -2.48090 D71 -0.25719 -0.00000 -0.00001 0.00002 0.00001 -0.25718 D72 2.69567 0.00000 0.00002 0.00001 0.00003 2.69569 D73 2.76671 -0.00000 0.00002 -0.00006 -0.00004 2.76666 D74 -0.24013 -0.00000 -0.00001 -0.00003 -0.00004 -0.24017 D75 -0.09136 -0.00000 -0.00017 0.00001 -0.00016 -0.09153 D76 3.02316 -0.00000 -0.00015 -0.00001 -0.00016 3.02300 D77 1.24757 -0.00000 -0.00018 0.00001 -0.00017 1.24740 D78 -1.92110 -0.00000 -0.00016 -0.00000 -0.00016 -1.92126 D79 -2.68792 -0.00000 -0.00020 0.00003 -0.00016 -2.68809 D80 0.42660 -0.00000 -0.00018 0.00002 -0.00016 0.42644 D81 0.00534 0.00000 0.00002 0.00001 0.00003 0.00537 D82 -3.13556 0.00000 -0.00003 0.00001 -0.00002 -3.13558 D83 3.13994 0.00000 0.00009 0.00000 0.00009 3.14003 D84 -0.00095 -0.00000 0.00004 0.00000 0.00004 -0.00091 D85 3.14097 0.00000 0.00075 -0.00001 0.00074 -3.14147 D86 -0.00064 0.00000 0.00076 -0.00001 0.00075 0.00011 D87 -0.00135 0.00000 0.00080 -0.00001 0.00080 -0.00056 D88 3.14022 0.00000 0.00081 -0.00001 0.00080 3.14103 D89 -3.14153 0.00000 0.00005 -0.00000 0.00005 -3.14148 D90 0.00021 0.00000 0.00010 -0.00000 0.00009 0.00030 D91 0.00008 -0.00000 0.00004 -0.00000 0.00004 0.00012 D92 -3.14137 -0.00000 0.00009 -0.00000 0.00009 -3.14128 D93 -3.14142 -0.00000 -0.00004 0.00000 -0.00004 -3.14146 D94 0.00012 -0.00000 -0.00003 0.00000 -0.00003 0.00008 D95 0.00016 0.00000 -0.00003 0.00000 -0.00003 0.00013 D96 -3.14149 0.00000 -0.00003 -0.00000 -0.00003 -3.14152 D97 -0.00022 0.00000 -0.00002 -0.00000 -0.00002 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14123 0.00000 -0.00007 0.00000 -0.00007 3.14117 D100 -0.00024 -0.00000 -0.00005 0.00000 -0.00004 -0.00029 D101 0.00012 -0.00000 -0.00001 0.00000 -0.00001 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 -3.14159 0.00000 -0.00003 0.00000 -0.00003 3.14156 D104 0.00021 -0.00000 -0.00002 0.00000 -0.00002 0.00018 D105 0.00012 -0.00000 0.00002 0.00000 0.00002 0.00013 D106 3.14157 -0.00000 0.00001 0.00000 0.00001 3.14158 D107 3.14151 0.00000 0.00001 -0.00000 0.00001 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00026 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14148 0.00000 0.00001 -0.00000 0.00001 3.14149 D112 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.002246 0.000006 NO RMS Displacement 0.000403 0.000004 NO Predicted change in Energy=-1.603573D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732285 5.276498 7.318722 2 9 0 -1.124366 7.878637 3.771534 3 9 0 3.833944 9.718411 3.960140 4 8 0 3.139062 5.677527 4.877623 5 1 0 3.376379 5.429730 3.958012 6 7 0 5.319231 7.406080 0.969725 7 7 0 4.495478 6.001742 2.519294 8 7 0 4.997242 7.113007 3.110296 9 7 0 2.016817 7.547597 8.471771 10 7 0 -0.447536 9.373905 15.438037 11 6 0 4.708903 6.227733 1.237394 12 6 0 5.478584 7.936201 2.169467 13 6 0 4.933959 7.260243 4.555089 14 6 0 3.530256 6.987467 5.059187 15 6 0 2.380698 8.044577 4.920293 16 6 0 1.044449 7.520371 4.566089 17 6 0 0.090691 8.347991 4.105277 18 6 0 0.283298 9.778547 4.193948 19 6 0 1.558783 10.217498 4.182591 20 6 0 2.589525 9.395958 4.384043 21 6 0 3.039254 7.615343 6.291254 22 6 0 2.290125 6.928074 7.363097 23 6 0 1.089432 5.482339 8.895277 24 6 0 1.332941 6.743749 9.357243 25 6 0 0.942549 7.293535 10.668626 26 6 0 0.246995 6.522283 11.606598 27 6 0 -0.112655 7.051907 12.832847 28 6 0 0.221390 8.374040 13.143007 29 6 0 0.915979 9.154767 12.215159 30 6 0 1.270501 8.614393 10.991013 31 6 0 -0.148816 8.927322 14.412767 32 1 0 4.414262 5.518434 0.477293 33 1 0 5.925266 8.892183 2.399104 34 1 0 0.837584 6.466748 4.694100 35 1 0 -0.579372 10.398749 4.431249 36 1 0 3.646230 8.420531 6.691190 37 1 0 0.579665 4.667553 9.386859 38 1 0 -0.019685 5.495957 11.383341 39 1 0 -0.651277 6.446345 13.552307 40 1 0 1.174706 10.179400 12.455828 41 1 0 1.808466 9.212773 10.266873 42 1 0 5.278486 8.256949 4.810831 43 1 0 5.595289 6.522902 5.016600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245391 0.000000 3 F 5.952111 5.291992 0.000000 4 O 2.845841 4.923936 4.201592 0.000000 5 H 3.744449 5.127244 4.313021 0.981534 0.000000 6 N 7.596780 7.042258 4.061470 4.797155 4.075597 7 N 5.585313 6.055864 4.040704 2.739835 1.910363 8 N 5.634142 6.204636 2.977185 2.938857 2.485807 9 N 2.562884 5.662936 5.326273 4.204104 5.167958 10 N 9.352200 11.781393 12.255279 11.749436 12.726737 11 C 6.837225 6.570721 4.512619 4.002298 3.132760 12 C 6.900986 6.794770 3.014569 4.231913 3.728345 13 C 4.671577 6.140006 2.758004 2.414679 2.476557 14 C 3.356428 4.910982 2.959423 1.379108 1.913847 15 C 3.719565 3.692243 2.415685 2.485933 2.958850 16 C 3.617329 2.337398 3.602754 2.807229 3.190366 17 C 4.738684 1.344634 3.988867 4.125586 4.397008 18 C 5.668529 2.402001 3.558843 5.043924 5.341818 19 C 5.854819 3.583089 2.339857 4.857128 5.126092 20 C 5.130024 4.058376 1.353605 3.791087 4.065907 21 C 2.869504 4.873813 3.238598 2.400717 3.214743 22 C 1.743806 5.045953 4.663632 2.908976 3.875511 23 C 1.714980 6.074199 7.059194 4.514491 5.441460 24 C 2.543201 6.206969 6.650740 4.946301 5.920641 25 C 3.989233 7.223875 7.697010 6.400927 7.377645 26 C 4.705736 8.068987 9.030490 7.372704 8.335922 27 C 6.079594 9.155022 10.070293 8.703343 9.673031 28 C 6.767561 9.480559 9.959062 9.170636 10.148254 29 C 6.299399 8.779882 8.773685 8.418595 9.386690 30 C 4.984026 7.641832 7.564606 7.034930 8.002494 31 C 8.197105 10.737191 11.213634 10.596710 11.574198 32 H 7.352325 6.862870 5.486966 4.584141 3.633245 33 H 7.406545 7.253148 2.737356 4.923414 4.573358 34 H 3.017586 2.587239 4.482207 2.439950 2.839492 35 H 6.318126 2.661429 4.490229 6.026271 6.368914 36 H 3.733889 5.619309 3.029581 3.327208 4.060539 37 H 2.444696 6.689295 8.096343 5.282402 6.154259 38 H 4.431557 8.052148 9.369284 7.234295 8.165363 39 H 6.775508 9.896403 11.083018 9.497784 10.454953 40 H 7.123145 9.273413 8.914076 9.030766 9.980962 41 H 4.918502 7.250576 6.643275 6.581220 7.521402 42 H 5.267651 6.497675 2.224016 3.351867 3.512618 43 H 4.666486 6.967207 3.798647 2.601350 2.690576 6 7 8 9 10 6 N 0.000000 7 N 2.247643 0.000000 8 N 2.184402 1.354975 0.000000 9 N 8.197966 6.630641 6.149570 0.000000 10 N 15.699045 14.237233 13.664936 7.611656 0.000000 11 C 1.353753 1.319049 2.091556 7.831064 15.431964 12 C 1.321288 2.197956 1.339589 7.200964 14.602769 13 C 3.608953 2.433218 1.453655 4.892104 12.323417 14 C 4.483232 2.890391 2.442537 3.774913 11.368309 15 C 4.964841 3.796086 3.315149 3.604496 10.972190 16 C 5.587545 4.290129 4.232003 4.024996 11.129280 17 C 6.168996 5.236637 5.156492 4.839097 11.391824 18 C 6.433105 5.900100 5.522741 5.126597 11.275079 19 C 5.689249 5.400309 4.755070 5.072991 11.463945 20 C 4.802966 4.316323 3.554068 4.522604 11.463639 21 C 5.793165 4.353387 3.768893 2.409278 9.945546 22 C 7.090781 5.402231 5.044700 1.299101 8.870262 23 C 9.187293 7.247350 7.169105 2.303191 7.766226 24 C 9.310190 7.570321 7.251745 1.377650 6.860312 25 C 10.641273 8.983520 8.579130 2.458612 5.385867 26 C 11.817434 10.044882 9.751972 3.743085 4.826391 27 C 13.052375 11.344915 10.983751 4.878458 3.505829 28 C 13.233055 11.694396 11.182767 5.072181 2.591207 29 C 12.202718 10.805748 10.184500 4.219929 3.506300 30 C 10.875590 9.433792 8.845816 2.835776 4.827477 31 C 14.592090 13.098976 12.550677 6.472175 1.157519 32 H 2.150503 2.099988 3.132926 8.589349 16.196469 33 H 2.149164 3.226979 2.128965 7.345826 14.520966 34 H 5.902413 4.280911 4.497648 4.102393 11.204253 35 H 7.465370 6.981643 6.606031 5.585256 11.055183 36 H 6.046751 4.896578 4.044460 2.566607 9.704390 37 H 10.040476 8.017300 8.055462 3.346259 7.734446 38 H 11.857318 9.960615 9.809571 4.102903 5.626908 39 H 13.960281 12.182534 11.890577 5.843230 3.488279 40 H 12.521939 11.278965 10.552417 4.848530 3.489136 41 H 10.100820 8.806573 8.111344 2.457359 5.644152 42 H 3.934429 3.309109 2.068701 4.954205 12.123219 43 H 4.151314 2.778080 2.083238 5.078746 12.379431 11 12 13 14 15 11 C 0.000000 12 C 2.092853 0.000000 13 C 3.481929 2.538647 0.000000 14 C 4.070934 3.612003 1.516214 0.000000 15 C 4.720721 4.144357 2.695866 1.567883 0.000000 16 C 5.116575 5.057497 3.898215 2.589666 1.478451 17 C 5.835077 5.739889 4.984252 3.819892 2.449580 18 C 6.398083 5.872287 5.301030 4.368238 2.816614 19 C 5.875003 4.962039 4.502880 3.884358 2.437486 20 C 4.942753 3.921977 3.175989 2.672382 1.468810 21 C 5.500426 4.800251 2.594276 1.467412 1.580339 22 C 6.623080 6.177086 3.871059 2.617146 2.687391 23 C 8.502902 8.397775 6.064533 4.789427 4.902339 24 C 8.808821 8.382865 6.024515 4.833309 4.740935 25 C 10.211243 9.655275 7.301219 6.185120 5.972911 26 C 11.292288 10.882469 8.499176 7.339263 7.181695 27 C 12.584959 12.072763 9.697061 8.585146 8.355280 28 C 12.903024 12.175730 9.859066 8.844169 8.507889 29 C 11.977693 11.100370 8.854946 7.920832 7.522832 30 C 10.613756 9.797325 7.528330 6.552857 6.197650 31 C 14.299498 13.511046 11.215505 10.236604 9.863302 32 H 1.080588 3.137169 4.464572 4.892165 5.500639 33 H 3.150937 1.079889 2.879963 4.054635 4.431568 34 H 5.195484 5.483790 4.174835 2.766753 2.218538 35 H 7.454122 6.919439 6.345264 5.377750 3.813569 36 H 5.973401 4.902864 2.750898 2.174984 2.208843 37 H 9.268147 9.315269 7.001994 5.728589 5.882025 38 H 11.217632 11.003692 8.618371 7.404161 7.350394 39 H 13.432662 13.013990 10.621075 9.482148 9.287566 40 H 12.408040 11.373853 9.223618 8.393291 7.924403 41 H 9.942559 8.981502 6.797466 5.919167 5.502549 42 H 4.148686 2.668281 1.085139 2.174759 2.907621 43 H 3.892968 3.180755 1.092713 2.117072 3.557859 16 17 18 19 20 16 C 0.000000 17 C 1.344231 0.000000 18 C 2.411887 1.446185 0.000000 19 C 2.772383 2.378304 1.348950 0.000000 20 C 2.436848 2.723989 2.345462 1.333395 0.000000 21 C 2.639027 3.742899 4.083312 3.661895 2.647697 22 C 3.118618 4.179362 4.711269 4.633659 3.880058 23 C 4.785130 5.670410 6.419482 6.697122 6.157753 24 C 4.862255 5.630268 6.080408 6.236582 5.774593 25 C 6.107601 6.701872 6.966445 7.141286 6.828521 26 C 7.155479 7.721882 8.096416 8.395909 8.118544 27 C 8.360481 8.825625 9.067631 9.361710 9.174892 28 C 8.658505 9.038713 9.058816 9.245324 9.130818 29 C 7.822789 8.191592 8.070268 8.128023 8.011574 30 C 6.521321 6.991157 6.966342 7.000548 6.782530 31 C 10.018007 10.326535 10.263312 10.451648 10.406413 32 H 5.664066 6.313630 7.001924 6.630550 5.798926 33 H 5.513626 6.103232 5.986561 4.899333 3.914197 34 H 1.081342 2.107993 3.394908 3.853557 3.427201 35 H 3.307573 2.181938 1.088652 2.160183 3.324113 36 H 3.477874 4.397052 4.403378 3.725533 2.718641 37 H 5.620891 6.455992 7.292217 7.671048 7.171159 38 H 7.190658 7.817704 8.373754 8.754160 8.426634 39 H 9.207667 9.665048 9.977770 10.339127 10.161697 40 H 8.326787 8.617473 8.319492 8.282235 8.232205 41 H 5.995572 6.454755 6.287023 6.171734 5.937280 42 H 4.304593 5.236346 5.258109 4.251427 2.951271 43 H 4.680604 5.870439 6.284364 5.535250 4.205852 21 22 23 24 25 21 C 0.000000 22 C 1.477288 0.000000 23 C 3.890045 2.424745 0.000000 24 C 3.615448 2.219639 1.365234 0.000000 25 C 4.864270 3.588321 2.539049 1.474583 0.000000 26 C 6.102817 4.727193 3.023648 2.507574 1.399434 27 C 7.283161 5.975521 4.406020 3.776842 2.419854 28 C 7.447315 6.306968 5.211396 4.269123 2.794660 29 C 6.478486 5.512617 4.953628 3.762253 2.420053 30 C 5.119992 4.128569 3.772885 2.484434 1.398625 31 C 8.822928 7.722906 6.621469 5.702799 4.228348 32 H 6.331651 7.342570 9.050870 9.478894 10.911784 33 H 5.010810 6.458576 8.787069 8.609350 9.786120 34 H 2.952546 3.073474 4.322312 4.697554 6.032376 35 H 4.929648 5.373577 6.847156 6.425059 7.131863 36 H 1.084757 2.125537 4.475287 3.907780 4.939637 37 H 4.931715 3.482994 1.079533 2.208822 2.944553 38 H 6.307001 4.852685 2.724113 2.737089 2.160555 39 H 8.228577 6.869515 5.064317 4.650176 3.402004 40 H 6.932020 6.144199 5.894673 4.629250 3.402382 41 H 4.457821 3.726092 4.039112 2.673879 2.143524 42 H 2.759977 4.148527 6.475287 6.207009 7.351346 43 H 3.058019 4.073612 6.035698 6.087492 7.361199 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783497 2.421083 1.397458 0.000000 30 C 2.409032 2.783314 2.406135 1.384278 0.000000 31 C 3.716915 2.452475 1.433688 2.452549 3.717632 32 H 11.926242 13.247801 13.643862 12.776478 11.402039 33 H 11.074165 12.194511 12.175144 11.023468 9.775730 34 H 6.937904 8.214899 8.683404 7.987361 6.667152 35 H 8.197286 9.055718 8.979722 8.023268 7.045315 36 H 6.270517 7.329550 7.304632 6.205451 4.916315 37 H 2.911689 4.247268 5.289145 5.314836 4.316030 38 H 1.083654 2.128542 3.381997 3.867076 3.397521 39 H 2.144398 1.083717 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387004 3.865782 3.390344 2.143763 1.082517 42 H 8.631768 9.740086 9.747466 8.640696 7.374711 43 H 8.487186 9.692997 9.916854 8.980084 7.666272 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461939 4.166374 0.000000 34 H 10.073723 5.610114 6.085578 0.000000 35 H 10.098573 8.024190 6.979232 4.187779 0.000000 36 H 8.618699 6.901054 4.882464 3.961582 5.184245 37 H 6.628429 9.736965 9.759696 5.032456 7.664728 38 H 4.579122 11.772947 11.295721 6.813464 8.525386 39 H 2.673594 14.052640 13.176759 8.982481 9.940844 40 H 2.673765 13.255361 11.196537 8.610566 8.216980 41 H 4.593569 10.783050 8.885528 6.288010 6.415825 42 H 11.049986 5.198644 2.576484 4.789579 6.248672 43 H 11.272263 4.796779 3.545936 4.768954 7.313772 36 37 38 39 40 36 H 0.000000 37 H 5.545746 0.000000 38 H 6.633879 2.243082 0.000000 39 H 8.333122 4.693643 2.450829 0.000000 40 H 6.514069 6.336647 4.950902 4.297927 0.000000 41 H 4.097625 4.789927 4.289914 4.949499 2.475387 42 H 2.495349 7.476812 8.882094 10.716986 8.887227 43 H 3.194382 6.906371 8.550903 10.577511 9.394340 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010049 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201938 0.0637632 0.0616368 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3961593421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000727 0.000490 -0.000327 Rot= 1.000000 -0.000010 0.000003 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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1155 225. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 6 cycles NFock= 6 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 -0.000001213 -0.000001010 -0.000000181 2 9 0.000001390 0.000002457 -0.000000145 3 9 0.000002428 -0.000000025 0.000000001 4 8 0.000000521 0.000001177 -0.000002236 5 1 -0.000000267 0.000000037 0.000000803 6 7 0.000001607 0.000001004 0.000000467 7 7 -0.000000465 -0.000000220 0.000000525 8 7 0.000001027 -0.000000754 0.000000998 9 7 -0.000000510 0.000000111 -0.000000308 10 7 -0.000001570 0.000001452 0.000003983 11 6 0.000000504 -0.000000065 0.000001202 12 6 0.000000002 -0.000000510 -0.000001551 13 6 0.000000312 0.000000303 -0.000000623 14 6 -0.000002923 -0.000004084 0.000001228 15 6 0.000002829 0.000002947 0.000000081 16 6 -0.000000498 0.000001503 -0.000000274 17 6 0.000000027 -0.000001060 -0.000000468 18 6 0.000002399 0.000003004 0.000000349 19 6 0.000001440 0.000001416 0.000000429 20 6 -0.000001280 -0.000001819 0.000000859 21 6 0.000001792 0.000000903 -0.000001047 22 6 -0.000001024 -0.000000026 0.000000644 23 6 -0.000000700 0.000000152 -0.000001442 24 6 -0.000000855 -0.000000247 0.000000221 25 6 -0.000000584 -0.000000151 -0.000000372 26 6 -0.000001082 -0.000000317 -0.000001096 27 6 -0.000001556 -0.000000027 0.000000664 28 6 -0.000000467 -0.000000064 0.000000012 29 6 -0.000000151 0.000000150 0.000000411 30 6 -0.000000314 -0.000000857 -0.000000028 31 6 0.000000098 -0.000003152 -0.000004696 32 1 0.000000132 0.000000229 0.000000249 33 1 0.000001304 -0.000000842 0.000001460 34 1 0.000000068 0.000000886 -0.000000567 35 1 0.000001333 0.000001030 -0.000000012 36 1 0.000000320 -0.000000887 0.000001152 37 1 -0.000001550 0.000000454 -0.000000770 38 1 -0.000001526 0.000000288 -0.000000644 39 1 -0.000001405 0.000000042 -0.000000800 40 1 0.000000084 -0.000000929 0.000000315 41 1 0.000000120 -0.000000585 0.000000135 42 1 0.000000515 -0.000000780 0.000000654 43 1 -0.000000313 -0.000001134 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004696 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004615 RMS 0.000000489 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= -1.77D-09 DEPred=-1.60D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.71D-03 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00187 0.00281 0.00648 0.01041 Eigenvalues --- 0.01309 0.01459 0.01529 0.01684 0.01806 Eigenvalues --- 0.01855 0.01890 0.01944 0.02095 0.02101 Eigenvalues --- 0.02120 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02230 0.02235 0.02239 0.02281 0.02380 Eigenvalues --- 0.02410 0.02458 0.02530 0.02553 0.02604 Eigenvalues --- 0.02843 0.03606 0.04379 0.04620 0.05429 Eigenvalues --- 0.05640 0.05671 0.05859 0.06489 0.07147 Eigenvalues --- 0.08587 0.08646 0.09193 0.10068 0.12319 Eigenvalues --- 0.13012 0.15064 0.15859 0.15971 0.15989 Eigenvalues --- 0.16000 0.16001 0.16009 0.16013 0.16155 Eigenvalues --- 0.16771 0.17762 0.18635 0.20405 0.21150 Eigenvalues --- 0.22041 0.22749 0.22845 0.22968 0.23749 Eigenvalues --- 0.23973 0.24140 0.24385 0.24553 0.25001 Eigenvalues --- 0.25077 0.25701 0.25939 0.26265 0.28477 Eigenvalues --- 0.29297 0.30092 0.30890 0.31850 0.32485 Eigenvalues --- 0.33268 0.33829 0.34425 0.35002 0.35080 Eigenvalues --- 0.35269 0.35325 0.35360 0.35411 0.35475 Eigenvalues --- 0.35499 0.35606 0.35744 0.35819 0.35972 Eigenvalues --- 0.36040 0.36532 0.36681 0.40393 0.42210 Eigenvalues --- 0.42756 0.43864 0.44412 0.46036 0.46534 Eigenvalues --- 0.46920 0.47902 0.48329 0.49373 0.49965 Eigenvalues --- 0.50340 0.51253 0.51703 0.52628 0.53744 Eigenvalues --- 0.55654 0.56374 0.58354 0.60091 0.61437 Eigenvalues --- 0.64992 0.68532 1.35271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.30894102D-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: 1.00322 -0.00322 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55794 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60614 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55822 0.00000 0.00000 -0.00000 -0.00000 2.55822 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45495 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18739 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77565 -0.00000 -0.00000 -0.00000 -0.00000 2.77565 R25 2.98641 0.00000 0.00000 -0.00001 -0.00001 2.98640 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73289 0.00000 0.00000 0.00000 0.00001 2.73290 R29 2.54915 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 -0.00000 -0.00000 2.61590 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86979 0.00000 0.00000 -0.00000 -0.00000 1.86979 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09493 A7 2.28028 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99789 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21199 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14514 -0.00000 -0.00000 -0.00000 -0.00000 2.14514 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96149 0.00000 -0.00000 -0.00000 -0.00000 1.96149 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87390 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97112 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00510 0.00000 -0.00000 0.00001 0.00001 2.00510 A23 2.00650 0.00000 0.00000 0.00001 0.00001 2.00650 A24 2.12708 -0.00000 -0.00000 -0.00001 -0.00001 2.12707 A25 2.10824 -0.00000 -0.00000 -0.00001 -0.00001 2.10824 A26 2.03179 -0.00000 0.00000 -0.00000 -0.00000 2.03179 A27 2.15128 0.00000 0.00000 0.00000 0.00000 2.15128 A28 1.94685 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08079 0.00000 -0.00000 -0.00001 -0.00001 2.08078 A30 2.10292 0.00000 -0.00000 0.00001 0.00001 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08291 -0.00000 -0.00000 -0.00000 -0.00000 2.08291 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00001 -0.00001 2.03453 A38 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06164 A39 2.17210 0.00000 0.00000 0.00001 0.00001 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A46 2.14654 0.00000 0.00000 -0.00000 -0.00000 2.14654 A47 1.92987 -0.00000 0.00000 0.00001 0.00001 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 -0.00000 0.00000 0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07644 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12524 -0.00000 0.00000 -0.00001 -0.00001 3.12523 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81328 0.00000 0.00000 0.00002 0.00002 -0.81326 D6 1.73363 -0.00000 0.00000 0.00002 0.00002 1.73365 D7 2.95463 0.00000 0.00000 0.00002 0.00002 2.95465 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00769 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13182 -0.00000 -0.00000 -0.00001 -0.00001 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00506 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00001 0.00001 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01005 0.00000 0.00000 0.00001 0.00001 0.01006 D20 -0.87102 0.00000 -0.00000 0.00000 0.00000 -0.87102 D21 -3.02765 0.00000 -0.00000 0.00000 0.00000 -3.02765 D22 1.18542 -0.00000 -0.00000 -0.00000 -0.00000 1.18542 D23 2.25194 -0.00000 -0.00000 -0.00001 -0.00001 2.25193 D24 0.09531 -0.00000 -0.00000 -0.00001 -0.00001 0.09530 D25 -1.97480 -0.00000 -0.00000 -0.00001 -0.00001 -1.97481 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12543 0.00000 0.00000 0.00001 0.00001 -3.12542 D28 0.00160 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14993 -0.00000 -0.00000 -0.00002 -0.00002 1.14991 D31 -1.35008 -0.00000 -0.00000 -0.00002 -0.00002 -1.35010 D32 -2.65864 0.00000 -0.00000 -0.00001 -0.00001 -2.65866 D33 -3.01865 -0.00000 -0.00000 -0.00002 -0.00002 -3.01866 D34 0.76453 -0.00000 -0.00000 -0.00002 -0.00002 0.76451 D35 -0.54403 0.00000 -0.00000 -0.00001 -0.00001 -0.54404 D36 -0.92357 -0.00000 -0.00000 -0.00002 -0.00002 -0.92359 D37 2.85961 -0.00000 -0.00000 -0.00002 -0.00002 2.85959 D38 1.55104 0.00000 -0.00000 -0.00001 -0.00001 1.55103 D39 -0.03825 0.00000 0.00000 0.00001 0.00001 -0.03824 D40 -2.56374 0.00000 -0.00000 0.00002 0.00002 -2.56372 D41 2.45037 0.00000 0.00000 0.00002 0.00002 2.45038 D42 -0.07511 0.00000 -0.00000 0.00003 0.00003 -0.07509 D43 0.10049 -0.00000 0.00000 -0.00001 -0.00001 0.10048 D44 2.67371 -0.00000 -0.00000 -0.00001 -0.00001 2.67370 D45 -2.36159 -0.00000 -0.00000 -0.00001 -0.00001 -2.36160 D46 0.21163 -0.00000 -0.00000 -0.00002 -0.00002 0.21162 D47 -2.85302 -0.00000 -0.00000 -0.00001 -0.00001 -2.85302 D48 0.30301 -0.00000 -0.00000 -0.00000 -0.00000 0.30301 D49 -0.25770 -0.00000 -0.00000 -0.00001 -0.00001 -0.25772 D50 2.89833 -0.00000 -0.00000 -0.00001 -0.00001 2.89832 D51 2.32129 0.00000 -0.00000 -0.00000 -0.00000 2.32129 D52 -0.80586 0.00000 -0.00000 -0.00000 -0.00000 -0.80586 D53 0.03124 0.00000 0.00000 0.00002 0.00002 0.03126 D54 3.04259 0.00000 0.00000 0.00001 0.00001 3.04260 D55 -2.52027 0.00000 0.00000 0.00003 0.00003 -2.52025 D56 0.49107 0.00000 0.00000 0.00002 0.00002 0.49109 D57 1.19200 0.00000 0.00000 0.00003 0.00003 1.19203 D58 -2.07984 0.00000 0.00000 0.00002 0.00002 -2.07983 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56661 0.00000 0.00000 0.00000 0.00000 -2.56661 D61 2.31341 -0.00000 -0.00000 0.00001 0.00001 2.31342 D62 -0.03849 0.00000 -0.00000 0.00000 0.00000 -0.03849 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 0.00000 0.00000 0.00000 0.00000 2.92304 D67 -2.84883 0.00000 0.00000 0.00000 0.00000 -2.84883 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76666 -0.00000 -0.00000 -0.00002 -0.00002 2.76664 D74 -0.24017 -0.00000 -0.00000 -0.00001 -0.00001 -0.24018 D75 -0.09153 0.00000 -0.00000 0.00004 0.00004 -0.09149 D76 3.02300 0.00000 -0.00000 0.00003 0.00003 3.02303 D77 1.24740 0.00000 -0.00000 0.00004 0.00004 1.24743 D78 -1.92126 0.00000 -0.00000 0.00003 0.00003 -1.92124 D79 -2.68809 0.00000 -0.00000 0.00004 0.00004 -2.68804 D80 0.42644 0.00000 -0.00000 0.00003 0.00003 0.42647 D81 0.00537 0.00000 0.00000 0.00000 0.00000 0.00537 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D86 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D87 -0.00056 -0.00000 0.00000 0.00000 0.00000 -0.00055 D88 3.14103 -0.00000 0.00000 0.00000 0.00000 3.14103 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14116 D100 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 -0.00000 0.00000 0.00000 3.14156 D104 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.348395D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732327 5.276483 7.318733 2 9 0 -1.124378 7.878682 3.771600 3 9 0 3.833944 9.718396 3.960089 4 8 0 3.139058 5.677529 4.877607 5 1 0 3.376383 5.429734 3.957997 6 7 0 5.319221 7.406061 0.969711 7 7 0 4.495481 6.001727 2.519291 8 7 0 4.997242 7.112996 3.110285 9 7 0 2.016817 7.547596 8.471765 10 7 0 -0.447574 9.373916 15.438015 11 6 0 4.708900 6.227713 1.237389 12 6 0 5.478575 7.936190 2.169448 13 6 0 4.933959 7.260241 4.555077 14 6 0 3.530257 6.987463 5.059180 15 6 0 2.380708 8.044587 4.920304 16 6 0 1.044447 7.520391 4.566117 17 6 0 0.090689 8.348020 4.105325 18 6 0 0.283310 9.778578 4.193999 19 6 0 1.558798 10.217512 4.182618 20 6 0 2.589537 9.395961 4.384042 21 6 0 3.039271 7.615339 6.291253 22 6 0 2.290139 6.928070 7.363097 23 6 0 1.089465 5.482326 8.895284 24 6 0 1.332951 6.743743 9.357241 25 6 0 0.942547 7.293531 10.668620 26 6 0 0.247007 6.522273 11.606597 27 6 0 -0.112653 7.051899 12.832842 28 6 0 0.221366 8.374041 13.142992 29 6 0 0.915940 9.154775 12.215139 30 6 0 1.270474 8.614399 10.990997 31 6 0 -0.148851 8.927324 14.412746 32 1 0 4.414260 5.518406 0.477296 33 1 0 5.925257 8.892173 2.399082 34 1 0 0.837578 6.466769 4.694127 35 1 0 -0.579353 10.398783 4.431318 36 1 0 3.646261 8.420513 6.691196 37 1 0 0.579708 4.667536 9.386871 38 1 0 -0.019653 5.495940 11.383348 39 1 0 -0.651265 6.446333 13.552307 40 1 0 1.174648 10.179414 12.455800 41 1 0 1.808428 9.212782 10.266852 42 1 0 5.278484 8.256950 4.810813 43 1 0 5.595290 6.522905 5.016592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245413 0.000000 3 F 5.952132 5.291979 0.000000 4 O 2.845843 4.923943 4.201585 0.000000 5 H 3.744456 5.127274 4.313002 0.981534 0.000000 6 N 7.596775 7.042296 4.061441 4.797144 4.075579 7 N 5.585305 6.055911 4.040688 2.739825 1.910348 8 N 5.634136 6.204664 2.977169 2.938851 2.485794 9 N 2.562884 5.662885 5.326306 4.204111 5.167965 10 N 9.352201 11.781299 12.255319 11.749443 12.726744 11 C 6.837219 6.570773 4.512595 4.002286 3.132743 12 C 6.900982 6.794791 3.014542 4.231905 3.728329 13 C 4.671567 6.140013 2.758000 2.414680 2.476551 14 C 3.356424 4.910984 2.959429 1.379106 1.913844 15 C 3.719578 3.692245 2.415687 2.485936 2.958860 16 C 3.617347 2.337399 3.602747 2.807233 3.190388 17 C 4.738703 1.344633 3.988857 4.125590 4.397031 18 C 5.668551 2.402001 3.558840 5.043929 5.341838 19 C 5.854835 3.583084 2.339857 4.857126 5.126098 20 C 5.130041 4.058373 1.353606 3.791084 4.065907 21 C 2.869506 4.873805 3.238623 2.400721 3.214747 22 C 1.743807 5.045933 4.663659 2.908982 3.875518 23 C 1.714980 6.074188 7.059221 4.514494 5.441467 24 C 2.543201 6.206926 6.650772 4.946307 5.920648 25 C 3.989233 7.223812 7.697047 6.400933 7.377652 26 C 4.705736 8.068936 9.030527 7.372710 8.335929 27 C 6.079594 9.154958 10.070332 8.703349 9.673038 28 C 6.767560 9.480474 9.959102 9.170643 10.148261 29 C 6.299399 8.779786 8.773726 8.418602 9.386698 30 C 4.984026 7.641746 7.564645 7.034937 8.002501 31 C 8.197103 10.737099 11.213675 10.596716 11.574204 32 H 7.352316 6.862934 5.486942 4.584125 3.633226 33 H 7.406540 7.253159 2.737330 4.923406 4.573342 34 H 3.017601 2.587243 4.482198 2.439954 2.839517 35 H 6.318147 2.661426 4.490231 6.026275 6.368934 36 H 3.733882 5.619308 3.029631 3.327210 4.060538 37 H 2.444697 6.689292 8.096369 5.282406 6.154268 38 H 4.431557 8.052117 9.369318 7.234300 8.165371 39 H 6.775508 9.896347 11.083056 9.497790 10.454960 40 H 7.123145 9.273306 8.914118 9.030774 9.980969 41 H 4.918501 7.250481 6.643314 6.581228 7.521409 42 H 5.267644 6.497669 2.224017 3.351868 3.512610 43 H 4.666465 6.967215 3.798645 2.601357 2.690576 6 7 8 9 10 6 N 0.000000 7 N 2.247643 0.000000 8 N 2.184402 1.354975 0.000000 9 N 8.197970 6.630643 6.149576 0.000000 10 N 15.699051 14.237235 13.664945 7.611656 0.000000 11 C 1.353753 1.319049 2.091556 7.831066 15.431966 12 C 1.321287 2.197957 1.339591 7.200970 14.602779 13 C 3.608953 2.433217 1.453654 4.892110 12.323427 14 C 4.483233 2.890392 2.442539 3.774915 11.368311 15 C 4.964852 3.796103 3.315159 3.604482 10.972171 16 C 5.587566 4.290159 4.232021 4.024963 11.129234 17 C 6.169028 5.236677 5.156516 4.839054 11.391754 18 C 6.433139 5.900138 5.522764 5.126559 11.275009 19 C 5.689272 5.400334 4.755083 5.072968 11.463905 20 C 4.802972 4.316335 3.554073 4.522603 11.463631 21 C 5.793167 4.353388 3.768894 2.409280 9.945548 22 C 7.090782 5.402231 5.044702 1.299101 8.870261 23 C 9.187290 7.247345 7.169102 2.303192 7.766228 24 C 9.310192 7.570320 7.251747 1.377650 6.860312 25 C 10.641277 8.983521 8.579136 2.458613 5.385867 26 C 11.817436 10.044881 9.751975 3.743086 4.826393 27 C 13.052378 11.344915 10.983756 4.878458 3.505832 28 C 13.233060 11.694398 11.182774 5.072181 2.591208 29 C 12.202726 10.805752 10.184510 4.219929 3.506298 30 C 10.875597 9.433797 8.845826 2.835776 4.827476 31 C 14.592096 13.098978 12.550686 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589347 16.196466 33 H 2.149165 3.226978 2.128964 7.345833 14.520978 34 H 5.902429 4.280938 4.497663 4.102358 11.204207 35 H 7.465406 6.981682 6.606053 5.585210 11.055093 36 H 6.046759 4.896579 4.044462 2.566612 9.704396 37 H 10.040473 8.017294 8.055459 3.346259 7.734446 38 H 11.857317 9.960610 9.809571 4.102904 5.626911 39 H 13.960283 12.182532 11.890580 5.843231 3.488284 40 H 12.521949 11.278972 10.552431 4.848530 3.489131 41 H 10.100829 8.806579 8.111356 2.457358 5.644150 42 H 3.934430 3.309108 2.068701 4.954212 12.123232 43 H 4.151317 2.778079 2.083238 5.078748 12.379439 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481928 2.538649 0.000000 14 C 4.070934 3.612005 1.516215 0.000000 15 C 4.720738 4.144362 2.695863 1.567884 0.000000 16 C 5.116606 5.057509 3.898218 2.589667 1.478453 17 C 5.835121 5.739907 4.984256 3.819893 2.449582 18 C 6.398127 5.872306 5.301032 4.368241 2.816616 19 C 5.875033 4.962049 4.502876 3.884357 2.437482 20 C 4.942765 3.921976 3.175983 2.672383 1.468809 21 C 5.500428 4.800253 2.594272 1.467413 1.580336 22 C 6.623081 6.177088 3.871059 2.617146 2.687387 23 C 8.502897 8.397774 6.064530 4.789425 4.902342 24 C 8.808820 8.382869 6.024517 4.833309 4.740928 25 C 10.211243 9.655282 7.301225 6.185122 5.972900 26 C 11.292286 10.882475 8.499180 7.339265 7.181688 27 C 12.584959 12.072770 9.697067 8.585148 8.355271 28 C 12.903025 12.175739 9.859075 8.844171 8.507873 29 C 11.977697 11.100382 8.854958 7.920836 7.522811 30 C 10.613760 9.797337 7.528342 6.552861 6.197630 31 C 14.299500 13.511056 11.215515 10.236606 9.863284 32 H 1.080588 3.137168 4.464569 4.892162 5.500658 33 H 3.150937 1.079888 2.879963 4.054635 4.431567 34 H 5.195509 5.483799 4.174838 2.766750 2.218539 35 H 7.454168 6.919458 6.345264 5.377751 3.813569 36 H 5.973406 4.902871 2.750891 2.174986 2.208847 37 H 9.268141 9.315267 7.001990 5.728587 5.882031 38 H 11.217628 11.003694 8.618371 7.404161 7.350393 39 H 13.432660 13.013996 10.621079 9.482149 9.287559 40 H 12.408046 11.373868 9.223633 8.393297 7.924378 41 H 9.942564 8.981515 6.797480 5.919171 5.502523 42 H 4.148685 2.668283 1.085139 2.174760 2.907609 43 H 3.892968 3.180760 1.092713 2.117071 3.557854 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411889 1.446188 0.000000 19 C 2.772379 2.378301 1.348948 0.000000 20 C 2.436846 2.723987 2.345463 1.333394 0.000000 21 C 2.639021 3.742892 4.083307 3.661891 2.647703 22 C 3.118604 4.179344 4.711257 4.633652 3.880064 23 C 4.785125 5.670403 6.419482 6.697124 6.157764 24 C 4.862231 5.630235 6.080381 6.236569 5.774597 25 C 6.107568 6.701825 6.966403 7.141263 6.828521 26 C 7.155454 7.721844 8.096385 8.395895 8.118549 27 C 8.360449 8.825579 9.067589 9.361689 9.174894 28 C 8.658462 9.038649 9.058755 9.245291 9.130813 29 C 7.822740 8.191518 8.070194 8.127980 8.011565 30 C 6.521275 6.991089 6.966275 7.000509 6.782523 31 C 10.017961 10.326467 10.263245 10.451611 10.406407 32 H 5.664101 6.313682 7.001978 6.630586 5.798941 33 H 5.513631 6.103241 5.986569 4.899335 3.914191 34 H 1.081342 2.107993 3.394910 3.853552 3.427197 35 H 3.307573 2.181938 1.088651 2.160185 3.324116 36 H 3.477875 4.397053 4.403382 3.725543 2.718662 37 H 5.620893 6.455992 7.292223 7.671055 7.171172 38 H 7.190644 7.817683 8.373740 8.754156 8.426643 39 H 9.207641 9.665008 9.977736 10.339112 10.161702 40 H 8.326731 8.617389 8.319405 8.282183 8.232191 41 H 5.995518 6.454677 6.286943 6.171685 5.937267 42 H 4.304586 5.236337 5.258096 4.251411 2.951257 43 H 4.680607 5.870442 6.284362 5.535242 4.205845 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890047 2.424746 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539049 1.474583 0.000000 26 C 6.102820 4.727193 3.023648 2.507574 1.399435 27 C 7.283164 5.975522 4.406020 3.776842 2.419854 28 C 7.447317 6.306968 5.211395 4.269122 2.794659 29 C 6.478489 5.512617 4.953628 3.762253 2.420053 30 C 5.119995 4.128569 3.772885 2.484434 1.398626 31 C 8.822929 7.722904 6.621468 5.702797 4.228347 32 H 6.331653 7.342567 9.050861 9.478889 10.911780 33 H 5.010810 6.458577 8.787069 8.609355 9.786128 34 H 2.952538 3.073456 4.322302 4.697525 6.032340 35 H 4.929641 5.373561 6.847152 6.425024 7.131809 36 H 1.084757 2.125537 4.475283 3.907782 4.939642 37 H 4.931718 3.482994 1.079533 2.208820 2.944550 38 H 6.307004 4.852685 2.724113 2.737090 2.160555 39 H 8.228580 6.869516 5.064318 4.650177 3.402004 40 H 6.932022 6.144199 5.894673 4.629251 3.402382 41 H 4.457823 3.726091 4.039111 2.673878 2.143524 42 H 2.759971 4.148527 6.475285 6.207014 7.351355 43 H 3.058007 4.073606 6.035687 6.087490 7.361202 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409033 2.783315 2.406134 1.384277 0.000000 31 C 3.716914 2.452474 1.433687 2.452549 3.717630 32 H 11.926236 13.247795 13.643858 12.776477 11.402038 33 H 11.074172 12.194520 12.175156 11.023483 9.775744 34 H 6.937875 8.214865 8.683359 7.987311 6.667105 35 H 8.197246 9.055664 8.979643 8.023174 7.045231 36 H 6.270520 7.329554 7.304638 6.205461 4.916325 37 H 2.911687 4.247265 5.289142 5.314833 4.316028 38 H 1.083654 2.128541 3.381997 3.867076 3.397521 39 H 2.144398 1.083717 2.155245 3.402912 3.867027 40 H 3.867344 3.403037 2.154147 1.083851 2.145717 41 H 3.387004 3.865783 3.390344 2.143763 1.082517 42 H 8.631775 9.740095 9.747479 8.640713 7.374726 43 H 8.487184 9.692998 9.916861 8.980096 7.666283 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461952 4.166374 0.000000 34 H 10.073676 5.610143 6.085580 0.000000 35 H 10.098487 8.024247 6.979241 4.187779 0.000000 36 H 8.618705 6.901058 4.882471 3.961578 5.184247 37 H 6.628424 9.736956 9.759695 5.032453 7.664732 38 H 4.579120 11.772938 11.295724 6.813446 8.525365 39 H 2.673592 14.052633 13.176767 8.982451 9.940798 40 H 2.673765 13.255363 11.196555 8.610512 8.216870 41 H 4.593568 10.783051 8.885543 6.287957 6.415727 42 H 11.050000 5.198642 2.576484 4.789573 6.248657 43 H 11.272272 4.796777 3.545937 4.768958 7.313768 36 37 38 39 40 36 H 0.000000 37 H 5.545742 0.000000 38 H 6.633879 2.243080 0.000000 39 H 8.333125 4.693641 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297928 0.000000 41 H 4.097638 4.789925 4.289914 4.949499 2.475388 42 H 2.495344 7.476810 8.882097 10.716994 8.887247 43 H 3.194359 6.906359 8.550896 10.577511 9.394357 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010064 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201943 0.0637633 0.0616368 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3963590260 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1737. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2128 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 3269 2668. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001410 -0.000000762 -0.000000414 2 9 0.000000706 0.000001873 -0.000000401 3 9 0.000001870 0.000000136 0.000000461 4 8 0.000000045 0.000000444 -0.000001546 5 1 -0.000000359 -0.000000331 0.000000377 6 7 0.000001334 0.000000655 -0.000000224 7 7 0.000000156 0.000000253 -0.000000010 8 7 0.000000699 -0.000000111 0.000000587 9 7 -0.000000367 -0.000000318 0.000000040 10 7 -0.000000498 -0.000000862 -0.000000667 11 6 -0.000000060 -0.000000841 0.000001204 12 6 0.000000611 -0.000000983 0.000000539 13 6 -0.000000143 -0.000000189 -0.000000112 14 6 -0.000001744 -0.000001333 0.000000633 15 6 0.000001975 0.000001175 -0.000000668 16 6 -0.000000117 0.000001570 0.000000046 17 6 0.000000487 0.000000393 -0.000000197 18 6 0.000001650 0.000001561 0.000000103 19 6 0.000001823 0.000001658 0.000000220 20 6 -0.000000207 -0.000000742 0.000000915 21 6 0.000001149 -0.000000143 0.000000272 22 6 -0.000000587 0.000000092 0.000000221 23 6 -0.000000400 0.000000518 -0.000001284 24 6 -0.000001059 0.000000078 0.000000021 25 6 -0.000000596 0.000000097 -0.000000286 26 6 -0.000000863 0.000000005 -0.000001308 27 6 -0.000001322 0.000000438 0.000000332 28 6 -0.000000873 -0.000000715 0.000000014 29 6 -0.000000224 -0.000000019 0.000000557 30 6 -0.000000390 -0.000001491 -0.000000267 31 6 -0.000000767 -0.000000247 0.000000338 32 1 0.000000196 0.000000354 -0.000000141 33 1 0.000001154 -0.000000632 0.000001147 34 1 -0.000000025 0.000000742 -0.000000553 35 1 0.000001527 0.000001447 0.000000181 36 1 0.000000340 -0.000000530 0.000000694 37 1 -0.000001587 0.000000174 -0.000000834 38 1 -0.000001595 0.000000019 -0.000000728 39 1 -0.000001463 -0.000000035 -0.000000718 40 1 0.000000095 -0.000000854 0.000000348 41 1 0.000000186 -0.000000451 0.000000087 42 1 0.000000544 -0.000000819 0.000000691 43 1 0.000000109 -0.000001274 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001975 RMS 0.000000818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000875 RMS 0.000000245 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.52D-10 DEPred=-1.35D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.37D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00185 0.00284 0.00593 0.01060 Eigenvalues --- 0.01276 0.01470 0.01528 0.01682 0.01806 Eigenvalues --- 0.01854 0.01888 0.01919 0.02063 0.02097 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02230 0.02236 0.02239 0.02304 0.02395 Eigenvalues --- 0.02433 0.02473 0.02539 0.02584 0.02603 Eigenvalues --- 0.02909 0.03615 0.04043 0.04649 0.05404 Eigenvalues --- 0.05656 0.05701 0.05878 0.06509 0.07193 Eigenvalues --- 0.08593 0.08723 0.09233 0.09939 0.12396 Eigenvalues --- 0.13120 0.14687 0.15859 0.15907 0.15974 Eigenvalues --- 0.16000 0.16002 0.16010 0.16042 0.16136 Eigenvalues --- 0.16649 0.17764 0.18941 0.20141 0.21135 Eigenvalues --- 0.22035 0.22527 0.22902 0.22939 0.23787 Eigenvalues --- 0.23974 0.24156 0.24383 0.24644 0.25013 Eigenvalues --- 0.25073 0.25704 0.25975 0.26346 0.28345 Eigenvalues --- 0.29481 0.29948 0.31009 0.31941 0.32436 Eigenvalues --- 0.33231 0.33710 0.34490 0.34998 0.35089 Eigenvalues --- 0.35278 0.35325 0.35366 0.35409 0.35476 Eigenvalues --- 0.35514 0.35607 0.35769 0.35821 0.35967 Eigenvalues --- 0.36038 0.36326 0.36619 0.40383 0.42227 Eigenvalues --- 0.42757 0.43582 0.44721 0.46038 0.46677 Eigenvalues --- 0.46917 0.47761 0.48212 0.49535 0.50074 Eigenvalues --- 0.50298 0.51691 0.51866 0.52821 0.53813 Eigenvalues --- 0.55635 0.56387 0.57752 0.59453 0.61529 Eigenvalues --- 0.64986 0.67341 1.44629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.54855429D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.80507495D-04 Quartic linear search produced a step of 0.43491. Iteration 1 RMS(Cart)= 0.00011635 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 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55822 0.00000 -0.00000 0.00000 0.00000 2.55822 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77565 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98640 0.00000 -0.00000 -0.00000 -0.00000 2.98640 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64280 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61590 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86979 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09493 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14514 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96149 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87390 0.00000 -0.00000 0.00000 -0.00000 1.87390 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00510 0.00000 0.00000 0.00000 0.00001 2.00511 A23 2.00650 0.00000 0.00000 0.00000 0.00001 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00001 2.12707 A25 2.10824 -0.00000 -0.00000 -0.00001 -0.00001 2.10823 A26 2.03179 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15128 0.00000 0.00000 0.00000 0.00001 2.15128 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08078 -0.00000 -0.00000 -0.00000 -0.00001 2.08078 A30 2.10294 0.00000 0.00001 0.00000 0.00001 2.10295 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08291 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03453 0.00000 -0.00000 0.00000 -0.00000 2.03453 A38 2.06164 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02632 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14654 0.00000 -0.00000 -0.00000 -0.00000 2.14654 A47 1.92988 -0.00000 0.00000 0.00000 0.00001 1.92989 A48 1.94074 -0.00000 -0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10021 -0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14156 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00923 D2 3.12523 0.00000 -0.00000 0.00001 0.00000 3.12523 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 -0.00000 0.00002 0.00002 3.14000 D5 -0.81326 0.00000 0.00001 0.00002 0.00003 -0.81323 D6 1.73365 -0.00000 0.00001 0.00002 0.00003 1.73368 D7 2.95465 0.00000 0.00001 0.00002 0.00003 2.95468 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00001 -0.00001 3.12651 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13456 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00001 0.00001 0.00001 0.01008 D20 -0.87102 -0.00000 0.00000 -0.00001 -0.00001 -0.87103 D21 -3.02765 0.00000 0.00000 -0.00001 -0.00001 -3.02766 D22 1.18542 -0.00000 -0.00000 -0.00001 -0.00001 1.18541 D23 2.25193 -0.00000 -0.00000 -0.00002 -0.00002 2.25191 D24 0.09530 -0.00000 -0.00000 -0.00002 -0.00002 0.09528 D25 -1.97481 -0.00000 -0.00000 -0.00002 -0.00002 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00001 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00001 -0.00000 -3.12542 D28 0.00160 0.00000 -0.00000 0.00001 0.00001 0.00161 D29 -3.14059 0.00000 -0.00000 -0.00000 -0.00001 -3.14059 D30 1.14991 -0.00000 -0.00001 -0.00001 -0.00002 1.14989 D31 -1.35010 -0.00000 -0.00001 -0.00002 -0.00003 -1.35013 D32 -2.65866 0.00000 -0.00000 -0.00001 -0.00001 -2.65867 D33 -3.01866 -0.00000 -0.00001 -0.00001 -0.00002 -3.01868 D34 0.76451 -0.00000 -0.00001 -0.00002 -0.00002 0.76449 D35 -0.54404 0.00000 -0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92359 -0.00000 -0.00001 -0.00001 -0.00002 -0.92361 D37 2.85959 -0.00000 -0.00001 -0.00002 -0.00003 2.85956 D38 1.55103 0.00000 -0.00000 -0.00001 -0.00001 1.55102 D39 -0.03824 0.00000 0.00001 0.00001 0.00001 -0.03823 D40 -2.56372 0.00000 0.00001 0.00001 0.00002 -2.56370 D41 2.45038 0.00000 0.00001 0.00001 0.00002 2.45040 D42 -0.07509 0.00000 0.00001 0.00001 0.00002 -0.07507 D43 0.10048 -0.00000 -0.00000 -0.00001 -0.00001 0.10048 D44 2.67370 -0.00000 -0.00001 -0.00001 -0.00001 2.67369 D45 -2.36160 -0.00000 -0.00000 -0.00001 -0.00001 -2.36161 D46 0.21162 -0.00000 -0.00001 -0.00001 -0.00002 0.21160 D47 -2.85302 -0.00000 -0.00000 -0.00000 -0.00001 -2.85303 D48 0.30301 -0.00000 -0.00000 -0.00001 -0.00001 0.30300 D49 -0.25772 0.00000 -0.00001 0.00000 -0.00000 -0.25772 D50 2.89832 0.00000 -0.00000 -0.00000 -0.00001 2.89831 D51 2.32129 0.00000 -0.00000 -0.00000 -0.00000 2.32129 D52 -0.80586 -0.00000 -0.00000 -0.00000 -0.00000 -0.80587 D53 0.03126 -0.00000 0.00001 0.00000 0.00001 0.03127 D54 3.04260 -0.00000 0.00000 0.00000 0.00001 3.04260 D55 -2.52025 -0.00000 0.00001 0.00000 0.00001 -2.52023 D56 0.49109 0.00000 0.00001 0.00000 0.00001 0.49110 D57 1.19203 0.00000 0.00001 0.00001 0.00002 1.19204 D58 -2.07983 0.00000 0.00001 0.00001 0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56661 0.00000 0.00000 -0.00000 -0.00000 -2.56661 D61 2.31342 -0.00000 0.00000 -0.00001 -0.00000 2.31341 D62 -0.03849 -0.00000 0.00000 -0.00000 -0.00000 -0.03849 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 0.00000 0.00000 0.00000 0.00000 2.92304 D67 -2.84883 -0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00001 0.00001 -0.25717 D72 2.69570 -0.00000 0.00000 0.00000 0.00001 2.69570 D73 2.76664 0.00000 -0.00001 -0.00001 -0.00002 2.76662 D74 -0.24018 -0.00000 -0.00001 -0.00001 -0.00001 -0.24020 D75 -0.09149 0.00000 0.00002 0.00000 0.00002 -0.09147 D76 3.02303 0.00000 0.00001 0.00001 0.00002 3.02305 D77 1.24743 -0.00000 0.00002 0.00000 0.00002 1.24745 D78 -1.92124 0.00000 0.00001 0.00001 0.00002 -1.92122 D79 -2.68804 -0.00000 0.00002 0.00000 0.00002 -2.68802 D80 0.42647 -0.00000 0.00001 0.00001 0.00002 0.42649 D81 0.00537 -0.00000 0.00000 -0.00001 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14003 -0.00000 0.00000 -0.00002 -0.00002 3.14001 D84 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D85 -3.14147 -0.00000 0.00000 -0.00020 -0.00020 3.14152 D86 0.00011 -0.00000 0.00000 -0.00020 -0.00020 -0.00008 D87 -0.00055 -0.00000 0.00000 -0.00021 -0.00021 -0.00076 D88 3.14103 -0.00000 0.00000 -0.00021 -0.00021 3.14082 D89 -3.14148 0.00000 -0.00000 -0.00001 -0.00001 -3.14149 D90 0.00030 -0.00000 -0.00000 -0.00002 -0.00002 0.00028 D91 0.00012 0.00000 -0.00000 -0.00001 -0.00001 0.00011 D92 -3.14128 -0.00000 0.00000 -0.00002 -0.00002 -3.14130 D93 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14144 D94 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D95 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D96 -3.14152 0.00000 -0.00000 0.00001 0.00001 -3.14151 D97 -0.00024 -0.00000 0.00000 0.00001 0.00001 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14116 0.00000 -0.00000 0.00002 0.00002 3.14118 D100 -0.00029 0.00000 -0.00000 0.00001 0.00001 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 -0.00000 0.00000 0.00001 0.00001 3.14157 D104 0.00018 -0.00000 0.00000 0.00001 0.00001 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000656 0.000006 NO RMS Displacement 0.000116 0.000004 NO Predicted change in Energy=-7.945467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732398 5.276468 7.318754 2 9 0 -1.124405 7.878594 3.771656 3 9 0 3.833877 9.718408 3.960037 4 8 0 3.139099 5.677535 4.877604 5 1 0 3.376449 5.429734 3.958002 6 7 0 5.319201 7.406071 0.969695 7 7 0 4.495535 6.001724 2.519304 8 7 0 4.997250 7.113026 3.110276 9 7 0 2.016819 7.547605 8.471758 10 7 0 -0.447565 9.373923 15.438010 11 6 0 4.708936 6.227699 1.237397 12 6 0 5.478536 7.936228 2.169422 13 6 0 4.933961 7.260293 4.555065 14 6 0 3.530267 6.987476 5.059175 15 6 0 2.380697 8.044580 4.920306 16 6 0 1.044441 7.520353 4.566141 17 6 0 0.090657 8.347958 4.105360 18 6 0 0.283249 9.778522 4.194024 19 6 0 1.558727 10.217482 4.182622 20 6 0 2.589487 9.395953 4.384029 21 6 0 3.039279 7.615350 6.291249 22 6 0 2.290163 6.928072 7.363099 23 6 0 1.089521 5.482314 8.895299 24 6 0 1.332968 6.743745 9.357240 25 6 0 0.942549 7.293537 10.668613 26 6 0 0.246820 6.522347 11.606506 27 6 0 -0.112839 7.051972 12.832752 28 6 0 0.221368 8.374048 13.142984 29 6 0 0.916123 9.154717 12.215212 30 6 0 1.270655 8.614341 10.991070 31 6 0 -0.148848 8.927328 14.412740 32 1 0 4.414322 5.518366 0.477319 33 1 0 5.925178 8.892233 2.399041 34 1 0 0.837599 6.466727 4.694157 35 1 0 -0.579426 10.398707 4.431352 36 1 0 3.646261 8.420531 6.691189 37 1 0 0.579799 4.667514 9.386902 38 1 0 -0.020000 5.496072 11.383185 39 1 0 -0.651597 6.446460 13.552151 40 1 0 1.174972 10.179305 12.455937 41 1 0 1.808748 9.212674 10.266986 42 1 0 5.278452 8.257017 4.810786 43 1 0 5.595316 6.522986 5.016594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245407 0.000000 3 F 5.952145 5.291971 0.000000 4 O 2.845853 4.923946 4.201583 0.000000 5 H 3.744469 5.127311 4.313000 0.981534 0.000000 6 N 7.596770 7.042323 4.061432 4.797127 4.075557 7 N 5.585306 6.055968 4.040698 2.739817 1.910334 8 N 5.634137 6.204690 2.977171 2.938845 2.485781 9 N 2.562885 5.662844 5.326322 4.204119 5.167975 10 N 9.352202 11.781254 12.255336 11.749452 12.726755 11 C 6.837216 6.570828 4.512598 4.002271 3.132724 12 C 6.900978 6.794800 3.014527 4.231892 3.728311 13 C 4.671568 6.140018 2.758001 2.414681 2.476545 14 C 3.356424 4.910984 2.959438 1.379104 1.913845 15 C 3.719582 3.692247 2.415688 2.485940 2.958879 16 C 3.617345 2.337399 3.602743 2.807237 3.190420 17 C 4.738699 1.344633 3.988853 4.125593 4.397064 18 C 5.668551 2.402001 3.558838 5.043933 5.341867 19 C 5.854836 3.583083 2.339856 4.857128 5.126119 20 C 5.130046 4.058370 1.353608 3.791085 4.065919 21 C 2.869508 4.873798 3.238640 2.400725 3.214753 22 C 1.743807 5.045912 4.663675 2.908990 3.875529 23 C 1.714980 6.074154 7.059234 4.514505 5.441480 24 C 2.543201 6.206876 6.650787 4.946317 5.920660 25 C 3.989233 7.223753 7.697062 6.400944 7.377664 26 C 4.705738 8.068739 9.030519 7.372727 8.335946 27 C 6.079596 9.154782 10.070328 8.703364 9.673054 28 C 6.767560 9.480421 9.959119 9.170652 10.148272 29 C 6.299399 8.779857 8.773765 8.418606 9.386705 30 C 4.984025 7.641831 7.564687 7.034940 8.002508 31 C 8.197103 10.737049 11.213692 10.596725 11.574214 32 H 7.352311 6.863005 5.486948 4.584107 3.633207 33 H 7.406534 7.253147 2.737300 4.923392 4.573322 34 H 3.017597 2.587245 4.482192 2.439955 2.839549 35 H 6.318145 2.661422 4.490233 6.026279 6.368963 36 H 3.733878 5.619308 3.029666 3.327211 4.060539 37 H 2.444697 6.689271 8.096383 5.282417 6.154282 38 H 4.431560 8.051801 9.369291 7.234323 8.165391 39 H 6.775511 9.896092 11.083039 9.497809 10.454979 40 H 7.123145 9.273465 8.914175 9.030774 9.980974 41 H 4.918498 7.250688 6.643382 6.581222 7.521410 42 H 5.267645 6.497659 2.224012 3.351869 3.512604 43 H 4.666464 6.967223 3.798644 2.601367 2.690574 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184402 1.354975 0.000000 9 N 8.197969 6.630648 6.149579 0.000000 10 N 15.699049 14.237237 13.664944 7.611655 0.000000 11 C 1.353754 1.319049 2.091555 7.831068 15.431967 12 C 1.321286 2.197957 1.339591 7.200969 14.602776 13 C 3.608953 2.433215 1.453654 4.892111 12.323422 14 C 4.483229 2.890396 2.442541 3.774917 11.368311 15 C 4.964858 3.796130 3.315169 3.604470 10.972161 16 C 5.587580 4.290201 4.232039 4.024935 11.129211 17 C 6.169053 5.236729 5.156540 4.839018 11.391718 18 C 6.433166 5.900190 5.522788 5.126526 11.274973 19 C 5.689296 5.400378 4.755104 5.072945 11.463880 20 C 4.802982 4.316365 3.554086 4.522596 11.463624 21 C 5.793166 4.353393 3.768894 2.409281 9.945547 22 C 7.090781 5.402235 5.044704 1.299101 8.870260 23 C 9.187286 7.247346 7.169104 2.303192 7.766229 24 C 9.310190 7.570323 7.251751 1.377651 6.860313 25 C 10.641275 8.983525 8.579140 2.458613 5.385868 26 C 11.817434 10.044892 9.751995 3.743086 4.826394 27 C 13.052377 11.344925 10.983773 4.878459 3.505833 28 C 13.233059 11.694401 11.182775 5.072180 2.591209 29 C 12.202726 10.805748 10.184496 4.219928 3.506297 30 C 10.875596 9.433792 8.845811 2.835775 4.827475 31 C 14.592094 13.098980 12.550685 6.472172 1.157522 32 H 2.150505 2.099985 3.132924 8.589348 16.196467 33 H 2.149166 3.226977 2.128963 7.345828 14.520970 34 H 5.902435 4.280971 4.497675 4.102332 11.204187 35 H 7.465436 6.981734 6.606077 5.585173 11.055048 36 H 6.046763 4.896582 4.044463 2.566614 9.704393 37 H 10.040468 8.017294 8.055460 3.346258 7.734447 38 H 11.857315 9.960629 9.809606 4.102905 5.626913 39 H 13.960282 12.182547 11.890607 5.843231 3.488285 40 H 12.521949 11.278963 10.552405 4.848529 3.489130 41 H 10.100827 8.806566 8.111323 2.457355 5.644150 42 H 3.934430 3.309108 2.068701 4.954214 12.123227 43 H 4.151321 2.778073 2.083237 5.078745 12.379425 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481926 2.538650 0.000000 14 C 4.070934 3.612001 1.516216 0.000000 15 C 4.720759 4.144359 2.695860 1.567885 0.000000 16 C 5.116640 5.057511 3.898220 2.589666 1.478454 17 C 5.835170 5.739915 4.984259 3.819894 2.449583 18 C 6.398178 5.872314 5.301033 4.368244 2.816617 19 C 5.875077 4.962056 4.502875 3.884360 2.437481 20 C 4.942791 3.921975 3.175981 2.672387 1.468808 21 C 5.500431 4.800249 2.594266 1.467413 1.580333 22 C 6.623082 6.177086 3.871059 2.617147 2.687383 23 C 8.502894 8.397771 6.064532 4.789426 4.902337 24 C 8.808820 8.382869 6.024521 4.833311 4.740917 25 C 10.211244 9.655282 7.301228 6.185124 5.972886 26 C 11.292285 10.882484 8.499216 7.339272 7.181636 27 C 12.584958 12.072779 9.697096 8.585155 8.355226 28 C 12.903026 12.175737 9.859074 8.844172 8.507861 29 C 11.977700 11.100371 8.854926 7.920831 7.522835 30 C 10.613763 9.797325 7.528308 6.552856 6.197661 31 C 14.299500 13.511054 11.215512 10.236606 9.863273 32 H 1.080588 3.137168 4.464567 4.892161 5.500684 33 H 3.150936 1.079888 2.879962 4.054628 4.431550 34 H 5.195534 5.483796 4.174839 2.766745 2.218539 35 H 7.454221 6.919468 6.345265 5.377754 3.813571 36 H 5.973411 4.902873 2.750881 2.174988 2.208851 37 H 9.268138 9.315264 7.001991 5.728587 5.882032 38 H 11.217625 11.003713 8.618435 7.404174 7.350310 39 H 13.432659 13.014010 10.621127 9.482158 9.287494 40 H 12.408051 11.373850 9.223579 8.393288 7.924429 41 H 9.942567 8.981493 6.797410 5.919158 5.502596 42 H 4.148685 2.668284 1.085139 2.174760 2.907595 43 H 3.892967 3.180767 1.092713 2.117071 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411890 1.446190 0.000000 19 C 2.772378 2.378301 1.348948 0.000000 20 C 2.436843 2.723986 2.345463 1.333394 0.000000 21 C 2.639015 3.742886 4.083304 3.661889 2.647707 22 C 3.118589 4.179326 4.711243 4.633643 3.880064 23 C 4.785106 5.670375 6.419460 6.697110 6.157761 24 C 4.862201 5.630193 6.080344 6.236544 5.774589 25 C 6.107535 6.701776 6.966357 7.141232 6.828510 26 C 7.155344 7.721686 8.096228 8.395783 8.118490 27 C 8.360355 8.825438 9.067446 9.361587 9.174842 28 C 8.658434 9.038607 9.058713 9.245262 9.130804 29 C 7.822781 8.191578 8.070262 8.128032 8.011603 30 C 6.521326 6.991163 6.966357 7.000572 6.782568 31 C 10.017935 10.326428 10.263206 10.451584 10.406399 32 H 5.664143 6.313744 7.002042 6.630640 5.798973 33 H 5.513616 6.103228 5.986554 4.899320 3.914172 34 H 1.081342 2.107993 3.394912 3.853551 3.427194 35 H 3.307572 2.181938 1.088651 2.160187 3.324118 36 H 3.477876 4.397056 4.403389 3.725552 2.718678 37 H 5.620883 6.455975 7.292211 7.671048 7.171173 38 H 7.190469 7.817432 8.373493 8.753982 8.426547 39 H 9.207506 9.664807 9.977531 10.338965 10.161624 40 H 8.326821 8.617523 8.319556 8.282298 8.232266 41 H 5.995644 6.454859 6.287147 6.171842 5.937368 42 H 4.304576 5.236326 5.258082 4.251396 2.951242 43 H 4.680610 5.870446 6.284361 5.535238 4.205840 21 22 23 24 25 21 C 0.000000 22 C 1.477292 0.000000 23 C 3.890048 2.424745 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864274 3.588321 2.539049 1.474583 0.000000 26 C 6.102823 4.727194 3.023649 2.507575 1.399435 27 C 7.283166 5.975522 4.406022 3.776843 2.419854 28 C 7.447317 6.306967 5.211396 4.269122 2.794659 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128568 3.772885 2.484434 1.398626 31 C 8.822928 7.722903 6.621468 5.702797 4.228346 32 H 6.331656 7.342568 9.050856 9.478887 10.911779 33 H 5.010801 6.458571 8.787064 8.609351 9.786125 34 H 2.952530 3.073440 4.322282 4.697496 6.032309 35 H 4.929637 5.373546 6.847125 6.424980 7.131754 36 H 1.084757 2.125535 4.475280 3.907782 4.939643 37 H 4.931719 3.482994 1.079533 2.208819 2.944549 38 H 6.307008 4.852686 2.724115 2.737091 2.160555 39 H 8.228583 6.869516 5.064320 4.650178 3.402004 40 H 6.932020 6.144198 5.894673 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143523 42 H 2.759965 4.148527 6.475289 6.207019 7.351360 43 H 3.057994 4.073601 6.035689 6.087492 7.361203 26 27 28 29 30 26 C 0.000000 27 C 1.383306 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421085 1.397458 0.000000 30 C 2.409033 2.783315 2.406134 1.384277 0.000000 31 C 3.716913 2.452472 1.433687 2.452549 3.717630 32 H 11.926226 13.247787 13.643859 12.776486 11.402047 33 H 11.074182 12.194528 12.175150 11.023464 9.775724 34 H 6.937772 8.214777 8.683334 7.987348 6.667150 35 H 8.197054 9.055488 8.979591 8.023258 7.045329 36 H 6.270537 7.329568 7.304636 6.205442 4.916304 37 H 2.911687 4.247266 5.289142 5.314833 4.316027 38 H 1.083654 2.128542 3.381996 3.867077 3.397521 39 H 2.144399 1.083716 2.155245 3.402912 3.867027 40 H 3.867344 3.403037 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631814 9.740128 9.747478 8.640678 7.374689 43 H 8.487247 9.693048 9.916853 8.980032 7.666214 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461946 4.166375 0.000000 34 H 10.073653 5.610175 6.085565 0.000000 35 H 10.098439 8.024315 6.979228 4.187779 0.000000 36 H 8.618703 6.901063 4.882469 3.961574 5.184253 37 H 6.628423 9.736950 9.759689 5.032443 7.664715 38 H 4.579119 11.772920 11.295747 6.813277 8.525068 39 H 2.673589 14.052620 13.176784 8.982325 9.940545 40 H 2.673766 13.255378 11.196525 8.610592 8.217057 41 H 4.593569 10.783066 8.885507 6.288066 6.415971 42 H 11.049997 5.198641 2.576483 4.789564 6.248643 43 H 11.272260 4.796773 3.545944 4.768963 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633910 2.243081 0.000000 39 H 8.333147 4.693643 2.450829 0.000000 40 H 6.514052 6.336644 4.950902 4.297927 0.000000 41 H 4.097593 4.789921 4.289913 4.949499 2.475390 42 H 2.495336 7.476812 8.882165 10.717046 8.887186 43 H 3.194333 6.906359 8.551013 10.577595 9.394251 41 42 43 41 H 0.000000 42 H 6.536226 0.000000 43 H 7.009932 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201941 0.0637633 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3963312712 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000137 -0.000106 0.000071 Rot= 1.000000 0.000002 -0.000001 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3214. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3268 2668. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001304 -0.000000267 -0.000000553 2 9 0.000000378 0.000001570 -0.000000467 3 9 0.000001216 0.000000072 0.000000808 4 8 -0.000000447 -0.000000352 -0.000000626 5 1 -0.000000442 -0.000000135 0.000000114 6 7 0.000001015 0.000000183 -0.000000714 7 7 0.000000495 0.000000417 -0.000000331 8 7 0.000000093 0.000000012 0.000000217 9 7 -0.000000511 -0.000000407 0.000000027 10 7 -0.000000045 -0.000001894 -0.000002755 11 6 -0.000000211 -0.000000987 0.000001010 12 6 0.000001201 -0.000001067 0.000001950 13 6 -0.000000196 -0.000000732 0.000000454 14 6 -0.000000524 0.000000707 0.000000055 15 6 0.000000918 -0.000000146 -0.000000918 16 6 0.000000150 0.000001359 0.000000015 17 6 0.000000971 0.000001734 -0.000000291 18 6 0.000001414 0.000000583 0.000000306 19 6 0.000001553 0.000001197 -0.000000026 20 6 0.000000935 0.000000497 0.000000634 21 6 0.000000675 -0.000000987 0.000001454 22 6 -0.000000165 0.000000137 -0.000000253 23 6 -0.000000643 0.000000549 -0.000000872 24 6 -0.000000865 0.000000052 -0.000000121 25 6 -0.000000661 0.000000094 -0.000000160 26 6 -0.000000835 0.000000127 -0.000001122 27 6 -0.000001113 0.000000326 -0.000000215 28 6 -0.000001000 -0.000001080 -0.000000209 29 6 -0.000000246 -0.000000189 0.000000325 30 6 -0.000000402 -0.000001440 -0.000000299 31 6 -0.000001158 0.000001244 0.000002896 32 1 0.000000270 0.000000445 -0.000000348 33 1 0.000001087 -0.000000439 0.000000820 34 1 -0.000000103 0.000000738 -0.000000528 35 1 0.000001714 0.000001806 0.000000251 36 1 0.000000312 -0.000000272 0.000000225 37 1 -0.000001573 -0.000000002 -0.000000844 38 1 -0.000001583 -0.000000131 -0.000000754 39 1 -0.000001513 -0.000000136 -0.000000626 40 1 0.000000103 -0.000000708 0.000000356 41 1 0.000000183 -0.000000367 0.000000150 42 1 0.000000599 -0.000000874 0.000000740 43 1 0.000000259 -0.000001234 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 RMS 0.000000862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003038 RMS 0.000000275 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 DE= -2.77D-11 DEPred=-7.95D-11 R= 3.49D-01 Trust test= 3.49D-01 RLast= 4.27D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00191 0.00270 0.00498 0.01056 Eigenvalues --- 0.01269 0.01462 0.01524 0.01624 0.01806 Eigenvalues --- 0.01854 0.01888 0.01932 0.02050 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02232 0.02237 0.02240 0.02300 0.02405 Eigenvalues --- 0.02434 0.02457 0.02536 0.02569 0.02607 Eigenvalues --- 0.02880 0.03613 0.04129 0.04721 0.05392 Eigenvalues --- 0.05668 0.05724 0.05929 0.06550 0.07231 Eigenvalues --- 0.08574 0.08749 0.09299 0.10167 0.12460 Eigenvalues --- 0.13095 0.14763 0.15832 0.15864 0.15972 Eigenvalues --- 0.16000 0.16002 0.16010 0.16059 0.16119 Eigenvalues --- 0.16591 0.17810 0.19044 0.20030 0.21140 Eigenvalues --- 0.22014 0.22349 0.22926 0.22933 0.23814 Eigenvalues --- 0.23966 0.24170 0.24386 0.24574 0.25003 Eigenvalues --- 0.25063 0.25729 0.26012 0.26368 0.27949 Eigenvalues --- 0.29352 0.29972 0.30798 0.31747 0.32500 Eigenvalues --- 0.33219 0.33717 0.34454 0.34996 0.35098 Eigenvalues --- 0.35287 0.35331 0.35381 0.35413 0.35476 Eigenvalues --- 0.35510 0.35614 0.35757 0.35834 0.35930 Eigenvalues --- 0.35988 0.36277 0.36707 0.40459 0.42228 Eigenvalues --- 0.42760 0.43550 0.44791 0.46050 0.46599 Eigenvalues --- 0.46932 0.47724 0.48218 0.49496 0.50021 Eigenvalues --- 0.50428 0.51356 0.51906 0.52259 0.53326 Eigenvalues --- 0.55086 0.56409 0.56780 0.58778 0.61097 Eigenvalues --- 0.64984 0.67840 1.44452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-3.37594846D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52791 0.47209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55822 0.00000 -0.00000 0.00000 0.00000 2.55822 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98640 0.00000 0.00000 0.00000 0.00001 2.98640 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87390 0.00000 0.00000 0.00000 0.00000 1.87390 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12707 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15128 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08078 A30 2.10295 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14654 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92989 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09904 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00923 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12523 -0.00000 -0.00000 -0.00000 -0.00000 3.12523 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.14000 0.00000 -0.00001 -0.00000 -0.00001 3.13999 D5 -0.81323 0.00000 -0.00001 0.00001 -0.00000 -0.81324 D6 1.73368 -0.00000 -0.00001 0.00001 -0.00001 1.73367 D7 2.95468 0.00000 -0.00001 0.00001 -0.00000 2.95467 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00001 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13456 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00001 -3.12956 D19 0.01008 -0.00000 -0.00001 -0.00001 -0.00001 0.01007 D20 -0.87103 -0.00000 0.00000 -0.00001 -0.00000 -0.87103 D21 -3.02766 -0.00000 0.00000 -0.00001 -0.00000 -3.02766 D22 1.18541 0.00000 0.00000 -0.00001 -0.00000 1.18541 D23 2.25191 -0.00000 0.00001 -0.00000 0.00001 2.25192 D24 0.09528 0.00000 0.00001 -0.00000 0.00001 0.09528 D25 -1.97483 0.00000 0.00001 -0.00000 0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00001 -0.00000 0.00001 1.14990 D31 -1.35013 -0.00000 0.00001 -0.00000 0.00001 -1.35012 D32 -2.65867 -0.00000 0.00001 -0.00000 0.00001 -2.65866 D33 -3.01868 0.00000 0.00001 -0.00000 0.00001 -3.01868 D34 0.76449 0.00000 0.00001 -0.00000 0.00001 0.76450 D35 -0.54406 -0.00000 0.00001 -0.00000 0.00001 -0.54405 D36 -0.92361 0.00000 0.00001 -0.00000 0.00001 -0.92360 D37 2.85956 0.00000 0.00001 -0.00000 0.00001 2.85957 D38 1.55102 -0.00000 0.00001 0.00000 0.00001 1.55102 D39 -0.03823 -0.00000 -0.00001 0.00001 0.00000 -0.03823 D40 -2.56370 -0.00000 -0.00001 0.00000 -0.00001 -2.56371 D41 2.45040 0.00000 -0.00001 0.00001 -0.00000 2.45040 D42 -0.07507 -0.00000 -0.00001 -0.00000 -0.00001 -0.07508 D43 0.10048 -0.00000 0.00000 -0.00001 -0.00000 0.10047 D44 2.67369 0.00000 0.00001 -0.00000 0.00001 2.67369 D45 -2.36161 0.00000 0.00001 -0.00001 -0.00000 -2.36162 D46 0.21160 0.00000 0.00001 -0.00000 0.00001 0.21161 D47 -2.85303 -0.00000 0.00000 -0.00001 -0.00000 -2.85303 D48 0.30300 -0.00000 0.00000 -0.00001 -0.00001 0.30300 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32129 -0.00000 0.00000 -0.00001 -0.00000 2.32128 D52 -0.80587 -0.00000 0.00000 -0.00001 -0.00000 -0.80587 D53 0.03127 -0.00000 -0.00001 0.00000 -0.00000 0.03127 D54 3.04260 0.00000 -0.00000 0.00001 0.00000 3.04261 D55 -2.52023 -0.00000 -0.00001 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00001 0.49109 D57 1.19204 -0.00000 -0.00001 0.00000 -0.00001 1.19204 D58 -2.07981 0.00000 -0.00001 0.00001 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56661 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00001 -0.00000 2.31341 D62 -0.03849 -0.00000 0.00000 -0.00000 -0.00000 -0.03849 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25717 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69570 D73 2.76662 0.00000 0.00001 0.00001 0.00001 2.76664 D74 -0.24020 0.00000 0.00001 0.00000 0.00001 -0.24019 D75 -0.09147 0.00000 -0.00001 0.00001 0.00000 -0.09147 D76 3.02305 0.00000 -0.00001 0.00001 0.00001 3.02305 D77 1.24745 0.00000 -0.00001 0.00001 0.00000 1.24745 D78 -1.92122 0.00000 -0.00001 0.00001 0.00000 -1.92121 D79 -2.68802 -0.00000 -0.00001 0.00001 -0.00000 -2.68803 D80 0.42649 0.00000 -0.00001 0.00001 -0.00000 0.42649 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13557 D83 3.14001 -0.00000 0.00001 0.00000 0.00001 3.14002 D84 -0.00092 -0.00000 0.00000 0.00000 0.00001 -0.00092 D85 3.14152 0.00000 0.00009 0.00000 0.00009 -3.14157 D86 -0.00008 0.00000 0.00009 0.00000 0.00009 0.00001 D87 -0.00076 0.00000 0.00010 0.00000 0.00010 -0.00066 D88 3.14082 0.00000 0.00010 0.00000 0.00010 3.14092 D89 -3.14149 0.00000 0.00001 0.00000 0.00001 -3.14149 D90 0.00028 0.00000 0.00001 0.00000 0.00001 0.00029 D91 0.00011 -0.00000 0.00001 -0.00000 0.00001 0.00012 D92 -3.14130 0.00000 0.00001 0.00000 0.00001 -3.14129 D93 -3.14144 -0.00000 -0.00000 -0.00000 -0.00001 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00001 -0.00000 -0.00001 3.14117 D100 -0.00028 0.00000 -0.00001 0.00000 -0.00001 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-5.075498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732382 5.276463 7.318748 2 9 0 -1.124395 7.878646 3.771669 3 9 0 3.833914 9.718404 3.960070 4 8 0 3.139083 5.677526 4.877598 5 1 0 3.376423 5.429729 3.957992 6 7 0 5.319195 7.406071 0.969692 7 7 0 4.495509 6.001724 2.519290 8 7 0 4.997241 7.113013 3.110271 9 7 0 2.016827 7.547594 8.471760 10 7 0 -0.447598 9.373935 15.437992 11 6 0 4.708911 6.227705 1.237385 12 6 0 5.478541 7.936214 2.169423 13 6 0 4.933963 7.260265 4.555062 14 6 0 3.530268 6.987463 5.059174 15 6 0 2.380712 8.044580 4.920310 16 6 0 1.044449 7.520373 4.566145 17 6 0 0.090674 8.347994 4.105373 18 6 0 0.283284 9.778553 4.194048 19 6 0 1.558768 10.217501 4.182646 20 6 0 2.589516 9.395956 4.384047 21 6 0 3.039290 7.615334 6.291253 22 6 0 2.290165 6.928061 7.363100 23 6 0 1.089508 5.482312 8.895293 24 6 0 1.332967 6.743739 9.357239 25 6 0 0.942549 7.293532 10.668611 26 6 0 0.246907 6.522312 11.606545 27 6 0 -0.112759 7.051943 12.832787 28 6 0 0.221353 8.374052 13.142975 29 6 0 0.916024 9.154750 12.215164 30 6 0 1.270564 8.614368 10.991026 31 6 0 -0.148871 8.927339 14.412726 32 1 0 4.414287 5.518384 0.477300 33 1 0 5.925194 8.892212 2.399050 34 1 0 0.837594 6.466748 4.694153 35 1 0 -0.579382 10.398748 4.431384 36 1 0 3.646279 8.420510 6.691195 37 1 0 0.579769 4.667517 9.386889 38 1 0 -0.019833 5.496008 11.383262 39 1 0 -0.651449 6.446407 13.552217 40 1 0 1.174802 10.179364 12.455855 41 1 0 1.808593 9.212724 10.266913 42 1 0 5.278469 8.256981 4.810792 43 1 0 5.595311 6.522943 5.016577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245407 0.000000 3 F 5.952142 5.291977 0.000000 4 O 2.845852 4.923947 4.201587 0.000000 5 H 3.744468 5.127306 4.313008 0.981533 0.000000 6 N 7.596774 7.042319 4.061441 4.797133 4.075565 7 N 5.585308 6.055956 4.040701 2.739819 1.910339 8 N 5.634137 6.204681 2.977171 2.938846 2.485786 9 N 2.562885 5.662837 5.326309 4.204119 5.167974 10 N 9.352203 11.781215 12.255313 11.749453 12.726755 11 C 6.837219 6.570819 4.512605 4.002275 3.132730 12 C 6.900980 6.794797 3.014533 4.231895 3.728317 13 C 4.671569 6.140016 2.758001 2.414681 2.476548 14 C 3.356425 4.910984 2.959437 1.379104 1.913846 15 C 3.719584 3.692246 2.415687 2.485939 2.958875 16 C 3.617348 2.337399 3.602746 2.807237 3.190415 17 C 4.738700 1.344633 3.988857 4.125594 4.397060 18 C 5.668549 2.402002 3.558839 5.043932 5.341863 19 C 5.854838 3.583086 2.339856 4.857131 5.126120 20 C 5.130046 4.058371 1.353608 3.791087 4.065920 21 C 2.869508 4.873798 3.238633 2.400725 3.214753 22 C 1.743808 5.045910 4.663666 2.908990 3.875527 23 C 1.714980 6.074150 7.059225 4.514504 5.441478 24 C 2.543202 6.206870 6.650775 4.946317 5.920659 25 C 3.989234 7.223740 7.697046 6.400943 7.377663 26 C 4.705739 8.068790 9.030515 7.372725 8.335944 27 C 6.079597 9.154818 10.070320 8.703363 9.673052 28 C 6.767562 9.480392 9.959098 9.170653 10.148272 29 C 6.299400 8.779770 8.773732 8.418608 9.386705 30 C 4.984026 7.641742 7.564655 7.034942 8.002508 31 C 8.197105 10.737015 11.213670 10.596726 11.574214 32 H 7.352316 6.862995 5.486956 4.584113 3.633214 33 H 7.406534 7.253145 2.737303 4.923394 4.573328 34 H 3.017602 2.587244 4.482195 2.439954 2.839541 35 H 6.318142 2.661423 4.490232 6.026277 6.368959 36 H 3.733879 5.619304 3.029650 3.327213 4.060541 37 H 2.444696 6.689261 8.096375 5.282416 6.154280 38 H 4.431561 8.051916 9.369299 7.234319 8.165388 39 H 6.775511 9.896166 11.083038 9.497807 10.454976 40 H 7.123146 9.273332 8.914131 9.030777 9.980974 41 H 4.918499 7.250542 6.643336 6.581227 7.521411 42 H 5.267644 6.497660 2.224011 3.351869 3.512607 43 H 4.666468 6.967221 3.798644 2.601365 2.690573 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630647 6.149577 0.000000 10 N 15.699047 14.237239 13.664946 7.611655 0.000000 11 C 1.353754 1.319048 2.091555 7.831067 15.431966 12 C 1.321287 2.197956 1.339591 7.200968 14.602776 13 C 3.608953 2.433215 1.453653 4.892113 12.323431 14 C 4.483231 2.890395 2.442540 3.774916 11.368312 15 C 4.964853 3.796120 3.315160 3.604470 10.972154 16 C 5.587575 4.290189 4.232030 4.024933 11.129193 17 C 6.169048 5.236717 5.156531 4.839012 11.391687 18 C 6.433160 5.900177 5.522777 5.126517 11.274936 19 C 5.689291 5.400368 4.755096 5.072940 11.463852 20 C 4.802980 4.316357 3.554079 4.522589 11.463605 21 C 5.793166 4.353391 3.768892 2.409280 9.945546 22 C 7.090781 5.402234 5.044702 1.299101 8.870261 23 C 9.187288 7.247347 7.169104 2.303191 7.766230 24 C 9.310191 7.570324 7.251750 1.377650 6.860313 25 C 10.641275 8.983525 8.579139 2.458612 5.385868 26 C 11.817435 10.044890 9.751988 3.743086 4.826394 27 C 13.052377 11.344924 10.983767 4.878459 3.505832 28 C 13.233058 11.694402 11.182776 5.072180 2.591208 29 C 12.202723 10.805751 10.184503 4.219928 3.506298 30 C 10.875594 9.433795 8.845818 2.835774 4.827476 31 C 14.592093 13.098981 12.550687 6.472173 1.157521 32 H 2.150505 2.099985 3.132924 8.589348 16.196465 33 H 2.149166 3.226977 2.128962 7.345825 14.520969 34 H 5.902431 4.280960 4.497667 4.102333 11.204174 35 H 7.465429 6.981721 6.606067 5.585160 11.055000 36 H 6.046762 4.896581 4.044461 2.566614 9.704396 37 H 10.040470 8.017296 8.055461 3.346257 7.734448 38 H 11.857318 9.960625 9.809593 4.102905 5.626912 39 H 13.960282 12.182545 11.890597 5.843231 3.488284 40 H 12.521944 11.278967 10.552417 4.848529 3.489131 41 H 10.100824 8.806571 8.111337 2.457355 5.644151 42 H 3.934432 3.309108 2.068701 4.954214 12.123234 43 H 4.151317 2.778071 2.083236 5.078755 12.379450 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070934 3.612002 1.516216 0.000000 15 C 4.720750 4.144353 2.695858 1.567884 0.000000 16 C 5.116632 5.057506 3.898217 2.589666 1.478453 17 C 5.835160 5.739910 4.984257 3.819894 2.449582 18 C 6.398168 5.872309 5.301030 4.368241 2.816615 19 C 5.875069 4.962052 4.502875 3.884361 2.437483 20 C 4.942786 3.921972 3.175981 2.672387 1.468807 21 C 5.500430 4.800248 2.594267 1.467412 1.580336 22 C 6.623082 6.177085 3.871060 2.617146 2.687385 23 C 8.502896 8.397771 6.064533 4.789425 4.902338 24 C 8.808821 8.382868 6.024523 4.833311 4.740918 25 C 10.211244 9.655281 7.301231 6.185123 5.972885 26 C 11.292287 10.882480 8.499204 7.339270 7.181654 27 C 12.584960 12.072774 9.697089 8.585153 8.355239 28 C 12.903025 12.175737 9.859081 8.844172 8.507856 29 C 11.977697 11.100374 8.854946 7.920833 7.522811 30 C 10.613760 9.797328 7.528328 6.552858 6.197635 31 C 14.299499 13.511053 11.215520 10.236606 9.863266 32 H 1.080588 3.137168 4.464567 4.892163 5.500675 33 H 3.150937 1.079889 2.879961 4.054627 4.431545 34 H 5.195526 5.483792 4.174836 2.766745 2.218539 35 H 7.454211 6.919462 6.345261 5.377751 3.813569 36 H 5.973410 4.902871 2.750884 2.174988 2.208850 37 H 9.268140 9.315265 7.001993 5.728587 5.882030 38 H 11.217630 11.003705 8.618411 7.404170 7.350346 39 H 13.432661 13.014004 10.621111 9.482155 9.287517 40 H 12.408046 11.373854 9.223609 8.393291 7.924390 41 H 9.942562 8.981499 6.797446 5.919163 5.502549 42 H 4.148685 2.668285 1.085139 2.174760 2.907595 43 H 3.892963 3.180763 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411889 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436843 2.723986 2.345461 1.333395 0.000000 21 C 2.639016 3.742886 4.083302 3.661890 2.647706 22 C 3.118589 4.179324 4.711238 4.633642 3.880061 23 C 4.785106 5.670373 6.419454 6.697108 6.157757 24 C 4.862200 5.630189 6.080336 6.236539 5.774583 25 C 6.107531 6.701766 6.966343 7.141222 6.828501 26 C 7.155377 7.721729 8.096267 8.395812 8.118504 27 C 8.360378 8.825468 9.067473 9.361607 9.174851 28 C 8.658422 9.038585 9.058684 9.245241 9.130789 29 C 7.822734 8.191506 8.070180 8.127970 8.011563 30 C 6.521277 6.991088 6.966273 7.000509 6.782528 31 C 10.017920 10.326401 10.263173 10.451559 10.406381 32 H 5.664135 6.313734 7.002031 6.630632 5.798968 33 H 5.513612 6.103224 5.986549 4.899315 3.914169 34 H 1.081342 2.107993 3.394911 3.853554 3.427194 35 H 3.307571 2.181937 1.088651 2.160186 3.324116 36 H 3.477874 4.397051 4.403381 3.725547 2.718671 37 H 5.620880 6.455969 7.292201 7.671043 7.171168 38 H 7.190537 7.817525 8.373582 8.754047 8.426583 39 H 9.207549 9.664866 9.977588 10.339007 10.161645 40 H 8.326749 8.617413 8.319430 8.282202 8.232206 41 H 5.995558 6.454733 6.287004 6.171733 5.937299 42 H 4.304576 5.236327 5.258082 4.251398 2.951244 43 H 4.680609 5.870446 6.284360 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727194 3.023650 2.507575 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447316 6.306967 5.211397 4.269122 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331656 7.342569 9.050860 9.478890 10.911780 33 H 5.010798 6.458569 8.787061 8.609348 9.786121 34 H 2.952532 3.073443 4.322285 4.697499 6.032308 35 H 4.929634 5.373539 6.847117 6.424969 7.131735 36 H 1.084757 2.125536 4.475280 3.907782 4.939643 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869517 5.064321 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143523 42 H 2.759964 4.148526 6.475287 6.207018 7.351360 43 H 3.057999 4.073608 6.035695 6.087502 7.361216 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402041 33 H 11.074173 12.194520 12.175148 11.023466 9.775726 34 H 6.937806 8.214802 8.683327 7.987310 6.667109 35 H 8.197099 9.055518 8.979554 8.023154 7.045226 36 H 6.270530 7.329563 7.304638 6.205452 4.916314 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631799 9.740116 9.747483 8.640697 7.374709 43 H 8.487231 9.693041 9.916874 8.980078 7.666260 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461943 4.166375 0.000000 34 H 10.073643 5.610167 6.085561 0.000000 35 H 10.098395 8.024304 6.979222 4.187779 0.000000 36 H 8.618705 6.901063 4.882465 3.961575 5.184243 37 H 6.628426 9.736954 9.759688 5.032442 7.664703 38 H 4.579119 11.772932 11.295734 6.813346 8.525172 39 H 2.673590 14.052628 13.176772 8.982369 9.940613 40 H 2.673766 13.255368 11.196531 8.610531 8.216899 41 H 4.593569 10.783056 8.885516 6.287994 6.415799 42 H 11.050002 5.198642 2.576484 4.789563 6.248642 43 H 11.272283 4.796769 3.545942 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633896 2.243083 0.000000 39 H 8.333137 4.693645 2.450829 0.000000 40 H 6.514067 6.336645 4.950902 4.297927 0.000000 41 H 4.097615 4.789922 4.289912 4.949499 2.475389 42 H 2.495337 7.476811 8.882136 10.717025 8.887217 43 H 3.194344 6.906366 8.550971 10.577572 9.394316 41 42 43 41 H 0.000000 42 H 6.536264 0.000000 43 H 7.010006 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201948 0.0637635 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3970053600 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000058 0.000047 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2292 1461. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001030 0.000000028 -0.000000500 2 9 0.000000475 0.000001795 -0.000000496 3 9 0.000001148 -0.000000072 0.000000697 4 8 -0.000000591 0.000000067 -0.000000217 5 1 -0.000000292 0.000000011 -0.000000121 6 7 0.000000893 -0.000000095 0.000000110 7 7 0.000000281 0.000000022 -0.000000135 8 7 0.000000438 -0.000000206 0.000000270 9 7 -0.000000480 -0.000000301 -0.000000150 10 7 -0.000000342 -0.000001225 -0.000001408 11 6 0.000000083 -0.000000364 0.000000383 12 6 0.000000983 -0.000000579 0.000001199 13 6 0.000000019 -0.000000662 0.000000465 14 6 -0.000000268 -0.000000078 -0.000000065 15 6 0.000000657 0.000000314 -0.000000302 16 6 0.000000244 0.000000965 -0.000000109 17 6 0.000000905 0.000001534 -0.000000169 18 6 0.000001336 0.000000985 0.000000153 19 6 0.000001517 0.000000788 0.000000265 20 6 0.000001207 0.000000509 0.000000487 21 6 0.000000408 -0.000000593 0.000000792 22 6 -0.000000323 0.000000035 -0.000000177 23 6 -0.000001018 0.000000203 -0.000000612 24 6 -0.000000743 -0.000000113 -0.000000217 25 6 -0.000000724 -0.000000116 -0.000000211 26 6 -0.000001056 -0.000000014 -0.000000644 27 6 -0.000001091 0.000000006 -0.000000473 28 6 -0.000000817 -0.000000677 -0.000000185 29 6 -0.000000254 -0.000000479 0.000000155 30 6 -0.000000301 -0.000000706 -0.000000044 31 6 -0.000000895 0.000000355 0.000001321 32 1 0.000000237 0.000000370 -0.000000177 33 1 0.000001192 -0.000000600 0.000000781 34 1 -0.000000083 0.000000875 -0.000000477 35 1 0.000001576 0.000001728 0.000000162 36 1 0.000000442 -0.000000508 0.000000313 37 1 -0.000001571 0.000000085 -0.000000810 38 1 -0.000001590 -0.000000045 -0.000000761 39 1 -0.000001544 -0.000000141 -0.000000651 40 1 0.000000160 -0.000000650 0.000000349 41 1 0.000000158 -0.000000443 0.000000237 42 1 0.000000638 -0.000000908 0.000000664 43 1 0.000000014 -0.000001101 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001795 RMS 0.000000699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001510 RMS 0.000000125 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 29 DE= -4.87D-11 DEPred=-5.08D-11 R= 9.59D-01 Trust test= 9.59D-01 RLast= 2.01D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00182 0.00275 0.00491 0.01039 Eigenvalues --- 0.01244 0.01462 0.01524 0.01582 0.01805 Eigenvalues --- 0.01854 0.01887 0.01929 0.02048 0.02096 Eigenvalues --- 0.02119 0.02170 0.02175 0.02206 0.02209 Eigenvalues --- 0.02232 0.02237 0.02240 0.02282 0.02387 Eigenvalues --- 0.02428 0.02468 0.02537 0.02575 0.02605 Eigenvalues --- 0.02860 0.03590 0.04232 0.04799 0.05366 Eigenvalues --- 0.05673 0.05740 0.05968 0.06537 0.07272 Eigenvalues --- 0.08515 0.08717 0.09290 0.10001 0.12390 Eigenvalues --- 0.13046 0.14994 0.15792 0.15871 0.15971 Eigenvalues --- 0.16000 0.16002 0.16011 0.16058 0.16124 Eigenvalues --- 0.16497 0.17780 0.19095 0.20119 0.21135 Eigenvalues --- 0.22004 0.22362 0.22876 0.22942 0.23838 Eigenvalues --- 0.23959 0.24180 0.24368 0.24465 0.24992 Eigenvalues --- 0.25064 0.25738 0.25997 0.26436 0.27897 Eigenvalues --- 0.29230 0.30032 0.30746 0.31718 0.32491 Eigenvalues --- 0.33236 0.33831 0.34426 0.34998 0.35096 Eigenvalues --- 0.35287 0.35327 0.35376 0.35410 0.35476 Eigenvalues --- 0.35504 0.35619 0.35746 0.35831 0.35956 Eigenvalues --- 0.36008 0.36383 0.36812 0.40493 0.42199 Eigenvalues --- 0.42760 0.43846 0.44666 0.46062 0.46471 Eigenvalues --- 0.46922 0.47706 0.48223 0.49311 0.49943 Eigenvalues --- 0.50527 0.51017 0.51981 0.52121 0.53378 Eigenvalues --- 0.55139 0.56452 0.56859 0.58724 0.61027 Eigenvalues --- 0.64984 0.68511 1.43944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-6.83393453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.93066 0.06934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55822 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98640 0.00000 -0.00000 0.00000 0.00000 2.98640 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79168 -0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87390 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08078 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11364 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94074 0.00000 -0.00000 0.00000 0.00000 1.94074 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12523 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81324 0.00000 0.00000 0.00000 0.00000 -0.81323 D6 1.73367 0.00000 0.00000 0.00000 0.00000 1.73368 D7 2.95467 0.00000 0.00000 0.00001 0.00001 2.95468 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87103 -0.00000 0.00000 -0.00000 -0.00000 -0.87104 D21 -3.02766 -0.00000 0.00000 -0.00000 -0.00000 -3.02767 D22 1.18541 0.00000 0.00000 -0.00000 -0.00000 1.18541 D23 2.25192 -0.00000 -0.00000 0.00000 -0.00000 2.25191 D24 0.09528 -0.00000 -0.00000 0.00000 -0.00000 0.09528 D25 -1.97483 0.00000 -0.00000 0.00000 0.00000 -1.97483 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14990 0.00000 -0.00000 -0.00000 -0.00000 1.14990 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65866 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76450 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54405 -0.00000 -0.00000 -0.00000 -0.00000 -0.54405 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45040 0.00000 0.00000 0.00000 0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00000 -0.00000 0.10047 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21160 D47 -2.85303 -0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30300 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 -0.00000 2.32128 D52 -0.80587 -0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 0.00000 0.00000 0.00000 0.00000 0.03127 D54 3.04261 -0.00000 -0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 0.00000 0.00000 1.19204 D58 -2.07981 0.00000 -0.00000 0.00000 0.00000 -2.07981 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31341 D62 -0.03849 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09147 0.00000 -0.00000 0.00002 0.00002 -0.09144 D76 3.02305 0.00000 -0.00000 0.00002 0.00002 3.02307 D77 1.24745 0.00000 -0.00000 0.00002 0.00002 1.24747 D78 -1.92121 0.00000 -0.00000 0.00002 0.00002 -1.92120 D79 -2.68803 0.00000 0.00000 0.00002 0.00002 -2.68800 D80 0.42649 0.00000 0.00000 0.00002 0.00002 0.42651 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 -0.00001 0.00000 -0.00001 -3.14158 D86 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 D87 -0.00066 -0.00000 -0.00001 0.00000 -0.00001 -0.00067 D88 3.14092 -0.00000 -0.00001 0.00000 -0.00001 3.14091 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.030749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732415 5.276451 7.318758 2 9 0 -1.124399 7.878662 3.771708 3 9 0 3.833918 9.718402 3.960065 4 8 0 3.139082 5.677524 4.877591 5 1 0 3.376419 5.429728 3.957986 6 7 0 5.319182 7.406070 0.969681 7 7 0 4.495501 6.001721 2.519280 8 7 0 4.997236 7.113010 3.110260 9 7 0 2.016832 7.547591 8.471758 10 7 0 -0.447636 9.373946 15.437971 11 6 0 4.708899 6.227704 1.237375 12 6 0 5.478532 7.936211 2.169412 13 6 0 4.933965 7.260259 4.555052 14 6 0 3.530272 6.987459 5.059171 15 6 0 2.380719 8.044581 4.920317 16 6 0 1.044451 7.520380 4.566162 17 6 0 0.090675 8.348004 4.105402 18 6 0 0.283291 9.778564 4.194080 19 6 0 1.558776 10.217506 4.182666 20 6 0 2.589524 9.395958 4.384056 21 6 0 3.039305 7.615328 6.291255 22 6 0 2.290181 6.928055 7.363103 23 6 0 1.089536 5.482301 8.895301 24 6 0 1.332979 6.743734 9.357240 25 6 0 0.942551 7.293531 10.668608 26 6 0 0.246909 6.522311 11.606541 27 6 0 -0.112768 7.051945 12.832778 28 6 0 0.221335 8.374058 13.142963 29 6 0 0.916006 9.154755 12.215152 30 6 0 1.270556 8.614370 10.991018 31 6 0 -0.148900 8.927348 14.412709 32 1 0 4.414271 5.518384 0.477289 33 1 0 5.925186 8.892209 2.399039 34 1 0 0.837595 6.466754 4.694168 35 1 0 -0.579369 10.398761 4.431428 36 1 0 3.646299 8.420500 6.691196 37 1 0 0.579805 4.667504 9.386900 38 1 0 -0.019825 5.496004 11.383261 39 1 0 -0.651458 6.446409 13.552208 40 1 0 1.174777 10.179372 12.455840 41 1 0 1.808585 9.212725 10.266905 42 1 0 5.278474 8.256974 4.810782 43 1 0 5.595314 6.522934 5.016562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245422 0.000000 3 F 5.952148 5.291977 0.000000 4 O 2.845851 4.923947 4.201588 0.000000 5 H 3.744467 5.127313 4.313007 0.981533 0.000000 6 N 7.596773 7.042332 4.061439 4.797132 4.075564 7 N 5.585307 6.055969 4.040701 2.739819 1.910339 8 N 5.634134 6.204688 2.977171 2.938846 2.485784 9 N 2.562886 5.662809 5.326311 4.204120 5.167975 10 N 9.352204 11.781153 12.255312 11.749455 12.726756 11 C 6.837219 6.570835 4.512605 4.002274 3.132729 12 C 6.900977 6.794804 3.014531 4.231894 3.728315 13 C 4.671562 6.140018 2.758003 2.414681 2.476546 14 C 3.356422 4.910983 2.959440 1.379104 1.913846 15 C 3.719592 3.692246 2.415687 2.485940 2.958878 16 C 3.617360 2.337399 3.602746 2.807237 3.190420 17 C 4.738714 1.344633 3.988857 4.125594 4.397066 18 C 5.668562 2.402002 3.558839 5.043932 5.341868 19 C 5.854849 3.583086 2.339856 4.857131 5.126122 20 C 5.130054 4.058371 1.353608 3.791087 4.065922 21 C 2.869507 4.873796 3.238637 2.400726 3.214754 22 C 1.743808 5.045901 4.663670 2.908990 3.875528 23 C 1.714979 6.074146 7.059230 4.514503 5.441478 24 C 2.543202 6.206846 6.650778 4.946318 5.920660 25 C 3.989234 7.223702 7.697048 6.400945 7.377664 26 C 4.705739 8.068753 9.030516 7.372726 8.335945 27 C 6.079597 9.154772 10.070321 8.703365 9.673054 28 C 6.767562 9.480339 9.959098 9.170655 10.148273 29 C 6.299400 8.779716 8.773731 8.418610 9.386707 30 C 4.984026 7.641695 7.564655 7.034944 8.002509 31 C 8.197106 10.736957 11.213669 10.596728 11.574216 32 H 7.352318 6.863015 5.486956 4.584113 3.633214 33 H 7.406530 7.253147 2.737298 4.923393 4.573325 34 H 3.017615 2.587244 4.482195 2.439954 2.839546 35 H 6.318155 2.661425 4.490231 6.026277 6.368964 36 H 3.733877 5.619302 3.029658 3.327213 4.060541 37 H 2.444696 6.689262 8.096379 5.282415 6.154279 38 H 4.431561 8.051886 9.369301 7.234320 8.165389 39 H 6.775512 9.896121 11.083039 9.497808 10.454977 40 H 7.123146 9.273274 8.914130 9.030779 9.980976 41 H 4.918499 7.250496 6.643336 6.581229 7.521412 42 H 5.267637 6.497659 2.224013 3.351868 3.512605 43 H 4.666457 6.967223 3.798646 2.601367 2.690573 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630649 6.149579 0.000000 10 N 15.699050 14.237243 13.664952 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831068 15.431967 12 C 1.321287 2.197956 1.339590 7.200969 14.602780 13 C 3.608953 2.433215 1.453653 4.892117 12.323442 14 C 4.483232 2.890396 2.442540 3.774917 11.368314 15 C 4.964855 3.796124 3.315161 3.604462 10.972140 16 C 5.587582 4.290197 4.232033 4.024916 11.129163 17 C 6.169058 5.236728 5.156536 4.838989 11.391640 18 C 6.433170 5.900187 5.522782 5.126493 11.274886 19 C 5.689297 5.400375 4.755098 5.072925 11.463820 20 C 4.802983 4.316362 3.554080 4.522582 11.463589 21 C 5.793167 4.353393 3.768892 2.409281 9.945547 22 C 7.090782 5.402235 5.044702 1.299100 8.870261 23 C 9.187287 7.247347 7.169102 2.303191 7.766230 24 C 9.310191 7.570325 7.251752 1.377650 6.860313 25 C 10.641276 8.983527 8.579142 2.458612 5.385868 26 C 11.817436 10.044892 9.751990 3.743086 4.826393 27 C 13.052378 11.344927 10.983771 4.878459 3.505831 28 C 13.233059 11.694405 11.182781 5.072180 2.591208 29 C 12.202725 10.805755 10.184509 4.219928 3.506298 30 C 10.875595 9.433798 8.845822 2.835774 4.827476 31 C 14.592095 13.098985 12.550693 6.472173 1.157521 32 H 2.150505 2.099986 3.132924 8.589350 16.196466 33 H 2.149166 3.226976 2.128962 7.345825 14.520974 34 H 5.902436 4.280967 4.497669 4.102316 11.204146 35 H 7.465441 6.981732 6.606071 5.585132 11.054935 36 H 6.046764 4.896582 4.044461 2.566619 9.704403 37 H 10.040470 8.017295 8.055458 3.346257 7.734448 38 H 11.857319 9.960626 9.809595 4.102905 5.626911 39 H 13.960283 12.182547 11.890601 5.843231 3.488283 40 H 12.521947 11.278971 10.552423 4.848529 3.489132 41 H 10.100826 8.806575 8.111342 2.457355 5.644152 42 H 3.934432 3.309108 2.068701 4.954218 12.123246 43 H 4.151316 2.778069 2.083236 5.078763 12.379470 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070935 3.612002 1.516216 0.000000 15 C 4.720755 4.144353 2.695857 1.567884 0.000000 16 C 5.116641 5.057509 3.898218 2.589665 1.478453 17 C 5.835173 5.739916 4.984259 3.819893 2.449583 18 C 6.398181 5.872314 5.301031 4.368241 2.816615 19 C 5.875077 4.962055 4.502875 3.884361 2.437483 20 C 4.942791 3.921973 3.175981 2.672388 1.468807 21 C 5.500432 4.800248 2.594265 1.467412 1.580336 22 C 6.623083 6.177085 3.871059 2.617146 2.687383 23 C 8.502896 8.397770 6.064530 4.789424 4.902339 24 C 8.808821 8.382868 6.024526 4.833311 4.740913 25 C 10.211245 9.655283 7.301237 6.185124 5.972876 26 C 11.292287 10.882481 8.499209 7.339270 7.181646 27 C 12.584960 12.072777 9.697096 8.585154 8.355229 28 C 12.903027 12.175740 9.859090 8.844174 8.507844 29 C 11.977698 11.100377 8.854956 7.920835 7.522798 30 C 10.613761 9.797331 7.528336 6.552859 6.197623 31 C 14.299501 13.511057 11.215530 10.236608 9.863253 32 H 1.080588 3.137168 4.464567 4.892165 5.500682 33 H 3.150937 1.079889 2.879961 4.054626 4.431542 34 H 5.195533 5.483794 4.174836 2.766743 2.218539 35 H 7.454225 6.919468 6.345261 5.377750 3.813568 36 H 5.973411 4.902871 2.750883 2.174989 2.208851 37 H 9.268139 9.315262 7.001989 5.728585 5.882033 38 H 11.217630 11.003706 8.618414 7.404170 7.350340 39 H 13.432661 13.014006 10.621117 9.482156 9.287508 40 H 12.408048 11.373859 9.223620 8.393293 7.924376 41 H 9.942564 8.981502 6.797455 5.919165 5.502536 42 H 4.148686 2.668285 1.085139 2.174759 2.907592 43 H 3.892961 3.180763 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436843 2.723986 2.345461 1.333394 0.000000 21 C 2.639015 3.742885 4.083300 3.661890 2.647707 22 C 3.118584 4.179318 4.711232 4.633640 3.880061 23 C 4.785106 5.670371 6.419453 6.697109 6.157759 24 C 4.862187 5.630170 6.080318 6.236529 5.774579 25 C 6.107511 6.701737 6.966313 7.141205 6.828493 26 C 7.155358 7.721700 8.096238 8.395795 8.118496 27 C 8.360355 8.825433 9.067437 9.361585 9.174840 28 C 8.658395 9.038543 9.058641 9.245213 9.130775 29 C 7.822706 8.191463 8.070134 8.127941 8.011549 30 C 6.521251 6.991050 6.966233 7.000484 6.782515 31 C 10.017891 10.326356 10.263125 10.451528 10.406366 32 H 5.664146 6.313750 7.002047 6.630643 5.798975 33 H 5.513611 6.103225 5.986550 4.899314 3.914166 34 H 1.081342 2.107993 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160186 3.324115 36 H 3.477873 4.397050 4.403379 3.725548 2.718674 37 H 5.620882 6.455971 7.292204 7.671047 7.171172 38 H 7.190523 7.817503 8.373560 8.754035 8.426578 39 H 9.207527 9.664832 9.977554 10.338986 10.161635 40 H 8.326718 8.617366 8.319379 8.282168 8.232189 41 H 5.995532 6.454694 6.286962 6.171706 5.937285 42 H 4.304574 5.236326 5.258081 4.251397 2.951243 43 H 4.680610 5.870447 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331659 7.342571 9.050861 9.478891 10.911781 33 H 5.010797 6.458567 8.787059 8.609348 9.786123 34 H 2.952530 3.073437 4.322284 4.697485 6.032288 35 H 4.929630 5.373531 6.847114 6.424946 7.131697 36 H 1.084757 2.125537 4.475279 3.907785 4.939647 37 H 4.931717 3.482992 1.079533 2.208819 2.944550 38 H 6.307007 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143522 42 H 2.759962 4.148525 6.475284 6.207021 7.351365 43 H 3.057998 4.073608 6.035691 6.087507 7.361226 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776481 11.402042 33 H 11.074175 12.194523 12.175151 11.023470 9.775729 34 H 6.937787 8.214780 8.683301 7.987283 6.667086 35 H 8.197063 9.055472 8.979498 8.023095 7.045175 36 H 6.270533 7.329567 7.304644 6.205458 4.916321 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082517 42 H 8.631804 9.740123 9.747492 8.640708 7.374717 43 H 8.487241 9.693054 9.916890 8.980095 7.666275 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073616 5.610177 6.085560 0.000000 35 H 10.098333 8.024322 6.979223 4.187779 0.000000 36 H 8.618712 6.901065 4.882464 3.961574 5.184240 37 H 6.628426 9.736955 9.759685 5.032444 7.664704 38 H 4.579119 11.772932 11.295734 6.813332 8.525144 39 H 2.673590 14.052628 13.176774 8.982348 9.940569 40 H 2.673766 13.255369 11.196536 8.610503 8.216832 41 H 4.593569 10.783058 8.885519 6.287971 6.415746 42 H 11.050013 5.198642 2.576483 4.789561 6.248639 43 H 11.272302 4.796768 3.545942 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514074 6.336645 4.950902 4.297927 0.000000 41 H 4.097622 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476807 8.882139 10.717032 8.887229 43 H 3.194341 6.906361 8.550978 10.577584 9.394336 41 42 43 41 H 0.000000 42 H 6.536273 0.000000 43 H 7.010021 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201953 0.0637636 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3973395272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2728 1307. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1904 10. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000987 0.000000246 -0.000000538 2 9 0.000000406 0.000001804 -0.000000575 3 9 0.000001261 -0.000000082 0.000000740 4 8 -0.000000673 0.000000002 -0.000000027 5 1 -0.000000282 -0.000000033 -0.000000296 6 7 0.000000808 -0.000000311 0.000000515 7 7 0.000000095 -0.000000261 -0.000000067 8 7 0.000000513 -0.000000196 0.000000396 9 7 -0.000000225 -0.000000371 -0.000000142 10 7 -0.000000423 -0.000000938 -0.000000808 11 6 0.000000320 0.000000019 0.000000052 12 6 0.000000962 -0.000000390 0.000000726 13 6 0.000000096 -0.000000720 0.000000560 14 6 0.000000015 0.000000244 0.000000015 15 6 0.000000331 0.000000095 -0.000000300 16 6 0.000000392 0.000000829 -0.000000065 17 6 0.000001017 0.000001696 -0.000000059 18 6 0.000001137 0.000000937 0.000000063 19 6 0.000001493 0.000000853 0.000000382 20 6 0.000001344 0.000000393 0.000000466 21 6 0.000000189 -0.000000593 0.000000760 22 6 -0.000000308 0.000000043 -0.000000281 23 6 -0.000001211 0.000000038 -0.000000510 24 6 -0.000000744 -0.000000082 -0.000000288 25 6 -0.000000761 -0.000000199 -0.000000207 26 6 -0.000001204 -0.000000069 -0.000000475 27 6 -0.000001103 -0.000000207 -0.000000608 28 6 -0.000000697 -0.000000532 -0.000000233 29 6 -0.000000190 -0.000000552 0.000000054 30 6 -0.000000235 -0.000000414 0.000000060 31 6 -0.000000860 0.000000025 0.000000758 32 1 0.000000222 0.000000342 -0.000000077 33 1 0.000001223 -0.000000647 0.000000783 34 1 -0.000000071 0.000000981 -0.000000439 35 1 0.000001572 0.000001682 0.000000087 36 1 0.000000418 -0.000000563 0.000000239 37 1 -0.000001603 0.000000102 -0.000000800 38 1 -0.000001577 0.000000001 -0.000000758 39 1 -0.000001535 -0.000000149 -0.000000643 40 1 0.000000175 -0.000000631 0.000000346 41 1 0.000000119 -0.000000465 0.000000261 42 1 0.000000657 -0.000000876 0.000000621 43 1 -0.000000079 -0.000001051 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001804 RMS 0.000000676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000847 RMS 0.000000089 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 30 DE= -6.37D-12 DEPred=-1.03D-11 R= 6.18D-01 Trust test= 6.18D-01 RLast= 5.46D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00187 0.00271 0.00518 0.01020 Eigenvalues --- 0.01254 0.01460 0.01519 0.01569 0.01807 Eigenvalues --- 0.01853 0.01895 0.01913 0.02052 0.02096 Eigenvalues --- 0.02119 0.02169 0.02176 0.02206 0.02209 Eigenvalues --- 0.02231 0.02237 0.02240 0.02258 0.02373 Eigenvalues --- 0.02427 0.02465 0.02538 0.02579 0.02605 Eigenvalues --- 0.02861 0.03564 0.04221 0.04871 0.05364 Eigenvalues --- 0.05667 0.05769 0.05971 0.06551 0.07306 Eigenvalues --- 0.08475 0.08638 0.09246 0.10046 0.12399 Eigenvalues --- 0.13003 0.14973 0.15778 0.15870 0.15968 Eigenvalues --- 0.16000 0.16002 0.16011 0.16027 0.16133 Eigenvalues --- 0.16480 0.17814 0.19176 0.20176 0.21143 Eigenvalues --- 0.22004 0.22366 0.22856 0.22950 0.23860 Eigenvalues --- 0.23955 0.24175 0.24350 0.24422 0.24991 Eigenvalues --- 0.25070 0.25714 0.25968 0.26491 0.28055 Eigenvalues --- 0.29176 0.30032 0.30706 0.31767 0.32528 Eigenvalues --- 0.33249 0.33911 0.34405 0.35001 0.35091 Eigenvalues --- 0.35284 0.35326 0.35379 0.35409 0.35475 Eigenvalues --- 0.35503 0.35618 0.35747 0.35824 0.35967 Eigenvalues --- 0.36025 0.36476 0.36910 0.40519 0.42196 Eigenvalues --- 0.42761 0.43896 0.44028 0.46042 0.46400 Eigenvalues --- 0.46919 0.47765 0.48231 0.49255 0.49943 Eigenvalues --- 0.50584 0.51043 0.51971 0.52218 0.53500 Eigenvalues --- 0.55206 0.56454 0.57145 0.58743 0.60938 Eigenvalues --- 0.64991 0.68661 1.38669 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-6.76857294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.30944012D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98640 0.00000 0.00000 0.00000 0.00000 2.98640 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79168 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11364 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14654 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94074 0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D5 -0.81323 0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73368 0.00000 0.00000 0.00001 0.00001 1.73369 D7 2.95468 0.00000 0.00000 0.00001 0.00001 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87104 -0.00000 0.00000 -0.00002 -0.00002 -0.87105 D21 -3.02767 -0.00000 0.00000 -0.00002 -0.00002 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00002 -0.00002 1.18539 D23 2.25191 -0.00000 0.00000 -0.00002 -0.00002 2.25189 D24 0.09528 -0.00000 0.00000 -0.00003 -0.00003 0.09526 D25 -1.97483 0.00000 0.00000 -0.00002 -0.00002 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14990 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54405 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03823 D40 -2.56370 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10047 -0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21160 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 0.00000 0.00000 -2.85303 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80587 D53 0.03127 0.00000 0.00000 -0.00000 -0.00000 0.03127 D54 3.04261 -0.00000 0.00000 -0.00000 -0.00000 3.04260 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52025 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 -0.00000 0.00000 -0.00001 -0.00001 1.19203 D58 -2.07981 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56661 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09144 -0.00000 0.00000 -0.00003 -0.00003 -0.09147 D76 3.02307 -0.00000 0.00000 -0.00003 -0.00003 3.02304 D77 1.24747 -0.00000 0.00000 -0.00003 -0.00003 1.24745 D78 -1.92120 -0.00000 0.00000 -0.00003 -0.00003 -1.92122 D79 -2.68800 -0.00000 0.00000 -0.00002 -0.00002 -2.68803 D80 0.42651 -0.00000 0.00000 -0.00003 -0.00003 0.42648 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14002 -0.00000 0.00000 -0.00001 -0.00001 3.14001 D84 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14158 0.00000 0.00000 -0.00005 -0.00005 3.14155 D86 0.00000 -0.00000 0.00000 -0.00006 -0.00006 -0.00005 D87 -0.00067 -0.00000 0.00000 -0.00006 -0.00006 -0.00073 D88 3.14091 -0.00000 0.00000 -0.00006 -0.00006 3.14085 D89 -3.14149 -0.00000 0.00000 -0.00001 -0.00001 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D92 -3.14129 0.00000 0.00000 -0.00001 -0.00001 -3.14130 D93 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D94 0.00009 0.00000 0.00000 0.00001 0.00001 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.072093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732370 5.276472 7.318744 2 9 0 -1.124400 7.878607 3.771634 3 9 0 3.833889 9.718417 3.960065 4 8 0 3.139088 5.677534 4.877601 5 1 0 3.376451 5.429727 3.958004 6 7 0 5.319203 7.406070 0.969702 7 7 0 4.495554 6.001712 2.519310 8 7 0 4.997250 7.113022 3.110282 9 7 0 2.016807 7.547605 8.471754 10 7 0 -0.447538 9.373915 15.438022 11 6 0 4.708955 6.227688 1.237404 12 6 0 5.478527 7.936230 2.169429 13 6 0 4.933957 7.260286 4.555071 14 6 0 3.530261 6.987474 5.059175 15 6 0 2.380697 8.044582 4.920299 16 6 0 1.044441 7.520360 4.566128 17 6 0 0.090661 8.347969 4.105345 18 6 0 0.283257 9.778531 4.194015 19 6 0 1.558736 10.217492 4.182621 20 6 0 2.589491 9.395958 4.384034 21 6 0 3.039272 7.615346 6.291248 22 6 0 2.290147 6.928072 7.363094 23 6 0 1.089497 5.482320 8.895290 24 6 0 1.332953 6.743747 9.357236 25 6 0 0.942543 7.293538 10.668611 26 6 0 0.246846 6.522338 11.606519 27 6 0 -0.112804 7.051962 12.832769 28 6 0 0.221379 8.374046 13.142990 29 6 0 0.916103 9.154725 12.215202 30 6 0 1.270626 8.614349 10.991057 31 6 0 -0.148826 8.927325 14.412749 32 1 0 4.414356 5.518350 0.477324 33 1 0 5.925149 8.892244 2.399048 34 1 0 0.837597 6.466733 4.694136 35 1 0 -0.579417 10.398718 4.431341 36 1 0 3.646253 8.420528 6.691190 37 1 0 0.579770 4.667520 9.386891 38 1 0 -0.019954 5.496055 11.383210 39 1 0 -0.651537 6.446441 13.552180 40 1 0 1.174935 10.179319 12.455918 41 1 0 1.808696 9.212690 10.266962 42 1 0 5.278452 8.257008 4.810797 43 1 0 5.595309 6.522974 5.016597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245401 0.000000 3 F 5.952141 5.291978 0.000000 4 O 2.845854 4.923943 4.201590 0.000000 5 H 3.744471 5.127320 4.313017 0.981533 0.000000 6 N 7.596768 7.042310 4.061450 4.797125 4.075557 7 N 5.585313 6.055984 4.040727 2.739822 1.910340 8 N 5.634138 6.204684 2.977183 2.938844 2.485781 9 N 2.562885 5.662850 5.326308 4.204119 5.167976 10 N 9.352203 11.781286 12.255317 11.749452 12.726756 11 C 6.837219 6.570836 4.512628 4.002272 3.132726 12 C 6.900974 6.794779 3.014531 4.231888 3.728308 13 C 4.671570 6.140015 2.758005 2.414681 2.476542 14 C 3.356425 4.910982 2.959440 1.379104 1.913847 15 C 3.719583 3.692246 2.415687 2.485939 2.958885 16 C 3.617343 2.337399 3.602747 2.807235 3.190428 17 C 4.738695 1.344633 3.988858 4.125591 4.397074 18 C 5.668544 2.402002 3.558839 5.043931 5.341877 19 C 5.854835 3.583086 2.339856 4.857131 5.126132 20 C 5.130044 4.058371 1.353608 3.791087 4.065931 21 C 2.869508 4.873800 3.238632 2.400725 3.214755 22 C 1.743808 5.045912 4.663665 2.908990 3.875530 23 C 1.714979 6.074157 7.059225 4.514505 5.441481 24 C 2.543202 6.206886 6.650774 4.946318 5.920661 25 C 3.989234 7.223770 7.697046 6.400944 7.377665 26 C 4.705739 8.068780 9.030508 7.372727 8.335947 27 C 6.079597 9.154826 10.070315 8.703365 9.673055 28 C 6.767562 9.480448 9.959100 9.170652 10.148274 29 C 6.299400 8.779862 8.773741 8.418605 9.386706 30 C 4.984026 7.641828 7.564663 7.034940 8.002509 31 C 8.197106 10.737080 11.213673 10.596725 11.574216 32 H 7.352318 6.863025 5.486984 4.584112 3.633213 33 H 7.406525 7.253109 2.737280 4.923385 4.573317 34 H 3.017599 2.587244 4.482196 2.439950 2.839551 35 H 6.318137 2.661424 4.490231 6.026276 6.368972 36 H 3.733880 5.619307 3.029648 3.327212 4.060540 37 H 2.444696 6.689273 8.096375 5.282417 6.154282 38 H 4.431562 8.051860 9.369287 7.234323 8.165393 39 H 6.775512 9.896150 11.083030 9.497810 10.454980 40 H 7.123145 9.273457 8.914145 9.030773 9.980974 41 H 4.918498 7.250663 6.643351 6.581222 7.521410 42 H 5.267646 6.497658 2.224011 3.351869 3.512603 43 H 4.666471 6.967221 3.798647 2.601367 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630653 6.149576 0.000000 10 N 15.699044 14.237241 13.664937 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339591 7.200961 14.602765 13 C 3.608953 2.433214 1.453653 4.892108 12.323414 14 C 4.483227 2.890403 2.442540 3.774915 11.368309 15 C 4.964849 3.796141 3.315164 3.604475 10.972171 16 C 5.587569 4.290214 4.232033 4.024942 11.129230 17 C 6.169042 5.236746 5.156535 4.839023 11.391742 18 C 6.433158 5.900208 5.522784 5.126527 11.274993 19 C 5.689293 5.400399 4.755104 5.072947 11.463892 20 C 4.802982 4.316385 3.554088 4.522592 11.463625 21 C 5.793163 4.353400 3.768893 2.409280 9.945546 22 C 7.090777 5.402241 5.044702 1.299100 8.870261 23 C 9.187283 7.247352 7.169103 2.303191 7.766230 24 C 9.310187 7.570329 7.251749 1.377650 6.860313 25 C 10.641271 8.983530 8.579136 2.458612 5.385868 26 C 11.817431 10.044896 9.751989 3.743086 4.826393 27 C 13.052373 11.344929 10.983767 4.878459 3.505831 28 C 13.233054 11.694405 11.182770 5.072180 2.591208 29 C 12.202720 10.805752 10.184492 4.219928 3.506298 30 C 10.875590 9.433797 8.845808 2.835774 4.827476 31 C 14.592090 13.098984 12.550680 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589356 16.196477 33 H 2.149166 3.226977 2.128962 7.345811 14.520950 34 H 5.902420 4.280977 4.497666 4.102343 11.204212 35 H 7.465427 6.981752 6.606073 5.585173 11.055073 36 H 6.046760 4.896587 4.044461 2.566612 9.704388 37 H 10.040465 8.017300 8.055459 3.346257 7.734449 38 H 11.857314 9.960634 9.809600 4.102905 5.626911 39 H 13.960279 12.182551 11.890600 5.843231 3.488283 40 H 12.521942 11.278966 10.552401 4.848529 3.489132 41 H 10.100820 8.806571 8.111322 2.457354 5.644152 42 H 3.934433 3.309108 2.068701 4.954209 12.123216 43 H 4.151320 2.778060 2.083235 5.078745 12.379417 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611995 1.516216 0.000000 15 C 4.720763 4.144342 2.695858 1.567884 0.000000 16 C 5.116645 5.057492 3.898217 2.589664 1.478453 17 C 5.835179 5.739895 4.984257 3.819893 2.449582 18 C 6.398190 5.872295 5.301031 4.368241 2.816615 19 C 5.875093 4.962041 4.502877 3.884362 2.437484 20 C 4.942807 3.921964 3.175983 2.672388 1.468807 21 C 5.500434 4.800242 2.594265 1.467412 1.580337 22 C 6.623084 6.177079 3.871058 2.617146 2.687386 23 C 8.502897 8.397765 6.064531 4.789425 4.902340 24 C 8.808823 8.382861 6.024519 4.833310 4.740922 25 C 10.211247 9.655273 7.301223 6.185122 5.972893 26 C 11.292289 10.882475 8.499206 7.339270 7.181650 27 C 12.584962 12.072768 9.697086 8.585153 8.355240 28 C 12.903029 12.175727 9.859067 8.844170 8.507870 29 C 11.977701 11.100361 8.854923 7.920829 7.522837 30 C 10.613764 9.797315 7.528306 6.552854 6.197661 31 C 14.299503 13.511042 11.215504 10.236604 9.863283 32 H 1.080588 3.137168 4.464566 4.892168 5.500694 33 H 3.150937 1.079888 2.879962 4.054616 4.431521 34 H 5.195532 5.483776 4.174833 2.766742 2.218538 35 H 7.454234 6.919449 6.345262 5.377751 3.813569 36 H 5.973413 4.902866 2.750881 2.174988 2.208851 37 H 9.268140 9.315258 7.001990 5.728587 5.882034 38 H 11.217631 11.003704 8.618424 7.404173 7.350329 39 H 13.432663 13.013999 10.621114 9.482156 9.287512 40 H 12.408051 11.373839 9.223577 8.393286 7.924426 41 H 9.942567 8.981483 6.797413 5.919157 5.502587 42 H 4.148686 2.668286 1.085139 2.174760 2.907593 43 H 3.892957 3.180770 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436843 2.723986 2.345461 1.333395 0.000000 21 C 2.639017 3.742888 4.083304 3.661892 2.647706 22 C 3.118591 4.179326 4.711240 4.633644 3.880060 23 C 4.785111 5.670378 6.419458 6.697111 6.157758 24 C 4.862209 5.630201 6.080347 6.236547 5.774586 25 C 6.107547 6.701790 6.966365 7.141238 6.828508 26 C 7.155370 7.721718 8.096255 8.395802 8.118497 27 C 8.360381 8.825472 9.067475 9.361607 9.174849 28 C 8.658451 9.038627 9.058728 9.245271 9.130804 29 C 7.822785 8.191580 8.070258 8.128027 8.011593 30 C 6.521326 6.991159 6.966347 7.000563 6.782557 31 C 10.017954 10.326451 10.263224 10.451595 10.406399 32 H 5.664158 6.313764 7.002065 6.630665 5.798996 33 H 5.513584 6.103190 5.986514 4.899283 3.914142 34 H 1.081342 2.107993 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160186 3.324116 36 H 3.477875 4.397054 4.403384 3.725550 2.718672 37 H 5.620887 6.455977 7.292208 7.671048 7.171170 38 H 7.190505 7.817478 8.373534 8.754012 8.426561 39 H 9.207540 9.664852 9.977570 10.338993 10.161635 40 H 8.326817 8.617515 8.319541 8.282283 8.232250 41 H 5.995630 6.454836 6.287116 6.171816 5.937346 42 H 4.304574 5.236325 5.258082 4.251398 2.951244 43 H 4.680609 5.870446 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727194 3.023651 2.507575 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419854 28 C 7.447316 6.306967 5.211398 4.269122 2.794660 29 C 6.478485 5.512616 4.953629 3.762253 2.420054 30 C 5.119992 4.128567 3.772884 2.484433 1.398625 31 C 8.822927 7.722904 6.621471 5.702798 4.228347 32 H 6.331664 7.342575 9.050863 9.478896 10.911788 33 H 5.010786 6.458557 8.787051 8.609336 9.786107 34 H 2.952533 3.073446 4.322292 4.697511 6.032327 35 H 4.929637 5.373542 6.847122 6.424982 7.131763 36 H 1.084757 2.125536 4.475279 3.907780 4.939639 37 H 4.931717 3.482993 1.079533 2.208819 2.944551 38 H 6.307007 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932017 6.144197 5.894674 4.629250 3.402383 41 H 4.457816 3.726086 4.039108 2.673875 2.143522 42 H 2.759962 4.148525 6.475285 6.207014 7.351352 43 H 3.057996 4.073604 6.035690 6.087492 7.361200 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926237 13.247799 13.643868 12.776493 11.402053 33 H 11.074164 12.194509 12.175131 11.023444 9.775705 34 H 6.937804 8.214810 8.683357 7.987358 6.667157 35 H 8.197086 9.055522 8.979610 8.023253 7.045317 36 H 6.270531 7.329562 7.304632 6.205439 4.916302 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082517 42 H 8.631801 9.740114 9.747468 8.640672 7.374685 43 H 8.487234 9.693035 9.916847 8.980034 7.666218 31 32 33 34 35 31 C 0.000000 32 H 15.054562 0.000000 33 H 13.461925 4.166375 0.000000 34 H 10.073678 5.610182 6.085534 0.000000 35 H 10.098461 8.024339 6.979187 4.187780 0.000000 36 H 8.618698 6.901069 4.882455 3.961576 5.184249 37 H 6.628427 9.736957 9.759678 5.032453 7.664712 38 H 4.579120 11.772933 11.295730 6.813319 8.525115 39 H 2.673590 14.052633 13.176764 8.982364 9.940593 40 H 2.673766 13.255384 11.196505 8.610595 8.217038 41 H 4.593570 10.783071 8.885490 6.288060 6.415934 42 H 11.049985 5.198643 2.576485 4.789560 6.248642 43 H 11.272253 4.796762 3.545955 4.768959 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243085 0.000000 39 H 8.333139 4.693646 2.450829 0.000000 40 H 6.514050 6.336646 4.950902 4.297926 0.000000 41 H 4.097594 4.789921 4.289912 4.949499 2.475390 42 H 2.495334 7.476809 8.882150 10.717029 8.887182 43 H 3.194338 6.906360 8.550994 10.577577 9.394257 41 42 43 41 H 0.000000 42 H 6.536227 0.000000 43 H 7.009946 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201933 0.0637633 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3960110237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000002 -0.000011 0.000006 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3306. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3306 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000995 0.000000115 -0.000000495 2 9 0.000000544 0.000001848 -0.000000468 3 9 0.000001109 -0.000000170 0.000000789 4 8 -0.000000522 -0.000000187 -0.000000187 5 1 -0.000000420 0.000000051 -0.000000196 6 7 0.000000843 -0.000000179 0.000000250 7 7 0.000000151 0.000000026 0.000000022 8 7 0.000000235 -0.000000300 0.000000176 9 7 -0.000000288 -0.000000244 0.000000029 10 7 -0.000000591 -0.000000772 -0.000000551 11 6 0.000000289 -0.000000091 0.000000216 12 6 0.000001042 -0.000000587 0.000001050 13 6 0.000000275 -0.000000748 0.000000515 14 6 0.000000039 0.000000055 -0.000000055 15 6 0.000000584 0.000000351 -0.000000099 16 6 0.000000393 0.000000867 -0.000000151 17 6 0.000000765 0.000001638 -0.000000215 18 6 0.000001214 0.000001034 0.000000118 19 6 0.000001652 0.000000699 0.000000414 20 6 0.000001321 0.000000491 0.000000240 21 6 0.000000025 -0.000000457 0.000000552 22 6 -0.000000147 -0.000000097 -0.000000198 23 6 -0.000001056 0.000000075 -0.000000454 24 6 -0.000000822 -0.000000139 -0.000000363 25 6 -0.000000696 -0.000000206 -0.000000229 26 6 -0.000001129 -0.000000102 -0.000000523 27 6 -0.000001131 -0.000000180 -0.000000508 28 6 -0.000000741 -0.000000508 -0.000000223 29 6 -0.000000214 -0.000000488 0.000000092 30 6 -0.000000258 -0.000000475 0.000000006 31 6 -0.000000697 -0.000000187 0.000000442 32 1 0.000000183 0.000000346 -0.000000099 33 1 0.000001210 -0.000000631 0.000000785 34 1 -0.000000118 0.000000907 -0.000000418 35 1 0.000001556 0.000001667 0.000000162 36 1 0.000000348 -0.000000490 0.000000295 37 1 -0.000001609 0.000000152 -0.000000840 38 1 -0.000001566 -0.000000010 -0.000000752 39 1 -0.000001531 -0.000000143 -0.000000661 40 1 0.000000130 -0.000000617 0.000000313 41 1 0.000000103 -0.000000458 0.000000254 42 1 0.000000603 -0.000000856 0.000000617 43 1 -0.000000084 -0.000000998 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 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 0.000000512 RMS 0.000000077 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 31 DE= 1.09D-11 DEPred=-2.07D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.51D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00050 0.00175 0.00266 0.00414 0.01020 Eigenvalues --- 0.01262 0.01462 0.01515 0.01551 0.01809 Eigenvalues --- 0.01849 0.01890 0.01943 0.02046 0.02098 Eigenvalues --- 0.02120 0.02170 0.02175 0.02207 0.02211 Eigenvalues --- 0.02231 0.02237 0.02240 0.02269 0.02373 Eigenvalues --- 0.02456 0.02472 0.02536 0.02583 0.02605 Eigenvalues --- 0.02851 0.03600 0.04274 0.04929 0.05354 Eigenvalues --- 0.05672 0.05769 0.05994 0.06570 0.07332 Eigenvalues --- 0.08445 0.08579 0.09214 0.10095 0.12471 Eigenvalues --- 0.12985 0.14931 0.15762 0.15869 0.15972 Eigenvalues --- 0.16000 0.16002 0.16011 0.16013 0.16139 Eigenvalues --- 0.16467 0.17815 0.19298 0.20105 0.21126 Eigenvalues --- 0.22000 0.22351 0.22853 0.22946 0.23901 Eigenvalues --- 0.23963 0.24153 0.24369 0.24431 0.24989 Eigenvalues --- 0.25077 0.25704 0.25950 0.26527 0.28257 Eigenvalues --- 0.29197 0.30038 0.30745 0.31828 0.32471 Eigenvalues --- 0.33237 0.33951 0.34402 0.35000 0.35092 Eigenvalues --- 0.35281 0.35329 0.35384 0.35408 0.35475 Eigenvalues --- 0.35505 0.35622 0.35750 0.35827 0.35971 Eigenvalues --- 0.36042 0.36558 0.36962 0.40517 0.42200 Eigenvalues --- 0.42763 0.43574 0.43944 0.46031 0.46456 Eigenvalues --- 0.46928 0.47821 0.48240 0.49340 0.50002 Eigenvalues --- 0.50736 0.51189 0.52078 0.52269 0.53545 Eigenvalues --- 0.55451 0.56464 0.57395 0.58846 0.60919 Eigenvalues --- 0.65010 0.68565 1.35657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-9.68278633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25837 0.74163 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98640 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08078 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11364 0.00000 0.00000 -0.00000 0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14654 0.00000 -0.00000 0.00000 -0.00000 2.14654 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94074 0.00000 0.00000 0.00000 0.00000 1.94074 A49 1.98896 -0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93382 -0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.14000 -0.00000 -0.00001 0.00000 -0.00001 3.13999 D5 -0.81322 0.00000 -0.00001 0.00001 -0.00000 -0.81323 D6 1.73369 -0.00000 -0.00001 0.00001 -0.00001 1.73369 D7 2.95469 -0.00000 -0.00001 0.00001 -0.00001 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 -0.00000 0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01007 -0.00000 -0.00001 0.00000 -0.00000 0.01007 D20 -0.87105 0.00000 0.00001 -0.00001 0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00001 0.00000 -3.02768 D22 1.18539 0.00000 0.00001 -0.00001 0.00000 1.18540 D23 2.25189 0.00000 0.00002 -0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00002 -0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00002 -0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14059 0.00000 0.00001 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14990 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54405 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03823 -0.00000 0.00000 -0.00000 -0.00000 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00001 -0.00000 -0.07508 D43 0.10047 0.00000 -0.00000 0.00000 -0.00000 0.10047 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85303 -0.00000 -0.00000 0.00000 0.00000 -2.85303 D48 0.30299 -0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25771 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 0.00000 2.32128 D52 -0.80587 -0.00000 -0.00000 0.00000 0.00000 -0.80587 D53 0.03127 -0.00000 0.00000 -0.00001 -0.00000 0.03127 D54 3.04260 0.00000 0.00000 -0.00000 -0.00000 3.04260 D55 -2.52025 -0.00000 0.00000 -0.00001 -0.00000 -2.52025 D56 0.49109 0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19203 0.00000 0.00000 -0.00001 -0.00000 1.19203 D58 -2.07981 0.00000 0.00000 -0.00001 -0.00000 -2.07982 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56661 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 0.00000 0.00000 -0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69570 D73 2.76664 0.00000 -0.00000 0.00001 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09147 0.00000 0.00002 -0.00002 0.00001 -0.09147 D76 3.02304 0.00000 0.00002 -0.00002 0.00001 3.02305 D77 1.24745 0.00000 0.00002 -0.00001 0.00000 1.24745 D78 -1.92122 0.00000 0.00002 -0.00001 0.00001 -1.92122 D79 -2.68803 0.00000 0.00002 -0.00002 0.00000 -2.68803 D80 0.42648 0.00000 0.00002 -0.00002 0.00000 0.42649 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00001 0.00000 -0.00000 -3.13557 D83 3.14001 0.00000 0.00001 0.00000 0.00001 3.14002 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D85 3.14155 0.00000 0.00004 0.00001 0.00005 -3.14158 D86 -0.00005 0.00000 0.00004 0.00001 0.00005 0.00000 D87 -0.00073 0.00000 0.00004 0.00001 0.00006 -0.00067 D88 3.14085 0.00000 0.00005 0.00001 0.00006 3.14091 D89 -3.14149 0.00000 0.00001 -0.00000 0.00000 -3.14149 D90 0.00028 0.00000 0.00001 0.00000 0.00001 0.00029 D91 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14130 -0.00000 0.00000 0.00000 0.00001 -3.14129 D93 -3.14144 -0.00000 -0.00001 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.973683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732370 5.276468 7.318744 2 9 0 -1.124394 7.878641 3.771648 3 9 0 3.833911 9.718412 3.960079 4 8 0 3.139079 5.677530 4.877597 5 1 0 3.376432 5.429726 3.957997 6 7 0 5.319196 7.406068 0.969697 7 7 0 4.495533 6.001712 2.519300 8 7 0 4.997244 7.113013 3.110277 9 7 0 2.016815 7.547598 8.471757 10 7 0 -0.447569 9.373923 15.438007 11 6 0 4.708933 6.227693 1.237394 12 6 0 5.478530 7.936219 2.169427 13 6 0 4.933959 7.260269 4.555067 14 6 0 3.530262 6.987466 5.059174 15 6 0 2.380706 8.044583 4.920304 16 6 0 1.044446 7.520373 4.566135 17 6 0 0.090672 8.347992 4.105357 18 6 0 0.283279 9.778552 4.194032 19 6 0 1.558762 10.217503 4.182636 20 6 0 2.589511 9.395960 4.384045 21 6 0 3.039281 7.615338 6.291251 22 6 0 2.290154 6.928066 7.363096 23 6 0 1.089498 5.482316 8.895290 24 6 0 1.332958 6.743742 9.357237 25 6 0 0.942544 7.293534 10.668611 26 6 0 0.246898 6.522316 11.606542 27 6 0 -0.112760 7.051944 12.832788 28 6 0 0.221365 8.374049 13.142982 29 6 0 0.916040 9.154744 12.215173 30 6 0 1.270572 8.614366 10.991031 31 6 0 -0.148849 8.927332 14.412738 32 1 0 4.414323 5.518363 0.477311 33 1 0 5.925166 8.892226 2.399051 34 1 0 0.837593 6.466748 4.694141 35 1 0 -0.579389 10.398745 4.431362 36 1 0 3.646268 8.420515 6.691194 37 1 0 0.579762 4.667520 9.386887 38 1 0 -0.019852 5.496016 11.383255 39 1 0 -0.651453 6.446409 13.552217 40 1 0 1.174828 10.179355 12.455868 41 1 0 1.808604 9.212720 10.266919 42 1 0 5.278464 8.256985 4.810797 43 1 0 5.595307 6.522948 5.016586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245407 0.000000 3 F 5.952140 5.291980 0.000000 4 O 2.845853 4.923943 4.201590 0.000000 5 H 3.744469 5.127314 4.313017 0.981533 0.000000 6 N 7.596770 7.042309 4.061452 4.797128 4.075561 7 N 5.585312 6.055974 4.040723 2.739822 1.910341 8 N 5.634137 6.204680 2.977182 2.938845 2.485783 9 N 2.562885 5.662845 5.326303 4.204119 5.167975 10 N 9.352203 11.781252 12.255308 11.749452 12.726755 11 C 6.837219 6.570828 4.512626 4.002274 3.132729 12 C 6.900975 6.794781 3.014535 4.231890 3.728312 13 C 4.671568 6.140014 2.758004 2.414681 2.476544 14 C 3.356425 4.910982 2.959439 1.379104 1.913847 15 C 3.719585 3.692246 2.415686 2.485939 2.958882 16 C 3.617348 2.337399 3.602748 2.807235 3.190423 17 C 4.738701 1.344633 3.988859 4.125591 4.397069 18 C 5.668549 2.402002 3.558839 5.043930 5.341872 19 C 5.854839 3.583087 2.339856 4.857132 5.126129 20 C 5.130045 4.058371 1.353608 3.791087 4.065929 21 C 2.869507 4.873800 3.238630 2.400724 3.214754 22 C 1.743808 5.045912 4.663662 2.908990 3.875529 23 C 1.714979 6.074158 7.059222 4.514504 5.441479 24 C 2.543202 6.206881 6.650770 4.946317 5.920660 25 C 3.989234 7.223758 7.697040 6.400943 7.377664 26 C 4.705739 8.068806 9.030508 7.372725 8.335945 27 C 6.079597 9.154839 10.070314 8.703363 9.673054 28 C 6.767562 9.480422 9.959092 9.170652 10.148273 29 C 6.299400 8.779802 8.773726 8.418607 9.386706 30 C 4.984026 7.641770 7.564649 7.034941 8.002508 31 C 8.197106 10.737049 11.213664 10.596726 11.574215 32 H 7.352319 6.863014 5.486981 4.584114 3.633215 33 H 7.406526 7.253115 2.737287 4.923387 4.573321 34 H 3.017603 2.587244 4.482197 2.439950 2.839547 35 H 6.318143 2.661424 4.490231 6.026276 6.368968 36 H 3.733880 5.619306 3.029642 3.327212 4.060541 37 H 2.444696 6.689271 8.096372 5.282416 6.154280 38 H 4.431561 8.051924 9.369294 7.234320 8.165390 39 H 6.775512 9.896186 11.083032 9.497807 10.454978 40 H 7.123146 9.273370 8.914124 9.030775 9.980974 41 H 4.918499 7.250572 6.643329 6.581225 7.521411 42 H 5.267643 6.497659 2.224010 3.351869 3.512604 43 H 4.666468 6.967220 3.798646 2.601366 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630652 6.149576 0.000000 10 N 15.699045 14.237242 13.664942 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200962 14.602769 13 C 3.608953 2.433214 1.453653 4.892110 12.323423 14 C 4.483228 2.890401 2.442540 3.774915 11.368310 15 C 4.964849 3.796134 3.315161 3.604473 10.972162 16 C 5.587568 4.290206 4.232030 4.024938 11.129212 17 C 6.169040 5.236736 5.156531 4.839019 11.391715 18 C 6.433154 5.900197 5.522779 5.126522 11.274965 19 C 5.689289 5.400389 4.755100 5.072944 11.463872 20 C 4.802981 4.316377 3.554084 4.522589 11.463612 21 C 5.793163 4.353398 3.768892 2.409280 9.945546 22 C 7.090778 5.402239 5.044702 1.299100 8.870261 23 C 9.187284 7.247351 7.169102 2.303191 7.766230 24 C 9.310187 7.570328 7.251749 1.377650 6.860313 25 C 10.641272 8.983529 8.579137 2.458612 5.385868 26 C 11.817432 10.044894 9.751986 3.743086 4.826393 27 C 13.052374 11.344928 10.983765 4.878459 3.505831 28 C 13.233055 11.694405 11.182773 5.072180 2.591208 29 C 12.202720 10.805754 10.184499 4.219928 3.506298 30 C 10.875591 9.433799 8.845814 2.835774 4.827477 31 C 14.592090 13.098985 12.550683 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196474 33 H 2.149166 3.226977 2.128962 7.345814 14.520956 34 H 5.902421 4.280972 4.497665 4.102338 11.204194 35 H 7.465424 6.981741 6.606069 5.585168 11.055038 36 H 6.046760 4.896586 4.044460 2.566614 9.704392 37 H 10.040466 8.017299 8.055459 3.346257 7.734449 38 H 11.857315 9.960629 9.809593 4.102905 5.626911 39 H 13.960279 12.182548 11.890595 5.843231 3.488282 40 H 12.521942 11.278970 10.552412 4.848529 3.489132 41 H 10.100821 8.806575 8.111333 2.457354 5.644152 42 H 3.934433 3.309108 2.068701 4.954211 12.123225 43 H 4.151318 2.778062 2.083235 5.078751 12.379436 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611996 1.516216 0.000000 15 C 4.720758 4.144344 2.695858 1.567884 0.000000 16 C 5.116640 5.057494 3.898216 2.589664 1.478453 17 C 5.835171 5.739896 4.984257 3.819892 2.449582 18 C 6.398181 5.872295 5.301030 4.368241 2.816615 19 C 5.875084 4.962041 4.502877 3.884362 2.437484 20 C 4.942801 3.921965 3.175983 2.672388 1.468807 21 C 5.500433 4.800243 2.594266 1.467412 1.580338 22 C 6.623084 6.177080 3.871058 2.617146 2.687386 23 C 8.502897 8.397766 6.064530 4.789425 4.902340 24 C 8.808823 8.382862 6.024520 4.833310 4.740921 25 C 10.211246 9.655275 7.301227 6.185122 5.972889 26 C 11.292289 10.882474 8.499201 7.339269 7.181658 27 C 12.584962 12.072768 9.697084 8.585152 8.355244 28 C 12.903028 12.175730 9.859074 8.844171 8.507863 29 C 11.977699 11.100366 8.854938 7.920831 7.522819 30 C 10.613763 9.797320 7.528321 6.552856 6.197642 31 C 14.299502 13.511046 11.215512 10.236605 9.863275 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054618 4.431525 34 H 5.195529 5.483779 4.174833 2.766743 2.218538 35 H 7.454224 6.919449 6.345262 5.377751 3.813569 36 H 5.973412 4.902866 2.750883 2.174988 2.208851 37 H 9.268140 9.315259 7.001990 5.728586 5.882033 38 H 11.217631 11.003701 8.618410 7.404170 7.350347 39 H 13.432663 13.013998 10.621107 9.482155 9.287522 40 H 12.408049 11.373846 9.223599 8.393289 7.924400 41 H 9.942566 8.981491 6.797438 5.919161 5.502557 42 H 4.148686 2.668286 1.085139 2.174760 2.907595 43 H 3.892958 3.180768 1.092713 2.117074 3.557851 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639017 3.742888 4.083304 3.661893 2.647706 22 C 3.118591 4.179327 4.711240 4.633644 3.880060 23 C 4.785111 5.670379 6.419459 6.697112 6.157757 24 C 4.862206 5.630198 6.080343 6.236545 5.774584 25 C 6.107540 6.701780 6.966356 7.141231 6.828503 26 C 7.155385 7.721740 8.096277 8.395819 8.118505 27 C 8.360389 8.825484 9.067488 9.361617 9.174853 28 C 8.658437 9.038607 9.058707 9.245256 9.130794 29 C 7.822751 8.191531 8.070206 8.127988 8.011570 30 C 6.521291 6.991110 6.966295 7.000524 6.782533 31 C 10.017938 10.326427 10.263199 10.451577 10.406388 32 H 5.664150 6.313753 7.002053 6.630655 5.798989 33 H 5.513588 6.103195 5.986519 4.899288 3.914147 34 H 1.081342 2.107993 3.394911 3.853555 3.427194 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477874 4.397053 4.403382 3.725549 2.718670 37 H 5.620886 6.455977 7.292207 7.671048 7.171169 38 H 7.190541 7.817530 8.373585 8.754049 8.426582 39 H 9.207559 9.664881 9.977601 10.339016 10.161647 40 H 8.326768 8.617442 8.319461 8.282223 8.232215 41 H 5.995574 6.454757 6.287029 6.171751 5.937306 42 H 4.304575 5.236326 5.258083 4.251400 2.951246 43 H 4.680609 5.870445 6.284361 5.535242 4.205844 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588321 2.539050 1.474583 0.000000 26 C 6.102820 4.727194 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447316 6.306967 5.211398 4.269123 2.794660 29 C 6.478485 5.512616 4.953629 3.762253 2.420054 30 C 5.119992 4.128567 3.772884 2.484433 1.398625 31 C 8.822927 7.722904 6.621471 5.702798 4.228348 32 H 6.331662 7.342574 9.050863 9.478895 10.911786 33 H 5.010788 6.458559 8.787052 8.609338 9.786110 34 H 2.952533 3.073446 4.322292 4.697507 6.032319 35 H 4.929637 5.373542 6.847124 6.424979 7.131752 36 H 1.084757 2.125536 4.475280 3.907782 4.939641 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932018 6.144197 5.894674 4.629250 3.402383 41 H 4.457817 3.726087 4.039108 2.673876 2.143522 42 H 2.759963 4.148525 6.475284 6.207015 7.351355 43 H 3.057998 4.073606 6.035691 6.087497 7.361208 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926238 13.247799 13.643866 12.776488 11.402049 33 H 11.074163 12.194509 12.175135 11.023452 9.775713 34 H 6.937816 8.214815 8.683343 7.987327 6.667125 35 H 8.197113 9.055538 8.979584 8.023188 7.045255 36 H 6.270528 7.329561 7.304636 6.205448 4.916311 37 H 2.911690 4.247270 5.289146 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082518 42 H 8.631795 9.740111 9.747475 8.640688 7.374701 43 H 8.487226 9.693032 9.916862 8.980064 7.666248 31 32 33 34 35 31 C 0.000000 32 H 15.054559 0.000000 33 H 13.461930 4.166375 0.000000 34 H 10.073662 5.610177 6.085539 0.000000 35 H 10.098429 8.024326 6.979192 4.187779 0.000000 36 H 8.618702 6.901067 4.882456 3.961576 5.184247 37 H 6.628428 9.736957 9.759679 5.032450 7.664711 38 H 4.579120 11.772936 11.295725 6.813353 8.525178 39 H 2.673591 14.052634 13.176762 8.982381 9.940631 40 H 2.673766 13.255376 11.196516 8.610551 8.216940 41 H 4.593570 10.783064 8.885502 6.288011 6.415831 42 H 11.049994 5.198643 2.576485 4.789561 6.248643 43 H 11.272270 4.796763 3.545952 4.768959 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633896 2.243085 0.000000 39 H 8.333135 4.693646 2.450829 0.000000 40 H 6.514062 6.336646 4.950902 4.297927 0.000000 41 H 4.097611 4.789922 4.289912 4.949499 2.475389 42 H 2.495335 7.476808 8.882135 10.717020 8.887207 43 H 3.194342 6.906362 8.550969 10.577564 9.394300 41 42 43 41 H 0.000000 42 H 6.536255 0.000000 43 H 7.009992 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201939 0.0637634 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3964329227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000027 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3321 3214. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2274. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3103 2921. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000964 0.000000069 -0.000000494 2 9 0.000000583 0.000001917 -0.000000460 3 9 0.000001336 -0.000000129 0.000000652 4 8 -0.000000521 -0.000000020 -0.000000189 5 1 -0.000000366 0.000000073 -0.000000209 6 7 0.000000864 -0.000000149 0.000000340 7 7 0.000000110 -0.000000050 0.000000074 8 7 0.000000332 -0.000000404 0.000000298 9 7 -0.000000351 -0.000000215 0.000000019 10 7 -0.000000673 -0.000000548 -0.000000079 11 6 0.000000312 -0.000000015 0.000000176 12 6 0.000000952 -0.000000470 0.000000816 13 6 0.000000302 -0.000000678 0.000000421 14 6 -0.000000026 -0.000000204 -0.000000013 15 6 0.000000582 0.000000307 0.000000038 16 6 0.000000355 0.000000834 -0.000000171 17 6 0.000000792 0.000001484 -0.000000205 18 6 0.000001291 0.000001268 0.000000143 19 6 0.000001411 0.000000696 0.000000415 20 6 0.000001192 0.000000369 0.000000364 21 6 0.000000139 -0.000000322 0.000000317 22 6 -0.000000299 -0.000000098 -0.000000126 23 6 -0.000001125 0.000000046 -0.000000485 24 6 -0.000000740 -0.000000137 -0.000000356 25 6 -0.000000718 -0.000000251 -0.000000247 26 6 -0.000001165 -0.000000125 -0.000000480 27 6 -0.000001162 -0.000000250 -0.000000516 28 6 -0.000000689 -0.000000404 -0.000000202 29 6 -0.000000197 -0.000000503 0.000000061 30 6 -0.000000237 -0.000000373 0.000000055 31 6 -0.000000635 -0.000000482 -0.000000078 32 1 0.000000191 0.000000320 -0.000000058 33 1 0.000001236 -0.000000647 0.000000813 34 1 -0.000000092 0.000000956 -0.000000422 35 1 0.000001564 0.000001591 0.000000113 36 1 0.000000386 -0.000000542 0.000000356 37 1 -0.000001588 0.000000176 -0.000000825 38 1 -0.000001586 0.000000039 -0.000000754 39 1 -0.000001552 -0.000000126 -0.000000674 40 1 0.000000169 -0.000000637 0.000000332 41 1 0.000000125 -0.000000492 0.000000276 42 1 0.000000604 -0.000000882 0.000000618 43 1 -0.000000141 -0.000000993 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000172 RMS 0.000000038 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 DE= 2.27D-12 DEPred=-2.97D-11 R=-7.65D-02 Trust test=-7.65D-02 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00183 0.00275 0.00454 0.01027 Eigenvalues --- 0.01244 0.01472 0.01523 0.01540 0.01809 Eigenvalues --- 0.01853 0.01889 0.01938 0.02044 0.02098 Eigenvalues --- 0.02119 0.02170 0.02175 0.02208 0.02210 Eigenvalues --- 0.02231 0.02237 0.02241 0.02268 0.02379 Eigenvalues --- 0.02455 0.02484 0.02537 0.02587 0.02606 Eigenvalues --- 0.02858 0.03589 0.04314 0.04992 0.05348 Eigenvalues --- 0.05678 0.05786 0.06021 0.06565 0.07359 Eigenvalues --- 0.08412 0.08603 0.09209 0.10029 0.12399 Eigenvalues --- 0.12998 0.15031 0.15783 0.15877 0.15974 Eigenvalues --- 0.16000 0.16002 0.16011 0.16019 0.16148 Eigenvalues --- 0.16455 0.17761 0.19416 0.20223 0.21121 Eigenvalues --- 0.22010 0.22426 0.22874 0.22950 0.23920 Eigenvalues --- 0.23960 0.24151 0.24364 0.24425 0.24987 Eigenvalues --- 0.25079 0.25741 0.25945 0.26587 0.28309 Eigenvalues --- 0.29207 0.30085 0.30775 0.31795 0.32523 Eigenvalues --- 0.33260 0.33975 0.34393 0.35001 0.35105 Eigenvalues --- 0.35280 0.35328 0.35394 0.35409 0.35475 Eigenvalues --- 0.35511 0.35619 0.35753 0.35825 0.35973 Eigenvalues --- 0.36055 0.36597 0.37008 0.40523 0.42198 Eigenvalues --- 0.42768 0.43646 0.44027 0.46032 0.46468 Eigenvalues --- 0.46922 0.47758 0.48267 0.49322 0.50033 Eigenvalues --- 0.50801 0.51263 0.52187 0.52298 0.53485 Eigenvalues --- 0.55604 0.56494 0.57567 0.58891 0.60907 Eigenvalues --- 0.65008 0.68477 1.35764 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.49270382D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74264 0.25736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98640 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08078 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14654 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94074 0.00000 -0.00000 0.00000 0.00000 1.94074 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81323 0.00000 0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73368 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 -0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 -0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 -0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 -0.00000 0.00002 0.00001 2.25191 D24 0.09527 0.00000 -0.00000 0.00002 0.00002 0.09528 D25 -1.97484 0.00000 -0.00000 0.00002 0.00002 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00001 0.00001 -3.14059 D30 1.14990 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54405 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00000 0.00001 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00001 0.00001 -2.56370 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00001 0.00001 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00001 -0.00001 0.10047 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 -0.00000 -0.00001 -0.00001 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25771 -0.00000 -0.00000 -0.00001 -0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32128 D52 -0.80587 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 0.00000 0.00000 0.00001 0.00001 0.03127 D54 3.04260 0.00000 0.00000 0.00001 0.00001 3.04261 D55 -2.52025 0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49109 D57 1.19203 0.00000 0.00000 0.00001 0.00001 1.19204 D58 -2.07982 0.00000 0.00000 0.00001 0.00001 -2.07981 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24018 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09147 0.00000 -0.00000 0.00003 0.00003 -0.09143 D76 3.02305 0.00000 -0.00000 0.00004 0.00003 3.02308 D77 1.24745 0.00000 -0.00000 0.00003 0.00003 1.24748 D78 -1.92122 0.00000 -0.00000 0.00003 0.00003 -1.92119 D79 -2.68803 0.00000 -0.00000 0.00003 0.00003 -2.68800 D80 0.42649 0.00000 -0.00000 0.00003 0.00003 0.42652 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14158 -0.00000 -0.00001 -0.00001 -0.00002 3.14159 D86 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 D87 -0.00067 -0.00000 -0.00001 -0.00000 -0.00002 -0.00069 D88 3.14091 0.00000 -0.00001 0.00000 -0.00001 3.14089 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.510874D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732436 5.276445 7.318764 2 9 0 -1.124403 7.878661 3.771734 3 9 0 3.833914 9.718404 3.960063 4 8 0 3.139086 5.677524 4.877590 5 1 0 3.376425 5.429726 3.957985 6 7 0 5.319173 7.406069 0.969673 7 7 0 4.495504 6.001718 2.519277 8 7 0 4.997234 7.113010 3.110254 9 7 0 2.016839 7.547590 8.471758 10 7 0 -0.447655 9.373951 15.437960 11 6 0 4.708897 6.227701 1.237370 12 6 0 5.478524 7.936213 2.169404 13 6 0 4.933966 7.260261 4.555045 14 6 0 3.530275 6.987459 5.059169 15 6 0 2.380722 8.044581 4.920320 16 6 0 1.044452 7.520379 4.566173 17 6 0 0.090672 8.348004 4.105420 18 6 0 0.283288 9.778563 4.194099 19 6 0 1.558773 10.217506 4.182677 20 6 0 2.589523 9.395958 4.384059 21 6 0 3.039313 7.615326 6.291256 22 6 0 2.290193 6.928052 7.363105 23 6 0 1.089553 5.482297 8.895305 24 6 0 1.332988 6.743732 9.357241 25 6 0 0.942552 7.293531 10.668605 26 6 0 0.246892 6.522318 11.606530 27 6 0 -0.112790 7.051953 12.832765 28 6 0 0.221326 8.374061 13.142956 29 6 0 0.916015 9.154752 12.215153 30 6 0 1.270570 8.614366 10.991022 31 6 0 -0.148914 8.927353 14.412701 32 1 0 4.414271 5.518378 0.477286 33 1 0 5.925172 8.892214 2.399027 34 1 0 0.837597 6.466753 4.694178 35 1 0 -0.579371 10.398759 4.431455 36 1 0 3.646309 8.420499 6.691195 37 1 0 0.579827 4.667497 9.386906 38 1 0 -0.019854 5.496015 11.383244 39 1 0 -0.651495 6.446422 13.552189 40 1 0 1.174795 10.179366 12.455845 41 1 0 1.808612 9.212717 10.266914 42 1 0 5.278475 8.256976 4.810774 43 1 0 5.595319 6.522938 5.016554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245425 0.000000 3 F 5.952150 5.291978 0.000000 4 O 2.845850 4.923947 4.201589 0.000000 5 H 3.744467 5.127322 4.313011 0.981533 0.000000 6 N 7.596772 7.042341 4.061443 4.797131 4.075563 7 N 5.585306 6.055982 4.040707 2.739820 1.910339 8 N 5.634131 6.204693 2.977174 2.938845 2.485783 9 N 2.562885 5.662794 5.326311 4.204121 5.167976 10 N 9.352203 11.781118 12.255310 11.749456 12.726757 11 C 6.837218 6.570849 4.512611 4.002274 3.132728 12 C 6.900975 6.794808 3.014532 4.231893 3.728313 13 C 4.671559 6.140019 2.758004 2.414681 2.476545 14 C 3.356421 4.910983 2.959441 1.379104 1.913846 15 C 3.719595 3.692246 2.415687 2.485940 2.958882 16 C 3.617364 2.337399 3.602746 2.807237 3.190426 17 C 4.738717 1.344633 3.988857 4.125595 4.397073 18 C 5.668564 2.402002 3.558839 5.043932 5.341875 19 C 5.854851 3.583086 2.339856 4.857131 5.126128 20 C 5.130057 4.058372 1.353608 3.791087 4.065926 21 C 2.869507 4.873794 3.238639 2.400726 3.214755 22 C 1.743808 5.045896 4.663671 2.908990 3.875529 23 C 1.714979 6.074138 7.059231 4.514502 5.441477 24 C 2.543202 6.206829 6.650777 4.946318 5.920660 25 C 3.989234 7.223678 7.697046 6.400945 7.377664 26 C 4.705738 8.068714 9.030512 7.372726 8.335945 27 C 6.079597 9.154731 10.070317 8.703365 9.673054 28 C 6.767562 9.480307 9.959096 9.170655 10.148274 29 C 6.299400 8.779695 8.773731 8.418610 9.386707 30 C 4.984026 7.641680 7.564656 7.034944 8.002510 31 C 8.197106 10.736923 11.213667 10.596729 11.574217 32 H 7.352319 6.863034 5.486963 4.584113 3.633214 33 H 7.406527 7.253146 2.737295 4.923391 4.573323 34 H 3.017618 2.587244 4.482195 2.439953 2.839551 35 H 6.318157 2.661426 4.490231 6.026277 6.368971 36 H 3.733876 5.619300 3.029660 3.327213 4.060541 37 H 2.444696 6.689256 8.096380 5.282414 6.154279 38 H 4.431561 8.051840 9.369296 7.234320 8.165389 39 H 6.775511 9.896073 11.083034 9.497809 10.454978 40 H 7.123146 9.273260 8.914131 9.030780 9.980977 41 H 4.918499 7.250494 6.643339 6.581229 7.521413 42 H 5.267634 6.497659 2.224014 3.351869 3.512604 43 H 4.666453 6.967225 3.798648 2.601368 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630651 6.149581 0.000000 10 N 15.699051 14.237246 13.664956 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602783 13 C 3.608953 2.433214 1.453653 4.892119 12.323448 14 C 4.483232 2.890398 2.442540 3.774917 11.368315 15 C 4.964857 3.796129 3.315162 3.604459 10.972133 16 C 5.587586 4.290206 4.232036 4.024906 11.129146 17 C 6.169066 5.236740 5.156540 4.838976 11.391613 18 C 6.433179 5.900199 5.522787 5.126480 11.274857 19 C 5.689304 5.400385 4.755102 5.072917 11.463801 20 C 4.802987 4.316369 3.554083 4.522578 11.463580 21 C 5.793168 4.353395 3.768892 2.409281 9.945548 22 C 7.090782 5.402237 5.044702 1.299100 8.870261 23 C 9.187286 7.247347 7.169101 2.303191 7.766230 24 C 9.310191 7.570327 7.251752 1.377650 6.860313 25 C 10.641276 8.983529 8.579144 2.458612 5.385868 26 C 11.817435 10.044894 9.751993 3.743086 4.826393 27 C 13.052378 11.344929 10.983774 4.878459 3.505831 28 C 13.233060 11.694408 11.182784 5.072180 2.591208 29 C 12.202726 10.805757 10.184510 4.219928 3.506298 30 C 10.875597 9.433800 8.845823 2.835774 4.827477 31 C 14.592096 13.098988 12.550696 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226976 2.128962 7.345825 14.520977 34 H 5.902438 4.280974 4.497670 4.102307 11.204130 35 H 7.465450 6.981744 6.606076 5.585116 11.054897 36 H 6.046764 4.896584 4.044461 2.566622 9.704407 37 H 10.040468 8.017295 8.055457 3.346257 7.734448 38 H 11.857318 9.960628 9.809598 4.102905 5.626911 39 H 13.960283 12.182549 11.890605 5.843231 3.488282 40 H 12.521949 11.278974 10.552424 4.848529 3.489133 41 H 10.100828 8.806577 8.111342 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954220 12.123254 43 H 4.151316 2.778067 2.083236 5.078766 12.379480 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720759 4.144353 2.695856 1.567883 0.000000 16 C 5.116649 5.057510 3.898218 2.589665 1.478453 17 C 5.835186 5.739919 4.984260 3.819893 2.449583 18 C 6.398193 5.872317 5.301031 4.368241 2.816615 19 C 5.875088 4.962057 4.502876 3.884361 2.437483 20 C 4.942798 3.921974 3.175981 2.672388 1.468807 21 C 5.500434 4.800248 2.594264 1.467412 1.580337 22 C 6.623084 6.177084 3.871059 2.617146 2.687383 23 C 8.502896 8.397769 6.064530 4.789423 4.902338 24 C 8.808822 8.382868 6.024527 4.833311 4.740909 25 C 10.211245 9.655284 7.301240 6.185124 5.972871 26 C 11.292287 10.882482 8.499215 7.339271 7.181637 27 C 12.584961 12.072779 9.697102 8.585155 8.355220 28 C 12.903028 12.175742 9.859094 8.844175 8.507837 29 C 11.977700 11.100379 8.854958 7.920835 7.522795 30 C 10.613763 9.797332 7.528337 6.552860 6.197621 31 C 14.299502 13.511059 11.215535 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079889 2.879961 4.054625 4.431538 34 H 5.195539 5.483794 4.174835 2.766742 2.218539 35 H 7.454239 6.919472 6.345261 5.377749 3.813567 36 H 5.973412 4.902870 2.750881 2.174989 2.208851 37 H 9.268139 9.315261 7.001988 5.728584 5.882033 38 H 11.217629 11.003707 8.618422 7.404171 7.350329 39 H 13.432661 13.014008 10.621125 9.482157 9.287497 40 H 12.408050 11.373860 9.223621 8.393294 7.924374 41 H 9.942567 8.981503 6.797453 5.919165 5.502538 42 H 4.148686 2.668286 1.085139 2.174759 2.907590 43 H 3.892960 3.180763 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333394 0.000000 21 C 2.639014 3.742884 4.083299 3.661890 2.647708 22 C 3.118581 4.179314 4.711228 4.633638 3.880061 23 C 4.785102 5.670365 6.419447 6.697106 6.157759 24 C 4.862177 5.630156 6.080304 6.236521 5.774575 25 C 6.107497 6.701717 6.966293 7.141191 6.828487 26 C 7.155337 7.721670 8.096208 8.395775 8.118486 27 C 8.360334 8.825401 9.067405 9.361563 9.174829 28 C 8.658379 9.038518 9.058615 9.245196 9.130767 29 C 7.822696 8.191447 8.070117 8.127930 8.011545 30 C 6.521244 6.991038 6.966221 7.000476 6.782513 31 C 10.017874 10.326329 10.263097 10.451510 10.406357 32 H 5.664157 6.313766 7.002063 6.630656 5.798983 33 H 5.513609 6.103223 5.986548 4.899311 3.914162 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403377 3.725547 2.718675 37 H 5.620879 6.455966 7.292199 7.671045 7.171172 38 H 7.190498 7.817466 8.373524 8.754010 8.426565 39 H 9.207502 9.664795 9.977516 10.338960 10.161622 40 H 8.326712 8.617355 8.319367 8.282162 8.232188 41 H 5.995532 6.454693 6.286961 6.171706 5.937288 42 H 4.304573 5.236325 5.258079 4.251396 2.951242 43 H 4.680611 5.870448 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342574 9.050861 9.478892 10.911782 33 H 5.010795 6.458566 8.787057 8.609348 9.786123 34 H 2.952529 3.073434 4.322280 4.697476 6.032276 35 H 4.929628 5.373525 6.847107 6.424929 7.131671 36 H 1.084757 2.125537 4.475280 3.907788 4.939651 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307007 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143522 42 H 2.759961 4.148525 6.475284 6.207023 7.351369 43 H 3.057996 4.073607 6.035691 6.087510 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776484 11.402045 33 H 11.074176 12.194525 12.175153 11.023471 9.775730 34 H 6.937768 8.214761 8.683286 7.987275 6.667079 35 H 8.197024 9.055431 8.979464 8.023073 7.045158 36 H 6.270538 7.329572 7.304649 6.205461 4.916323 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740131 9.747498 8.640711 7.374719 43 H 8.487252 9.693066 9.916898 8.980098 7.666276 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073601 5.610186 6.085556 0.000000 35 H 10.098297 8.024340 6.979220 4.187779 0.000000 36 H 8.618716 6.901067 4.882462 3.961573 5.184237 37 H 6.628427 9.736955 9.759683 5.032441 7.664699 38 H 4.579120 11.772930 11.295736 6.813307 8.525100 39 H 2.673591 14.052627 13.176777 8.982325 9.940521 40 H 2.673766 13.255372 11.196537 8.610498 8.216817 41 H 4.593570 10.783062 8.885519 6.287971 6.415742 42 H 11.050020 5.198643 2.576484 4.789560 6.248637 43 H 11.272311 4.796766 3.545944 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633904 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514076 6.336645 4.950902 4.297927 0.000000 41 H 4.097623 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476807 8.882148 10.717041 8.887231 43 H 3.194338 6.906359 8.550993 10.577599 9.394336 41 42 43 41 H 0.000000 42 H 6.536272 0.000000 43 H 7.010018 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201956 0.0637636 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975101368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000045 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2005 761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3104 2922. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000932 0.000000263 -0.000000544 2 9 0.000000454 0.000001860 -0.000000570 3 9 0.000001260 -0.000000128 0.000000705 4 8 -0.000000588 -0.000000024 -0.000000033 5 1 -0.000000340 0.000000020 -0.000000316 6 7 0.000000805 -0.000000262 0.000000701 7 7 0.000000055 -0.000000349 0.000000046 8 7 0.000000556 -0.000000251 0.000000403 9 7 -0.000000219 -0.000000264 -0.000000168 10 7 -0.000000555 -0.000000627 -0.000000130 11 6 0.000000435 0.000000133 -0.000000051 12 6 0.000000848 -0.000000316 0.000000485 13 6 0.000000176 -0.000000737 0.000000456 14 6 0.000000160 0.000000275 0.000000110 15 6 0.000000098 0.000000097 -0.000000233 16 6 0.000000501 0.000000855 -0.000000103 17 6 0.000000972 0.000001501 -0.000000046 18 6 0.000001073 0.000000986 0.000000026 19 6 0.000001664 0.000000970 0.000000330 20 6 0.000001343 0.000000231 0.000000673 21 6 0.000000172 -0.000000489 0.000000532 22 6 -0.000000477 -0.000000070 -0.000000277 23 6 -0.000001346 -0.000000020 -0.000000611 24 6 -0.000000638 -0.000000114 -0.000000242 25 6 -0.000000752 -0.000000197 -0.000000262 26 6 -0.000001280 -0.000000130 -0.000000369 27 6 -0.000001072 -0.000000003 -0.000000460 28 6 -0.000000691 -0.000000347 -0.000000027 29 6 -0.000000354 -0.000000689 0.000000233 30 6 -0.000000217 -0.000000265 0.000000113 31 6 -0.000000632 -0.000000546 -0.000000358 32 1 0.000000227 0.000000298 -0.000000014 33 1 0.000001220 -0.000000688 0.000000810 34 1 -0.000000084 0.000001045 -0.000000439 35 1 0.000001517 0.000001649 0.000000066 36 1 0.000000425 -0.000000582 0.000000286 37 1 -0.000001562 0.000000131 -0.000000780 38 1 -0.000001538 0.000000001 -0.000000755 39 1 -0.000001480 -0.000000148 -0.000000680 40 1 0.000000179 -0.000000662 0.000000313 41 1 0.000000112 -0.000000487 0.000000233 42 1 0.000000640 -0.000000872 0.000000626 43 1 -0.000000132 -0.000001048 0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001860 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 0.000000336 RMS 0.000000094 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 33 DE= -3.64D-11 DEPred=-1.51D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00188 0.00254 0.00454 0.01005 Eigenvalues --- 0.01241 0.01475 0.01513 0.01545 0.01814 Eigenvalues --- 0.01854 0.01915 0.01917 0.02050 0.02099 Eigenvalues --- 0.02120 0.02170 0.02177 0.02209 0.02211 Eigenvalues --- 0.02233 0.02237 0.02240 0.02253 0.02366 Eigenvalues --- 0.02453 0.02496 0.02545 0.02589 0.02606 Eigenvalues --- 0.02863 0.03573 0.04307 0.05044 0.05382 Eigenvalues --- 0.05682 0.05804 0.06032 0.06582 0.07377 Eigenvalues --- 0.08439 0.08555 0.09178 0.10096 0.12444 Eigenvalues --- 0.12986 0.14927 0.15777 0.15876 0.15969 Eigenvalues --- 0.15990 0.16000 0.16005 0.16011 0.16152 Eigenvalues --- 0.16478 0.17761 0.19547 0.20188 0.21132 Eigenvalues --- 0.22008 0.22379 0.22846 0.22961 0.23934 Eigenvalues --- 0.23972 0.24182 0.24368 0.24409 0.24990 Eigenvalues --- 0.25084 0.25725 0.25936 0.26627 0.28341 Eigenvalues --- 0.29258 0.30069 0.30710 0.31832 0.32570 Eigenvalues --- 0.33266 0.33990 0.34396 0.35000 0.35106 Eigenvalues --- 0.35287 0.35327 0.35398 0.35409 0.35474 Eigenvalues --- 0.35511 0.35618 0.35758 0.35819 0.35973 Eigenvalues --- 0.36059 0.36629 0.36927 0.40423 0.42191 Eigenvalues --- 0.42769 0.43458 0.44059 0.46032 0.46508 Eigenvalues --- 0.46917 0.47775 0.48245 0.49398 0.50015 Eigenvalues --- 0.50806 0.51337 0.52173 0.52360 0.53463 Eigenvalues --- 0.55631 0.56509 0.57568 0.58874 0.60870 Eigenvalues --- 0.65002 0.68148 1.32391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.77072715D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38515 0.61485 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98640 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94074 -0.00000 -0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09904 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81323 -0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73368 -0.00000 0.00000 0.00001 0.00001 1.73369 D7 2.95469 0.00000 0.00000 0.00001 0.00001 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00001 -0.00001 -0.00002 -0.87105 D21 -3.02767 -0.00000 -0.00001 -0.00001 -0.00002 -3.02769 D22 1.18541 -0.00000 -0.00001 -0.00001 -0.00002 1.18539 D23 2.25191 -0.00000 -0.00001 -0.00001 -0.00002 2.25189 D24 0.09528 -0.00000 -0.00001 -0.00001 -0.00002 0.09526 D25 -1.97483 -0.00000 -0.00001 -0.00001 -0.00002 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 -0.00000 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03823 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10047 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00001 -2.85303 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 0.00000 0.00000 0.00000 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80587 D53 0.03127 0.00000 -0.00000 -0.00000 -0.00001 0.03127 D54 3.04261 -0.00000 -0.00000 -0.00000 -0.00001 3.04260 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00001 -2.52025 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 -0.00000 -0.00001 -0.00000 -0.00001 1.19203 D58 -2.07981 -0.00000 -0.00001 -0.00000 -0.00001 -2.07981 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09143 -0.00000 -0.00002 -0.00000 -0.00002 -0.09146 D76 3.02308 -0.00000 -0.00002 -0.00000 -0.00002 3.02306 D77 1.24748 -0.00000 -0.00002 -0.00000 -0.00002 1.24746 D78 -1.92119 -0.00000 -0.00002 -0.00000 -0.00002 -1.92121 D79 -2.68800 -0.00000 -0.00002 -0.00000 -0.00002 -2.68802 D80 0.42652 -0.00000 -0.00002 -0.00000 -0.00002 0.42650 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D86 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 D87 -0.00069 0.00000 0.00001 -0.00001 0.00000 -0.00069 D88 3.14089 -0.00000 0.00001 -0.00001 -0.00000 3.14089 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.818854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732389 5.276462 7.318749 2 9 0 -1.124398 7.878644 3.771668 3 9 0 3.833909 9.718412 3.960073 4 8 0 3.139080 5.677530 4.877594 5 1 0 3.376437 5.429725 3.957995 6 7 0 5.319187 7.406066 0.969691 7 7 0 4.495538 6.001707 2.519298 8 7 0 4.997243 7.113012 3.110272 9 7 0 2.016818 7.547598 8.471755 10 7 0 -0.447583 9.373927 15.437999 11 6 0 4.708933 6.227687 1.237392 12 6 0 5.478520 7.936221 2.169420 13 6 0 4.933960 7.260270 4.555062 14 6 0 3.530264 6.987466 5.059172 15 6 0 2.380708 8.044584 4.920307 16 6 0 1.044446 7.520375 4.566144 17 6 0 0.090670 8.347994 4.105372 18 6 0 0.283279 9.778554 4.194047 19 6 0 1.558761 10.217504 4.182644 20 6 0 2.589511 9.395961 4.384047 21 6 0 3.039288 7.615337 6.291251 22 6 0 2.290162 6.928064 7.363097 23 6 0 1.089513 5.482311 8.895293 24 6 0 1.332964 6.743741 9.357237 25 6 0 0.942545 7.293534 10.668609 26 6 0 0.246887 6.522320 11.606534 27 6 0 -0.112775 7.051949 12.832778 28 6 0 0.221358 8.374050 13.142977 29 6 0 0.916044 9.154742 12.215173 30 6 0 1.270580 8.614363 10.991033 31 6 0 -0.148860 8.927335 14.412731 32 1 0 4.414326 5.518354 0.477310 33 1 0 5.925149 8.892231 2.399041 34 1 0 0.837594 6.466749 4.694151 35 1 0 -0.579388 10.398748 4.431382 36 1 0 3.646277 8.420512 6.691193 37 1 0 0.579782 4.667513 9.386893 38 1 0 -0.019871 5.496022 11.383243 39 1 0 -0.651478 6.446417 13.552203 40 1 0 1.174838 10.179351 12.455871 41 1 0 1.808621 9.212714 10.266925 42 1 0 5.278464 8.256987 4.810790 43 1 0 5.595310 6.522950 5.016580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245414 0.000000 3 F 5.952143 5.291980 0.000000 4 O 2.845852 4.923944 4.201590 0.000000 5 H 3.744469 5.127322 4.313018 0.981533 0.000000 6 N 7.596767 7.042315 4.061450 4.797125 4.075557 7 N 5.585312 6.055989 4.040728 2.739823 1.910341 8 N 5.634134 6.204686 2.977183 2.938844 2.485780 9 N 2.562885 5.662830 5.326305 4.204120 5.167976 10 N 9.352203 11.781223 12.255309 11.749453 12.726756 11 C 6.837218 6.570843 4.512630 4.002272 3.132726 12 C 6.900972 6.794781 3.014530 4.231887 3.728308 13 C 4.671565 6.140016 2.758004 2.414681 2.476542 14 C 3.356424 4.910982 2.959440 1.379104 1.913847 15 C 3.719589 3.692246 2.415687 2.485940 2.958886 16 C 3.617354 2.337399 3.602747 2.807235 3.190430 17 C 4.738707 1.344633 3.988859 4.125592 4.397076 18 C 5.668555 2.402002 3.558839 5.043931 5.341878 19 C 5.854844 3.583087 2.339856 4.857132 5.126133 20 C 5.130049 4.058371 1.353608 3.791088 4.065932 21 C 2.869507 4.873798 3.238632 2.400725 3.214755 22 C 1.743808 5.045908 4.663665 2.908990 3.875530 23 C 1.714979 6.074154 7.059225 4.514504 5.441479 24 C 2.543202 6.206868 6.650772 4.946318 5.920661 25 C 3.989234 7.223738 7.697042 6.400944 7.377665 26 C 4.705739 8.068777 9.030509 7.372726 8.335946 27 C 6.079597 9.154809 10.070315 8.703364 9.673055 28 C 6.767562 9.480396 9.959094 9.170653 10.148274 29 C 6.299400 8.779783 8.773729 8.418608 9.386707 30 C 4.984026 7.641755 7.564652 7.034942 8.002510 31 C 8.197106 10.737022 11.213666 10.596726 11.574216 32 H 7.352319 6.863034 5.486986 4.584113 3.633214 33 H 7.406521 7.253108 2.737277 4.923384 4.573316 34 H 3.017608 2.587244 4.482196 2.439951 2.839554 35 H 6.318149 2.661425 4.490231 6.026276 6.368974 36 H 3.733878 5.619305 3.029648 3.327212 4.060541 37 H 2.444696 6.689271 8.096375 5.282416 6.154281 38 H 4.431561 8.051891 9.369293 7.234320 8.165391 39 H 6.775512 9.896150 11.083032 9.497808 10.454979 40 H 7.123146 9.273355 8.914129 9.030776 9.980976 41 H 4.918499 7.250565 6.643335 6.581226 7.521412 42 H 5.267641 6.497658 2.224010 3.351869 3.512603 43 H 4.666463 6.967222 3.798647 2.601368 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630654 6.149577 0.000000 10 N 15.699046 14.237245 13.664944 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431971 12 C 1.321287 2.197956 1.339590 7.200961 14.602770 13 C 3.608953 2.433214 1.453653 4.892112 12.323427 14 C 4.483227 2.890404 2.442540 3.774916 11.368311 15 C 4.964849 3.796142 3.315163 3.604469 10.972156 16 C 5.587571 4.290217 4.232034 4.024928 11.129197 17 C 6.169044 5.236750 5.156536 4.839006 11.391694 18 C 6.433159 5.900211 5.522784 5.126511 11.274943 19 C 5.689293 5.400401 4.755104 5.072937 11.463858 20 C 4.802982 4.316386 3.554087 4.522586 11.463606 21 C 5.793163 4.353401 3.768892 2.409280 9.945546 22 C 7.090777 5.402241 5.044702 1.299100 8.870261 23 C 9.187282 7.247351 7.169101 2.303191 7.766230 24 C 9.310186 7.570330 7.251750 1.377650 6.860313 25 C 10.641271 8.983531 8.579138 2.458612 5.385868 26 C 11.817431 10.044896 9.751988 3.743086 4.826393 27 C 13.052373 11.344930 10.983767 4.878459 3.505831 28 C 13.233055 11.694408 11.182775 5.072180 2.591208 29 C 12.202721 10.805757 10.184501 4.219928 3.506298 30 C 10.875591 9.433801 8.845816 2.835774 4.827476 31 C 14.592091 13.098987 12.550686 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589356 16.196475 33 H 2.149166 3.226977 2.128962 7.345812 14.520956 34 H 5.902423 4.280982 4.497667 4.102329 11.204179 35 H 7.465429 6.981755 6.606073 5.585155 11.055010 36 H 6.046761 4.896588 4.044461 2.566616 9.704396 37 H 10.040464 8.017298 8.055457 3.346257 7.734448 38 H 11.857313 9.960631 9.809595 4.102905 5.626911 39 H 13.960278 12.182550 11.890598 5.843231 3.488282 40 H 12.521943 11.278973 10.552414 4.848529 3.489132 41 H 10.100822 8.806578 8.111334 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954214 12.123231 43 H 4.151319 2.778059 2.083235 5.078754 12.379442 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611995 1.516216 0.000000 15 C 4.720764 4.144341 2.695857 1.567884 0.000000 16 C 5.116649 5.057492 3.898217 2.589664 1.478453 17 C 5.835184 5.739895 4.984258 3.819893 2.449582 18 C 6.398194 5.872294 5.301031 4.368241 2.816615 19 C 5.875095 4.962040 4.502877 3.884363 2.437484 20 C 4.942808 3.921963 3.175983 2.672388 1.468807 21 C 5.500435 4.800241 2.594265 1.467412 1.580338 22 C 6.623085 6.177078 3.871058 2.617146 2.687385 23 C 8.502896 8.397763 6.064529 4.789424 4.902340 24 C 8.808823 8.382861 6.024521 4.833310 4.740918 25 C 10.211247 9.655275 7.301229 6.185123 5.972885 26 C 11.292289 10.882474 8.499205 7.339270 7.181651 27 C 12.584962 12.072769 9.697088 8.585153 8.355237 28 C 12.903029 12.175730 9.859078 8.844172 8.507857 29 C 11.977702 11.100367 8.854941 7.920832 7.522816 30 C 10.613765 9.797321 7.528322 6.552857 6.197640 31 C 14.299504 13.511047 11.215516 10.236606 9.863269 32 H 1.080588 3.137168 4.464566 4.892169 5.500697 33 H 3.150937 1.079888 2.879962 4.054615 4.431518 34 H 5.195537 5.483777 4.174834 2.766742 2.218538 35 H 7.454238 6.919448 6.345262 5.377751 3.813569 36 H 5.973414 4.902865 2.750881 2.174988 2.208851 37 H 9.268139 9.315256 7.001988 5.728585 5.882034 38 H 11.217630 11.003700 8.618415 7.404171 7.350340 39 H 13.432663 13.013998 10.621112 9.482156 9.287514 40 H 12.408052 11.373847 9.223601 8.393290 7.924397 41 H 9.942568 8.981491 6.797438 5.919161 5.502557 42 H 4.148687 2.668286 1.085138 2.174759 2.907593 43 H 3.892956 3.180770 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639016 3.742887 4.083303 3.661893 2.647707 22 C 3.118588 4.179323 4.711237 4.633643 3.880060 23 C 4.785109 5.670377 6.419458 6.697112 6.157759 24 C 4.862199 5.630187 6.080334 6.236540 5.774582 25 C 6.107529 6.701765 6.966341 7.141222 6.828500 26 C 7.155369 7.721718 8.096256 8.395805 8.118499 27 C 8.360373 8.825460 9.067465 9.361602 9.174846 28 C 8.658424 9.038587 9.058687 9.245244 9.130789 29 C 7.822742 8.191517 8.070192 8.127980 8.011567 30 C 6.521284 6.991099 6.966285 7.000519 6.782531 31 C 10.017923 10.326406 10.263178 10.451563 10.406382 32 H 5.664163 6.313771 7.002071 6.630669 5.798999 33 H 5.513582 6.103188 5.986511 4.899279 3.914138 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397052 4.403382 3.725550 2.718672 37 H 5.620886 6.455977 7.292209 7.671050 7.171171 38 H 7.190523 7.817505 8.373561 8.754034 8.426574 39 H 9.207541 9.664854 9.977575 10.338998 10.161639 40 H 8.326761 8.617431 8.319451 8.282218 8.232213 41 H 5.995571 6.454752 6.287026 6.171750 5.937307 42 H 4.304573 5.236325 5.258081 4.251398 2.951243 43 H 4.680610 5.870446 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447316 6.306967 5.211398 4.269122 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331665 7.342576 9.050863 9.478896 10.911787 33 H 5.010784 6.458556 8.787049 8.609336 9.786109 34 H 2.952531 3.073441 4.322289 4.697498 6.032308 35 H 4.929635 5.373539 6.847122 6.424968 7.131734 36 H 1.084757 2.125537 4.475279 3.907783 4.939644 37 H 4.931716 3.482993 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932018 6.144197 5.894674 4.629250 3.402383 41 H 4.457817 3.726087 4.039108 2.673876 2.143522 42 H 2.759962 4.148525 6.475284 6.207017 7.351358 43 H 3.057996 4.073605 6.035689 6.087499 7.361212 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926237 13.247798 13.643867 12.776491 11.402051 33 H 11.074163 12.194509 12.175135 11.023452 9.775712 34 H 6.937800 8.214799 8.683330 7.987317 6.667117 35 H 8.197087 9.055509 8.979559 8.023170 7.045241 36 H 6.270532 7.329564 7.304639 6.205451 4.916313 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631800 9.740117 9.747480 8.640692 7.374703 43 H 8.487233 9.693040 9.916867 8.980066 7.666249 31 32 33 34 35 31 C 0.000000 32 H 15.054560 0.000000 33 H 13.461930 4.166375 0.000000 34 H 10.073647 5.610189 6.085533 0.000000 35 H 10.098402 8.024345 6.979183 4.187779 0.000000 36 H 8.618705 6.901070 4.882453 3.961574 5.184246 37 H 6.628427 9.736957 9.759676 5.032450 7.664712 38 H 4.579120 11.772935 11.295725 6.813334 8.525148 39 H 2.673590 14.052633 13.176762 8.982363 9.940598 40 H 2.673766 13.255380 11.196516 8.610543 8.216925 41 H 4.593569 10.783068 8.885500 6.288007 6.415826 42 H 11.049999 5.198644 2.576485 4.789560 6.248641 43 H 11.272275 4.796761 3.545956 4.768960 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333139 4.693646 2.450829 0.000000 40 H 6.514064 6.336646 4.950902 4.297926 0.000000 41 H 4.097612 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476807 8.882141 10.717027 8.887209 43 H 3.194338 6.906359 8.550979 10.577574 9.394300 41 42 43 41 H 0.000000 42 H 6.536255 0.000000 43 H 7.009990 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201941 0.0637635 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3965278360 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000033 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2099. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1162 218. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000978 0.000000069 -0.000000484 2 9 0.000000713 0.000001929 -0.000000424 3 9 0.000001203 -0.000000183 0.000000716 4 8 -0.000000515 -0.000000100 -0.000000198 5 1 -0.000000408 0.000000068 -0.000000197 6 7 0.000000876 -0.000000183 0.000000318 7 7 0.000000092 0.000000059 0.000000087 8 7 0.000000335 -0.000000488 0.000000223 9 7 -0.000000353 -0.000000223 0.000000059 10 7 -0.000000657 -0.000000616 -0.000000245 11 6 0.000000304 -0.000000017 0.000000205 12 6 0.000000965 -0.000000493 0.000000900 13 6 0.000000268 -0.000000712 0.000000373 14 6 0.000000116 -0.000000001 0.000000049 15 6 0.000000646 0.000000263 0.000000017 16 6 0.000000310 0.000000843 -0.000000228 17 6 0.000000539 0.000001589 -0.000000259 18 6 0.000001360 0.000001174 0.000000138 19 6 0.000001508 0.000000585 0.000000469 20 6 0.000001233 0.000000586 0.000000260 21 6 0.000000099 -0.000000359 0.000000365 22 6 -0.000000280 -0.000000115 -0.000000158 23 6 -0.000001131 0.000000085 -0.000000485 24 6 -0.000000743 -0.000000155 -0.000000372 25 6 -0.000000708 -0.000000236 -0.000000249 26 6 -0.000001169 -0.000000112 -0.000000495 27 6 -0.000001154 -0.000000217 -0.000000521 28 6 -0.000000711 -0.000000399 -0.000000154 29 6 -0.000000219 -0.000000518 0.000000078 30 6 -0.000000226 -0.000000413 0.000000047 31 6 -0.000000648 -0.000000408 0.000000062 32 1 0.000000168 0.000000329 -0.000000077 33 1 0.000001261 -0.000000640 0.000000803 34 1 -0.000000112 0.000000851 -0.000000406 35 1 0.000001553 0.000001597 0.000000129 36 1 0.000000383 -0.000000538 0.000000340 37 1 -0.000001574 0.000000173 -0.000000831 38 1 -0.000001553 0.000000024 -0.000000745 39 1 -0.000001536 -0.000000132 -0.000000666 40 1 0.000000145 -0.000000632 0.000000320 41 1 0.000000116 -0.000000486 0.000000260 42 1 0.000000621 -0.000000844 0.000000630 43 1 -0.000000137 -0.000001006 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001929 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 0.000000222 RMS 0.000000060 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 34 DE= 2.64D-11 DEPred=-3.82D-11 R=-6.91D-01 Trust test=-6.91D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00170 0.00275 0.00406 0.01019 Eigenvalues --- 0.01252 0.01466 0.01510 0.01541 0.01814 Eigenvalues --- 0.01848 0.01892 0.01955 0.02047 0.02103 Eigenvalues --- 0.02122 0.02170 0.02176 0.02208 0.02212 Eigenvalues --- 0.02231 0.02237 0.02241 0.02272 0.02373 Eigenvalues --- 0.02463 0.02530 0.02549 0.02598 0.02610 Eigenvalues --- 0.02870 0.03590 0.04350 0.05094 0.05351 Eigenvalues --- 0.05689 0.05799 0.06078 0.06601 0.07397 Eigenvalues --- 0.08382 0.08592 0.09198 0.10115 0.12460 Eigenvalues --- 0.12999 0.15051 0.15784 0.15873 0.15976 Eigenvalues --- 0.16000 0.16001 0.16007 0.16012 0.16159 Eigenvalues --- 0.16457 0.17776 0.19648 0.20289 0.21109 Eigenvalues --- 0.22008 0.22420 0.22878 0.22958 0.23940 Eigenvalues --- 0.24007 0.24167 0.24376 0.24412 0.24990 Eigenvalues --- 0.25092 0.25726 0.25934 0.26655 0.28356 Eigenvalues --- 0.29203 0.30100 0.30760 0.31810 0.32505 Eigenvalues --- 0.33259 0.33971 0.34394 0.35000 0.35114 Eigenvalues --- 0.35286 0.35330 0.35396 0.35410 0.35475 Eigenvalues --- 0.35517 0.35623 0.35759 0.35838 0.35975 Eigenvalues --- 0.36070 0.36678 0.36925 0.40462 0.42227 Eigenvalues --- 0.42769 0.43606 0.43923 0.46033 0.46477 Eigenvalues --- 0.46914 0.47774 0.48266 0.49332 0.50072 Eigenvalues --- 0.50924 0.51317 0.52270 0.52399 0.53510 Eigenvalues --- 0.55790 0.56534 0.57606 0.58972 0.60855 Eigenvalues --- 0.65003 0.67989 1.34005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.49268897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74253 0.25747 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94074 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00001 -0.00001 3.13998 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02769 0.00000 0.00000 0.00001 0.00001 -3.02768 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 0.00001 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00001 0.00001 0.00002 0.09527 D25 -1.97485 0.00000 0.00001 0.00001 0.00002 -1.97483 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14059 0.00000 0.00000 0.00000 0.00001 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45040 -0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00000 0.10047 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 -0.00000 -0.00001 -0.00001 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32128 D52 -0.80587 -0.00000 -0.00000 -0.00000 -0.00001 -0.80588 D53 0.03127 0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04260 0.00000 0.00000 0.00001 0.00001 3.04261 D55 -2.52025 -0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00001 0.49110 D57 1.19203 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00001 2.76664 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09146 0.00000 0.00001 0.00002 0.00003 -0.09143 D76 3.02306 0.00000 0.00001 0.00002 0.00002 3.02308 D77 1.24746 0.00000 0.00000 0.00002 0.00002 1.24749 D78 -1.92121 0.00000 0.00001 0.00001 0.00002 -1.92119 D79 -2.68802 0.00000 0.00000 0.00002 0.00002 -2.68799 D80 0.42650 0.00000 0.00001 0.00002 0.00002 0.42652 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D84 -0.00092 -0.00000 -0.00000 0.00001 0.00000 -0.00091 D85 3.14159 -0.00000 -0.00000 0.00009 0.00009 -3.14151 D86 -0.00001 0.00000 -0.00000 0.00009 0.00009 0.00008 D87 -0.00069 0.00000 -0.00000 0.00009 0.00009 -0.00059 D88 3.14089 0.00000 0.00000 0.00010 0.00010 3.14099 D89 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00028 0.00000 0.00000 0.00001 0.00001 0.00030 D91 0.00012 0.00000 0.00000 0.00001 0.00001 0.00012 D92 -3.14130 -0.00000 -0.00000 0.00001 0.00001 -3.14128 D93 -3.14145 -0.00000 -0.00000 -0.00001 -0.00001 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00001 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14117 D100 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.973960D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732409 5.276448 7.318753 2 9 0 -1.124397 7.878716 3.771729 3 9 0 3.833942 9.718398 3.960071 4 8 0 3.139064 5.677523 4.877582 5 1 0 3.376406 5.429724 3.957978 6 7 0 5.319177 7.406056 0.969677 7 7 0 4.495499 6.001705 2.519276 8 7 0 4.997234 7.112993 3.110256 9 7 0 2.016833 7.547586 8.471756 10 7 0 -0.447657 9.373948 15.437960 11 6 0 4.708894 6.227690 1.237370 12 6 0 5.478530 7.936196 2.169409 13 6 0 4.933965 7.260239 4.555048 14 6 0 3.530269 6.987452 5.059167 15 6 0 2.380729 8.044588 4.920321 16 6 0 1.044454 7.520404 4.566169 17 6 0 0.090684 8.348043 4.105420 18 6 0 0.283317 9.778599 4.194107 19 6 0 1.558807 10.217527 4.182689 20 6 0 2.589547 9.395966 4.384067 21 6 0 3.039313 7.615320 6.291256 22 6 0 2.290181 6.928051 7.363100 23 6 0 1.089529 5.482300 8.895295 24 6 0 1.332977 6.743730 9.357237 25 6 0 0.942548 7.293527 10.668604 26 6 0 0.246977 6.522282 11.606569 27 6 0 -0.112704 7.051917 12.832805 28 6 0 0.221323 8.374057 13.142956 29 6 0 0.915925 9.154779 12.215114 30 6 0 1.270479 8.614393 10.990982 31 6 0 -0.148916 8.927349 14.412700 32 1 0 4.414265 5.518371 0.477284 33 1 0 5.925184 8.892193 2.399035 34 1 0 0.837586 6.466780 4.694168 35 1 0 -0.579335 10.398805 4.431464 36 1 0 3.646318 8.420483 6.691200 37 1 0 0.579789 4.667505 9.386891 38 1 0 -0.019691 5.495952 11.383318 39 1 0 -0.651338 6.446361 13.552260 40 1 0 1.174637 10.179417 12.455775 41 1 0 1.808455 9.212768 10.266845 42 1 0 5.278484 8.256950 4.810781 43 1 0 5.595308 6.522907 5.016556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245428 0.000000 3 F 5.952151 5.291977 0.000000 4 O 2.845849 4.923948 4.201589 0.000000 5 H 3.744467 5.127327 4.313011 0.981533 0.000000 6 N 7.596770 7.042340 4.061442 4.797129 4.075560 7 N 5.585307 6.055992 4.040712 2.739821 1.910339 8 N 5.634131 6.204696 2.977175 2.938845 2.485782 9 N 2.562885 5.662794 5.326313 4.204121 5.167976 10 N 9.352203 11.781114 12.255312 11.749456 12.726757 11 C 6.837218 6.570856 4.512614 4.002273 3.132727 12 C 6.900973 6.794805 3.014528 4.231891 3.728311 13 C 4.671558 6.140020 2.758005 2.414682 2.476544 14 C 3.356421 4.910984 2.959442 1.379104 1.913847 15 C 3.719596 3.692247 2.415687 2.485940 2.958884 16 C 3.617366 2.337399 3.602746 2.807237 3.190430 17 C 4.738719 1.344633 3.988857 4.125595 4.397078 18 C 5.668566 2.402002 3.558839 5.043933 5.341879 19 C 5.854852 3.583086 2.339856 4.857131 5.126131 20 C 5.130058 4.058372 1.353608 3.791087 4.065929 21 C 2.869507 4.873794 3.238641 2.400726 3.214755 22 C 1.743808 5.045895 4.663673 2.908990 3.875529 23 C 1.714979 6.074143 7.059233 4.514502 5.441477 24 C 2.543202 6.206833 6.650780 4.946318 5.920660 25 C 3.989234 7.223682 7.697050 6.400945 7.377665 26 C 4.705738 8.068786 9.030526 7.372724 8.335944 27 C 6.079597 9.154792 10.070330 8.703363 9.673053 28 C 6.767562 9.480307 9.959099 9.170655 10.148274 29 C 6.299400 8.779635 8.773724 8.418613 9.386709 30 C 4.984026 7.641614 7.564647 7.034947 8.002512 31 C 8.197105 10.736920 11.213669 10.596729 11.574217 32 H 7.352318 6.863044 5.486967 4.584113 3.633214 33 H 7.406524 7.253138 2.737286 4.923389 4.573321 34 H 3.017622 2.587245 4.482194 2.439952 2.839554 35 H 6.318159 2.661426 4.490231 6.026277 6.368975 36 H 3.733875 5.619300 3.029662 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282414 6.154279 38 H 4.431560 8.051970 9.369319 7.234315 8.165387 39 H 6.775511 9.896172 11.083052 9.497805 10.454976 40 H 7.123146 9.273157 8.914114 9.030783 9.980979 41 H 4.918500 7.250369 6.643317 6.581234 7.521416 42 H 5.267634 6.497659 2.224014 3.351869 3.512604 43 H 4.666451 6.967226 3.798648 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630653 6.149581 0.000000 10 N 15.699051 14.237247 13.664956 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602783 13 C 3.608953 2.433214 1.453653 4.892119 12.323448 14 C 4.483231 2.890401 2.442540 3.774917 11.368315 15 C 4.964856 3.796135 3.315162 3.604459 10.972133 16 C 5.587584 4.290213 4.232038 4.024907 11.129144 17 C 6.169066 5.236750 5.156543 4.838975 11.391609 18 C 6.433180 5.900209 5.522790 5.126479 11.274852 19 C 5.689306 5.400394 4.755105 5.072916 11.463798 20 C 4.802987 4.316376 3.554084 4.522578 11.463579 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044702 1.299100 8.870261 23 C 9.187285 7.247347 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251752 1.377650 6.860313 25 C 10.641276 8.983531 8.579143 2.458613 5.385868 26 C 11.817434 10.044891 9.751985 3.743086 4.826393 27 C 13.052378 11.344927 10.983767 4.878459 3.505831 28 C 13.233060 11.694410 11.182785 5.072181 2.591208 29 C 12.202726 10.805763 10.184518 4.219928 3.506298 30 C 10.875597 9.433806 8.845832 2.835775 4.827476 31 C 14.592096 13.098989 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345823 14.520976 34 H 5.902435 4.280978 4.497671 4.102309 11.204130 35 H 7.465452 6.981754 6.606079 5.585114 11.054891 36 H 6.046764 4.896585 4.044461 2.566622 9.704408 37 H 10.040466 8.017295 8.055456 3.346257 7.734448 38 H 11.857316 9.960621 9.809583 4.102905 5.626911 39 H 13.960282 12.182544 11.890593 5.843231 3.488283 40 H 12.521949 11.278982 10.552437 4.848529 3.489132 41 H 10.100828 8.806587 8.111359 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954221 12.123255 43 H 4.151317 2.778064 2.083236 5.078765 12.379479 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720762 4.144349 2.695856 1.567883 0.000000 16 C 5.116653 5.057507 3.898218 2.589665 1.478454 17 C 5.835193 5.739916 4.984260 3.819894 2.449583 18 C 6.398202 5.872315 5.301032 4.368241 2.816615 19 C 5.875096 4.962055 4.502876 3.884361 2.437482 20 C 4.942803 3.921971 3.175981 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580337 22 C 6.623085 6.177083 3.871059 2.617146 2.687383 23 C 8.502895 8.397767 6.064528 4.789423 4.902341 24 C 8.808823 8.382867 6.024526 4.833311 4.740912 25 C 10.211246 9.655282 7.301238 6.185124 5.972874 26 C 11.292288 10.882476 8.499199 7.339268 7.181659 27 C 12.584962 12.072773 9.697088 8.585153 8.355238 28 C 12.903029 12.175741 9.859094 8.844175 8.507838 29 C 11.977701 11.100383 8.854972 7.920838 7.522778 30 C 10.613764 9.797336 7.528353 6.552863 6.197601 31 C 14.299503 13.511059 11.215535 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195541 5.483790 4.174835 2.766742 2.218539 35 H 7.454248 6.919469 6.345261 5.377749 3.813567 36 H 5.973414 4.902869 2.750880 2.174989 2.208851 37 H 9.268138 9.315259 7.001987 5.728584 5.882034 38 H 11.217630 11.003697 8.618392 7.404166 7.350367 39 H 13.432662 13.013999 10.621103 9.482154 9.287526 40 H 12.408051 11.373868 9.223645 8.393298 7.924344 41 H 9.942568 8.981512 6.797485 5.919171 5.502497 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892959 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083298 3.661889 2.647708 22 C 3.118581 4.179312 4.711226 4.633636 3.880060 23 C 4.785105 5.670369 6.419450 6.697108 6.157761 24 C 4.862181 5.630160 6.080307 6.236523 5.774578 25 C 6.107501 6.701721 6.966296 7.141194 6.828489 26 C 7.155379 7.721727 8.096266 8.395816 8.118512 27 C 8.360368 8.825449 9.067454 9.361599 9.174851 28 C 8.658380 9.038517 9.058614 9.245195 9.130768 29 C 7.822663 8.191397 8.070062 8.127889 8.011522 30 C 6.521206 6.990982 6.966159 7.000431 6.782487 31 C 10.017874 10.326327 10.263094 10.451508 10.406357 32 H 5.664164 6.313776 7.002075 6.630666 5.798991 33 H 5.513601 6.103215 5.986539 4.899303 3.914155 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403377 3.725546 2.718675 37 H 5.620881 6.455968 7.292200 7.671045 7.171173 38 H 7.190572 7.817570 8.373628 8.754084 8.426610 39 H 9.207557 9.664873 9.977596 10.339018 10.161657 40 H 8.326655 8.617269 8.319271 8.282089 8.232147 41 H 5.995457 6.454584 6.286840 6.171615 5.937234 42 H 4.304573 5.236326 5.258079 4.251395 2.951241 43 H 4.680611 5.870449 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342575 9.050861 9.478893 10.911783 33 H 5.010792 6.458563 8.787054 8.609345 9.786121 34 H 2.952530 3.073435 4.322285 4.697481 6.032281 35 H 4.929627 5.373523 6.847110 6.424932 7.131675 36 H 1.084757 2.125538 4.475280 3.907787 4.939650 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402382 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148525 6.475283 6.207022 7.351368 43 H 3.057995 4.073607 6.035688 6.087507 7.361228 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926237 13.247797 13.643862 12.776483 11.402043 33 H 11.074167 12.194517 12.175152 11.023476 9.775735 34 H 6.937808 8.214794 8.683288 7.987246 6.667046 35 H 8.197094 9.055491 8.979462 8.023004 7.045084 36 H 6.270529 7.329565 7.304649 6.205470 4.916334 37 H 2.911689 4.247269 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631794 9.740117 9.747499 8.640727 7.374737 43 H 8.487221 9.693038 9.916897 8.980123 7.666304 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073601 5.610190 6.085549 0.000000 35 H 10.098292 8.024352 6.979212 4.187780 0.000000 36 H 8.618717 6.901069 4.882460 3.961573 5.184236 37 H 6.628426 9.736955 9.759680 5.032444 7.664700 38 H 4.579120 11.772938 11.295722 6.813381 8.525224 39 H 2.673591 14.052633 13.176765 8.982377 9.940619 40 H 2.673766 13.255369 11.196547 8.610448 8.216697 41 H 4.593569 10.783058 8.885531 6.287906 6.415597 42 H 11.050020 5.198643 2.576484 4.789560 6.248637 43 H 11.272310 4.796764 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633889 2.243083 0.000000 39 H 8.333135 4.693644 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097645 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476807 8.882118 10.717018 8.887259 43 H 3.194337 6.906358 8.550936 10.577556 9.394380 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010075 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974246613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000042 0.000037 -0.000023 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000993 0.000000093 -0.000000528 2 9 0.000000619 0.000001902 -0.000000456 3 9 0.000001261 -0.000000136 0.000000693 4 8 -0.000000538 -0.000000091 -0.000000139 5 1 -0.000000397 0.000000046 -0.000000266 6 7 0.000000858 -0.000000172 0.000000402 7 7 0.000000109 -0.000000102 0.000000098 8 7 0.000000447 -0.000000423 0.000000335 9 7 -0.000000361 -0.000000263 0.000000006 10 7 -0.000000532 -0.000000785 -0.000000542 11 6 0.000000308 0.000000048 0.000000161 12 6 0.000000895 -0.000000456 0.000000746 13 6 0.000000194 -0.000000740 0.000000365 14 6 0.000000231 0.000000186 0.000000049 15 6 0.000000332 0.000000120 -0.000000091 16 6 0.000000410 0.000000861 -0.000000162 17 6 0.000000699 0.000001584 -0.000000208 18 6 0.000001261 0.000001037 0.000000117 19 6 0.000001538 0.000000858 0.000000362 20 6 0.000001260 0.000000396 0.000000469 21 6 0.000000084 -0.000000417 0.000000407 22 6 -0.000000291 -0.000000136 -0.000000132 23 6 -0.000001141 0.000000092 -0.000000543 24 6 -0.000000710 -0.000000076 -0.000000321 25 6 -0.000000730 -0.000000202 -0.000000250 26 6 -0.000001153 -0.000000080 -0.000000534 27 6 -0.000001169 -0.000000279 -0.000000558 28 6 -0.000000692 -0.000000455 -0.000000209 29 6 -0.000000176 -0.000000491 0.000000023 30 6 -0.000000234 -0.000000472 0.000000020 31 6 -0.000000812 -0.000000148 0.000000526 32 1 0.000000207 0.000000317 -0.000000062 33 1 0.000001252 -0.000000650 0.000000805 34 1 -0.000000101 0.000000935 -0.000000418 35 1 0.000001550 0.000001616 0.000000113 36 1 0.000000389 -0.000000518 0.000000327 37 1 -0.000001564 0.000000143 -0.000000823 38 1 -0.000001570 0.000000035 -0.000000743 39 1 -0.000001550 -0.000000125 -0.000000641 40 1 0.000000170 -0.000000631 0.000000359 41 1 0.000000131 -0.000000496 0.000000266 42 1 0.000000620 -0.000000873 0.000000634 43 1 -0.000000113 -0.000001050 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 RMS 0.000000661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000049 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 DE= -4.09D-12 DEPred=-2.97D-11 R= 1.38D-01 Trust test= 1.38D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00190 0.00261 0.00407 0.01007 Eigenvalues --- 0.01227 0.01483 0.01519 0.01538 0.01814 Eigenvalues --- 0.01855 0.01899 0.01943 0.02045 0.02100 Eigenvalues --- 0.02121 0.02170 0.02176 0.02209 0.02212 Eigenvalues --- 0.02232 0.02237 0.02242 0.02261 0.02375 Eigenvalues --- 0.02456 0.02522 0.02546 0.02593 0.02608 Eigenvalues --- 0.02861 0.03594 0.04362 0.05139 0.05380 Eigenvalues --- 0.05694 0.05812 0.06108 0.06596 0.07417 Eigenvalues --- 0.08373 0.08644 0.09184 0.10067 0.12435 Eigenvalues --- 0.12991 0.15070 0.15805 0.15883 0.15974 Eigenvalues --- 0.16000 0.16004 0.16009 0.16017 0.16160 Eigenvalues --- 0.16496 0.17731 0.19728 0.20379 0.21107 Eigenvalues --- 0.22019 0.22471 0.22916 0.22953 0.23947 Eigenvalues --- 0.24003 0.24186 0.24380 0.24422 0.24989 Eigenvalues --- 0.25093 0.25763 0.25951 0.26713 0.28354 Eigenvalues --- 0.29284 0.30134 0.30772 0.31821 0.32557 Eigenvalues --- 0.33268 0.34016 0.34402 0.35001 0.35120 Eigenvalues --- 0.35289 0.35327 0.35398 0.35410 0.35475 Eigenvalues --- 0.35520 0.35624 0.35764 0.35832 0.35976 Eigenvalues --- 0.36077 0.36701 0.36919 0.40514 0.42231 Eigenvalues --- 0.42770 0.43705 0.44091 0.46028 0.46481 Eigenvalues --- 0.46911 0.47773 0.48290 0.49403 0.50067 Eigenvalues --- 0.50933 0.51407 0.52247 0.52442 0.53438 Eigenvalues --- 0.55881 0.56531 0.57666 0.58978 0.60856 Eigenvalues --- 0.64992 0.67892 1.34616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.86363345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49869 0.50131 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10295 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00001 -0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00001 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00001 -0.00000 1.73368 D7 2.95469 -0.00000 0.00000 -0.00001 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00001 0.00001 -0.87104 D21 -3.02768 -0.00000 -0.00001 0.00001 0.00001 -3.02767 D22 1.18540 -0.00000 -0.00001 0.00001 0.00001 1.18541 D23 2.25190 -0.00000 -0.00001 0.00002 0.00001 2.25192 D24 0.09527 -0.00000 -0.00001 0.00002 0.00001 0.09529 D25 -1.97483 -0.00000 -0.00001 0.00002 0.00001 -1.97482 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 -0.00000 0.00000 2.85956 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 0.00000 0.00000 -2.56370 D41 2.45041 0.00000 -0.00000 0.00001 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00001 0.00000 0.03128 D54 3.04261 0.00000 -0.00000 0.00001 0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 0.00001 0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 -0.00001 0.00001 0.00000 1.19205 D58 -2.07980 0.00000 -0.00000 0.00001 0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09143 0.00000 -0.00001 0.00003 0.00001 -0.09142 D76 3.02308 0.00000 -0.00001 0.00003 0.00002 3.02310 D77 1.24749 0.00000 -0.00001 0.00002 0.00001 1.24750 D78 -1.92119 0.00000 -0.00001 0.00003 0.00002 -1.92117 D79 -2.68799 -0.00000 -0.00001 0.00002 0.00001 -2.68798 D80 0.42652 0.00000 -0.00001 0.00002 0.00001 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00000 -3.13558 D83 3.14003 -0.00000 -0.00001 0.00000 -0.00001 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14151 -0.00000 -0.00004 -0.00002 -0.00006 -3.14156 D86 0.00008 -0.00000 -0.00004 -0.00001 -0.00006 0.00002 D87 -0.00059 -0.00000 -0.00005 -0.00001 -0.00006 -0.00065 D88 3.14099 -0.00000 -0.00005 -0.00001 -0.00006 3.14093 D89 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 -0.00001 0.00000 -0.00001 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00001 -0.00000 -0.00001 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00001 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-9.702898D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276435 7.318768 2 9 0 -1.124404 7.878695 3.771769 3 9 0 3.833929 9.718398 3.960061 4 8 0 3.139079 5.677521 4.877583 5 1 0 3.376413 5.429725 3.957976 6 7 0 5.319165 7.406065 0.969664 7 7 0 4.495487 6.001716 2.519265 8 7 0 4.997229 7.113001 3.110245 9 7 0 2.016845 7.547585 8.471757 10 7 0 -0.447694 9.373963 15.437939 11 6 0 4.708879 6.227701 1.237359 12 6 0 5.478524 7.936203 2.169396 13 6 0 4.933969 7.260246 4.555037 14 6 0 3.530278 6.987452 5.059166 15 6 0 2.380733 8.044582 4.920327 16 6 0 1.044456 7.520392 4.566187 17 6 0 0.090678 8.348027 4.105448 18 6 0 0.283306 9.778584 4.194134 19 6 0 1.558794 10.217517 4.182702 20 6 0 2.589539 9.395961 4.384070 21 6 0 3.039327 7.615318 6.291258 22 6 0 2.290205 6.928045 7.363106 23 6 0 1.089567 5.482289 8.895308 24 6 0 1.332996 6.743726 9.357241 25 6 0 0.942553 7.293528 10.668602 26 6 0 0.246928 6.522302 11.606542 27 6 0 -0.112763 7.051941 12.832774 28 6 0 0.221307 8.374065 13.142944 29 6 0 0.915962 9.154769 12.215126 30 6 0 1.270527 8.614379 10.990999 31 6 0 -0.148944 8.927361 14.412683 32 1 0 4.414244 5.518384 0.477273 33 1 0 5.925182 8.892199 2.399021 34 1 0 0.837595 6.466767 4.694189 35 1 0 -0.579346 10.398786 4.431501 36 1 0 3.646331 8.420484 6.691198 37 1 0 0.579840 4.667489 9.386909 38 1 0 -0.019780 5.495986 11.383274 39 1 0 -0.651441 6.446400 13.552209 40 1 0 1.174707 10.179395 12.455802 41 1 0 1.808543 9.212739 10.266880 42 1 0 5.278485 8.256959 4.810768 43 1 0 5.595319 6.522918 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952154 5.291977 0.000000 4 O 2.845848 4.923949 4.201589 0.000000 5 H 3.744466 5.127327 4.313009 0.981533 0.000000 6 N 7.596773 7.042354 4.061439 4.797132 4.075563 7 N 5.585304 6.055988 4.040703 2.739819 1.910338 8 N 5.634129 6.204699 2.977171 2.938845 2.485783 9 N 2.562885 5.662770 5.326314 4.204122 5.167976 10 N 9.352203 11.781056 12.255309 11.749458 12.726758 11 C 6.837218 6.570860 4.512606 4.002274 3.132728 12 C 6.900974 6.794819 3.014531 4.231894 3.728314 13 C 4.671554 6.140022 2.758005 2.414682 2.476545 14 C 3.356420 4.910984 2.959443 1.379104 1.913846 15 C 3.719600 3.692247 2.415687 2.485940 2.958881 16 C 3.617373 2.337399 3.602745 2.807238 3.190428 17 C 4.738727 1.344633 3.988857 4.125596 4.397077 18 C 5.668572 2.402003 3.558839 5.043933 5.341878 19 C 5.854857 3.583086 2.339856 4.857131 5.126129 20 C 5.130063 4.058372 1.353608 3.791088 4.065926 21 C 2.869507 4.873792 3.238644 2.400726 3.214755 22 C 1.743808 5.045888 4.663675 2.908991 3.875529 23 C 1.714979 6.074132 7.059235 4.514502 5.441477 24 C 2.543202 6.206807 6.650781 4.946319 5.920660 25 C 3.989234 7.223644 7.697049 6.400946 7.377665 26 C 4.705738 8.068706 9.030519 7.372726 8.335945 27 C 6.079597 9.154711 10.070322 8.703366 9.673054 28 C 6.767562 9.480256 9.959096 9.170657 10.148275 29 C 6.299400 8.779620 8.773728 8.418613 9.386709 30 C 4.984026 7.641610 7.564653 7.034947 8.002511 31 C 8.197106 10.736865 11.213667 10.596731 11.574218 32 H 7.352319 6.863046 5.486957 4.584113 3.633214 33 H 7.406526 7.253157 2.737296 4.923393 4.573324 34 H 3.017628 2.587245 4.482194 2.439953 2.839553 35 H 6.318165 2.661427 4.490231 6.026277 6.368973 36 H 3.733874 5.619298 3.029667 3.327213 4.060542 37 H 2.444696 6.689251 8.096385 5.282413 6.154278 38 H 4.431560 8.051863 9.369307 7.234318 8.165388 39 H 6.775511 9.896068 11.083041 9.497808 10.454977 40 H 7.123146 9.273164 8.914123 9.030783 9.980978 41 H 4.918500 7.250401 6.643331 6.581233 7.521415 42 H 5.267630 6.497660 2.224016 3.351869 3.512604 43 H 4.666445 6.967228 3.798649 2.601369 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630652 6.149583 0.000000 10 N 15.699054 14.237248 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200972 14.602789 13 C 3.608953 2.433214 1.453653 4.892123 12.323459 14 C 4.483233 2.890398 2.442540 3.774918 11.368317 15 C 4.964859 3.796128 3.315161 3.604453 10.972120 16 C 5.587592 4.290208 4.232039 4.024892 11.129116 17 C 6.169077 5.236745 5.156546 4.838955 11.391565 18 C 6.433190 5.900203 5.522791 5.126459 11.274806 19 C 5.689312 5.400386 4.755105 5.072903 11.463766 20 C 4.802990 4.316368 3.554083 4.522572 11.463564 21 C 5.793169 4.353394 3.768892 2.409281 9.945548 22 C 7.090784 5.402236 5.044703 1.299100 8.870261 23 C 9.187287 7.247346 7.169101 2.303191 7.766230 24 C 9.310193 7.570327 7.251754 1.377650 6.860313 25 C 10.641278 8.983530 8.579146 2.458612 5.385868 26 C 11.817437 10.044893 9.751993 3.743086 4.826393 27 C 13.052380 11.344929 10.983775 4.878459 3.505831 28 C 13.233062 11.694410 11.182789 5.072181 2.591208 29 C 12.202729 10.805761 10.184519 4.219928 3.506298 30 C 10.875599 9.433804 8.845831 2.835775 4.827477 31 C 14.592098 13.098990 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226976 2.128962 7.345829 14.520986 34 H 5.902444 4.280975 4.497673 4.102294 11.204103 35 H 7.465462 6.981748 6.606080 5.585090 11.054830 36 H 6.046765 4.896583 4.044461 2.566626 9.704414 37 H 10.040469 8.017293 8.055456 3.346257 7.734448 38 H 11.857319 9.960625 9.809594 4.102905 5.626911 39 H 13.960284 12.182548 11.890604 5.843231 3.488282 40 H 12.521952 11.278978 10.552435 4.848529 3.489133 41 H 10.100830 8.806582 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123266 43 H 4.151315 2.778068 2.083236 5.078774 12.379500 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612002 1.516216 0.000000 15 C 4.720760 4.144355 2.695855 1.567883 0.000000 16 C 5.116653 5.057516 3.898219 2.589665 1.478454 17 C 5.835194 5.739929 4.984262 3.819894 2.449583 18 C 6.398201 5.872327 5.301032 4.368241 2.816614 19 C 5.875093 4.962064 4.502876 3.884361 2.437482 20 C 4.942799 3.921977 3.175981 2.672388 1.468807 21 C 5.500434 4.800249 2.594264 1.467412 1.580338 22 C 6.623084 6.177086 3.871059 2.617146 2.687382 23 C 8.502896 8.397769 6.064529 4.789423 4.902339 24 C 8.808822 8.382871 6.024530 4.833312 4.740906 25 C 10.211246 9.655287 7.301245 6.185126 5.972864 26 C 11.292288 10.882483 8.499214 7.339271 7.181639 27 C 12.584961 12.072781 9.697104 8.585155 8.355218 28 C 12.903028 12.175747 9.859104 8.844177 8.507827 29 C 11.977701 11.100386 8.854974 7.920838 7.522776 30 C 10.613764 9.797338 7.528352 6.552863 6.197603 31 C 14.299503 13.511065 11.215546 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879961 4.054626 4.431541 34 H 5.195543 5.483799 4.174836 2.766742 2.218539 35 H 7.454248 6.919481 6.345260 5.377748 3.813567 36 H 5.973413 4.902872 2.750881 2.174989 2.208851 37 H 9.268138 9.315261 7.001986 5.728584 5.882034 38 H 11.217629 11.003706 8.618414 7.404169 7.350339 39 H 13.432661 13.014009 10.621123 9.482157 9.287500 40 H 12.408051 11.373869 9.223642 8.393298 7.924349 41 H 9.942568 8.981512 6.797475 5.919169 5.502511 42 H 4.148686 2.668285 1.085139 2.174759 2.907589 43 H 3.892960 3.180762 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742881 4.083296 3.661888 2.647709 22 C 3.118577 4.179307 4.711221 4.633633 3.880060 23 C 4.785100 5.670361 6.419443 6.697105 6.157760 24 C 4.862166 5.630139 6.080287 6.236510 5.774572 25 C 6.107480 6.701690 6.966265 7.141174 6.828479 26 C 7.155336 7.721665 8.096203 8.395773 8.118488 27 C 8.360326 8.825386 9.067389 9.361555 9.174827 28 C 8.658354 9.038478 9.058572 9.245168 9.130754 29 C 7.822657 8.191386 8.070051 8.127884 8.011521 30 C 6.521205 6.990980 6.966158 7.000432 6.782490 31 C 10.017847 10.326284 10.263049 10.451478 10.406342 32 H 5.664162 6.313775 7.002072 6.630660 5.798984 33 H 5.513615 6.103233 5.986558 4.899319 3.914167 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725546 2.718677 37 H 5.620879 6.455964 7.292197 7.671044 7.171174 38 H 7.190514 7.817486 8.373544 8.754026 8.426577 39 H 9.207503 9.664793 9.977514 10.338961 10.161626 40 H 8.326661 8.617276 8.319280 8.282099 8.232155 41 H 5.995479 6.454613 6.286874 6.171643 5.937254 42 H 4.304573 5.236326 5.258079 4.251395 2.951241 43 H 4.680612 5.870450 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342574 9.050861 9.478891 10.911781 33 H 5.010797 6.458568 8.787058 8.609351 9.786128 34 H 2.952528 3.073430 4.322278 4.697465 6.032260 35 H 4.929623 5.373516 6.847100 6.424907 7.131636 36 H 1.084757 2.125538 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039108 2.673876 2.143523 42 H 2.759960 4.148525 6.475283 6.207026 7.351375 43 H 3.057995 4.073608 6.035690 6.087515 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402042 33 H 11.074178 12.194528 12.175160 11.023481 9.775739 34 H 6.937766 8.214753 8.683263 7.987239 6.667044 35 H 8.197016 9.055410 8.979409 8.022988 7.045080 36 H 6.270538 7.329574 7.304655 6.205471 4.916333 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631810 9.740133 9.747509 8.640728 7.374736 43 H 8.487250 9.693069 9.916915 8.980126 7.666302 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461958 4.166375 0.000000 34 H 10.073575 5.610190 6.085561 0.000000 35 H 10.098234 8.024349 6.979231 4.187780 0.000000 36 H 8.618722 6.901068 4.882464 3.961572 5.184231 37 H 6.628427 9.736955 9.759684 5.032441 7.664694 38 H 4.579120 11.772932 11.295735 6.813322 8.525122 39 H 2.673591 14.052627 13.176779 8.982325 9.940516 40 H 2.673766 13.255368 11.196550 8.610452 8.216705 41 H 4.593569 10.783058 8.885531 6.287924 6.415635 42 H 11.050032 5.198643 2.576484 4.789560 6.248636 43 H 11.272330 4.796767 3.545942 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289912 4.949499 2.475389 42 H 2.495332 7.476806 8.882140 10.717040 8.887255 43 H 3.194337 6.906357 8.550978 10.577595 9.394374 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010056 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979468735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000061 -0.000042 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1155 225. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000927 0.000000150 -0.000000532 2 9 0.000000556 0.000001907 -0.000000498 3 9 0.000001338 -0.000000140 0.000000656 4 8 -0.000000577 -0.000000070 -0.000000068 5 1 -0.000000374 0.000000044 -0.000000307 6 7 0.000000821 -0.000000216 0.000000563 7 7 0.000000058 -0.000000209 0.000000086 8 7 0.000000552 -0.000000409 0.000000401 9 7 -0.000000310 -0.000000259 -0.000000034 10 7 -0.000000596 -0.000000624 -0.000000205 11 6 0.000000373 0.000000102 0.000000035 12 6 0.000000838 -0.000000331 0.000000582 13 6 0.000000197 -0.000000743 0.000000375 14 6 0.000000264 0.000000242 0.000000079 15 6 0.000000190 -0.000000006 -0.000000084 16 6 0.000000413 0.000000836 -0.000000169 17 6 0.000000852 0.000001490 -0.000000114 18 6 0.000001217 0.000001138 0.000000082 19 6 0.000001489 0.000000845 0.000000388 20 6 0.000001277 0.000000368 0.000000541 21 6 0.000000143 -0.000000393 0.000000370 22 6 -0.000000445 -0.000000107 -0.000000184 23 6 -0.000001284 0.000000039 -0.000000556 24 6 -0.000000641 -0.000000079 -0.000000315 25 6 -0.000000742 -0.000000231 -0.000000249 26 6 -0.000001221 -0.000000098 -0.000000464 27 6 -0.000001155 -0.000000271 -0.000000553 28 6 -0.000000654 -0.000000394 -0.000000202 29 6 -0.000000219 -0.000000542 0.000000031 30 6 -0.000000212 -0.000000356 0.000000076 31 6 -0.000000726 -0.000000384 0.000000087 32 1 0.000000208 0.000000306 -0.000000027 33 1 0.000001266 -0.000000683 0.000000811 34 1 -0.000000080 0.000001014 -0.000000430 35 1 0.000001535 0.000001607 0.000000093 36 1 0.000000414 -0.000000549 0.000000323 37 1 -0.000001546 0.000000146 -0.000000795 38 1 -0.000001532 0.000000024 -0.000000731 39 1 -0.000001511 -0.000000137 -0.000000639 40 1 0.000000159 -0.000000628 0.000000343 41 1 0.000000107 -0.000000494 0.000000264 42 1 0.000000637 -0.000000871 0.000000634 43 1 -0.000000151 -0.000001035 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 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 0.000000148 RMS 0.000000036 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 36 DE= 1.32D-11 DEPred=-9.70D-12 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00184 0.00262 0.00388 0.01001 Eigenvalues --- 0.01238 0.01485 0.01519 0.01541 0.01814 Eigenvalues --- 0.01853 0.01902 0.01942 0.02045 0.02100 Eigenvalues --- 0.02121 0.02170 0.02177 0.02209 0.02212 Eigenvalues --- 0.02233 0.02238 0.02243 0.02254 0.02376 Eigenvalues --- 0.02457 0.02511 0.02540 0.02593 0.02609 Eigenvalues --- 0.02861 0.03599 0.04424 0.05176 0.05394 Eigenvalues --- 0.05697 0.05816 0.06137 0.06615 0.07430 Eigenvalues --- 0.08370 0.08619 0.09179 0.10135 0.12475 Eigenvalues --- 0.12986 0.15051 0.15809 0.15882 0.15973 Eigenvalues --- 0.16000 0.16004 0.16006 0.16014 0.16160 Eigenvalues --- 0.16511 0.17739 0.19817 0.20441 0.21109 Eigenvalues --- 0.22021 0.22467 0.22889 0.22954 0.23949 Eigenvalues --- 0.24028 0.24192 0.24383 0.24414 0.24990 Eigenvalues --- 0.25098 0.25749 0.25937 0.26735 0.28330 Eigenvalues --- 0.29293 0.30149 0.30753 0.31820 0.32588 Eigenvalues --- 0.33273 0.34038 0.34402 0.35002 0.35120 Eigenvalues --- 0.35290 0.35328 0.35397 0.35412 0.35475 Eigenvalues --- 0.35522 0.35624 0.35768 0.35829 0.35976 Eigenvalues --- 0.36084 0.36720 0.36864 0.40513 0.42221 Eigenvalues --- 0.42769 0.43720 0.44085 0.46028 0.46502 Eigenvalues --- 0.46916 0.47808 0.48296 0.49421 0.50058 Eigenvalues --- 0.50989 0.51408 0.52268 0.52511 0.53426 Eigenvalues --- 0.55937 0.56552 0.57606 0.58958 0.60860 Eigenvalues --- 0.64990 0.67776 1.33890 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.69890076D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53316 0.46684 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81323 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73368 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25192 -0.00000 -0.00001 -0.00001 -0.00001 2.25190 D24 0.09529 -0.00000 -0.00001 -0.00001 -0.00001 0.09527 D25 -1.97482 -0.00000 -0.00001 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56370 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 0.00000 0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 -0.00001 0.00000 -0.00000 -0.09142 D76 3.02310 -0.00000 -0.00001 0.00000 -0.00001 3.02309 D77 1.24750 0.00000 -0.00001 0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00001 0.00000 -0.00001 -1.92118 D79 -2.68798 0.00000 -0.00001 0.00000 -0.00000 -2.68799 D80 0.42653 -0.00000 -0.00001 0.00000 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14156 0.00000 0.00003 -0.00000 0.00003 -3.14154 D86 0.00002 0.00000 0.00003 -0.00000 0.00003 0.00004 D87 -0.00065 0.00000 0.00003 -0.00000 0.00003 -0.00063 D88 3.14093 0.00000 0.00003 -0.00000 0.00003 3.14096 D89 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.929663D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732435 5.276440 7.318762 2 9 0 -1.124399 7.878707 3.771749 3 9 0 3.833938 9.718399 3.960073 4 8 0 3.139071 5.677522 4.877582 5 1 0 3.376410 5.429724 3.957977 6 7 0 5.319163 7.406063 0.969669 7 7 0 4.495496 6.001708 2.519270 8 7 0 4.997231 7.112997 3.110250 9 7 0 2.016840 7.547585 8.471757 10 7 0 -0.447679 9.373957 15.437948 11 6 0 4.708885 6.227695 1.237364 12 6 0 5.478520 7.936202 2.169401 13 6 0 4.933968 7.260241 4.555042 14 6 0 3.530274 6.987451 5.059167 15 6 0 2.380732 8.044585 4.920325 16 6 0 1.044456 7.520399 4.566179 17 6 0 0.090682 8.348035 4.105434 18 6 0 0.283313 9.778592 4.194120 19 6 0 1.558802 10.217523 4.182696 20 6 0 2.589545 9.395964 4.384071 21 6 0 3.039322 7.615318 6.291257 22 6 0 2.290195 6.928047 7.363104 23 6 0 1.089551 5.482293 8.895303 24 6 0 1.332988 6.743727 9.357239 25 6 0 0.942551 7.293527 10.668603 26 6 0 0.246951 6.522293 11.606555 27 6 0 -0.112736 7.051930 12.832788 28 6 0 0.221313 8.374062 13.142949 29 6 0 0.915943 9.154774 12.215119 30 6 0 1.270504 8.614385 10.990991 31 6 0 -0.148933 8.927356 14.412690 32 1 0 4.414254 5.518376 0.477278 33 1 0 5.925172 8.892201 2.399026 34 1 0 0.837591 6.466774 4.694180 35 1 0 -0.579339 10.398796 4.431480 36 1 0 3.646326 8.420482 6.691199 37 1 0 0.579819 4.667495 9.386902 38 1 0 -0.019738 5.495970 11.383295 39 1 0 -0.651393 6.446382 13.552233 40 1 0 1.174673 10.179406 12.455789 41 1 0 1.808501 9.212752 10.266863 42 1 0 5.278487 8.256953 4.810775 43 1 0 5.595314 6.522910 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845849 4.923947 4.201589 0.000000 5 H 3.744467 5.127327 4.313012 0.981533 0.000000 6 N 7.596769 7.042339 4.061442 4.797128 4.075560 7 N 5.585306 6.055992 4.040713 2.739821 1.910339 8 N 5.634130 6.204696 2.977175 2.938845 2.485782 9 N 2.562885 5.662781 5.326309 4.204121 5.167976 10 N 9.352204 11.781082 12.255305 11.749457 12.726758 11 C 6.837218 6.570856 4.512615 4.002273 3.132727 12 C 6.900972 6.794804 3.014529 4.231891 3.728311 13 C 4.671556 6.140020 2.758005 2.414681 2.476544 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485940 2.958884 16 C 3.617372 2.337399 3.602746 2.807237 3.190430 17 C 4.738726 1.344633 3.988858 4.125595 4.397078 18 C 5.668573 2.402002 3.558839 5.043932 5.341879 19 C 5.854858 3.583086 2.339856 4.857132 5.126131 20 C 5.130061 4.058372 1.353608 3.791088 4.065929 21 C 2.869507 4.873794 3.238640 2.400725 3.214755 22 C 1.743808 5.045892 4.663671 2.908990 3.875529 23 C 1.714979 6.074140 7.059231 4.514502 5.441478 24 C 2.543202 6.206821 6.650776 4.946318 5.920660 25 C 3.989234 7.223663 7.697044 6.400946 7.377665 26 C 4.705739 8.068745 9.030518 7.372725 8.335945 27 C 6.079597 9.154750 10.070321 8.703365 9.673054 28 C 6.767562 9.480279 9.959092 9.170656 10.148275 29 C 6.299401 8.779627 8.773720 8.418613 9.386709 30 C 4.984026 7.641612 7.564644 7.034947 8.002512 31 C 8.197106 10.736891 11.213662 10.596730 11.574218 32 H 7.352319 6.863045 5.486968 4.584113 3.633214 33 H 7.406522 7.253136 2.737285 4.923389 4.573320 34 H 3.017627 2.587245 4.482195 2.439952 2.839555 35 H 6.318166 2.661426 4.490231 6.026277 6.368975 36 H 3.733874 5.619299 3.029659 3.327213 4.060541 37 H 2.444696 6.689258 8.096381 5.282414 6.154279 38 H 4.431561 8.051915 9.369309 7.234317 8.165388 39 H 6.775511 9.896118 11.083042 9.497807 10.454977 40 H 7.123146 9.273159 8.914112 9.030783 9.980979 41 H 4.918500 7.250385 6.643318 6.581233 7.521416 42 H 5.267632 6.497660 2.224015 3.351869 3.512604 43 H 4.666446 6.967226 3.798648 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699050 14.237249 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892122 12.323455 14 C 4.483230 2.890401 2.442540 3.774918 11.368316 15 C 4.964854 3.796135 3.315162 3.604455 10.972125 16 C 5.587583 4.290214 4.232037 4.024898 11.129128 17 C 6.169064 5.236750 5.156543 4.838964 11.391585 18 C 6.433177 5.900208 5.522789 5.126469 11.274828 19 C 5.689303 5.400393 4.755104 5.072909 11.463780 20 C 4.802986 4.316376 3.554084 4.522573 11.463568 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187284 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579145 2.458612 5.385868 26 C 11.817434 10.044894 9.751989 3.743086 4.826393 27 C 13.052377 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694411 11.182787 5.072181 2.591208 29 C 12.202725 10.805763 10.184519 4.219928 3.506298 30 C 10.875595 9.433806 8.845832 2.835775 4.827477 31 C 14.592095 13.098991 12.550700 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345823 14.520978 34 H 5.902435 4.280980 4.497671 4.102300 11.204114 35 H 7.465448 6.981753 6.606078 5.585103 11.054861 36 H 6.046763 4.896585 4.044460 2.566624 9.704412 37 H 10.040466 8.017295 8.055456 3.346257 7.734448 38 H 11.857316 9.960625 9.809589 4.102905 5.626911 39 H 13.960281 12.182548 11.890599 5.843231 3.488282 40 H 12.521948 11.278981 10.552436 4.848529 3.489133 41 H 10.100827 8.806585 8.111356 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123262 43 H 4.151317 2.778063 2.083235 5.078771 12.379493 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144348 2.695856 1.567883 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835192 5.739915 4.984261 3.819894 2.449583 18 C 6.398200 5.872313 5.301032 4.368241 2.816614 19 C 5.875094 4.962053 4.502876 3.884362 2.437483 20 C 4.942803 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502895 8.397766 6.064528 4.789423 4.902340 24 C 8.808822 8.382867 6.024528 4.833311 4.740908 25 C 10.211246 9.655282 7.301243 6.185125 5.972868 26 C 11.292288 10.882478 8.499207 7.339270 7.181648 27 C 12.584961 12.072775 9.697097 8.585154 8.355227 28 C 12.903028 12.175742 9.859100 8.844176 8.507831 29 C 11.977701 11.100382 8.854974 7.920838 7.522776 30 C 10.613764 9.797335 7.528353 6.552863 6.197601 31 C 14.299503 13.511060 11.215542 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054621 4.431530 34 H 5.195542 5.483790 4.174836 2.766742 2.218538 35 H 7.454245 6.919467 6.345261 5.377749 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268138 9.315258 7.001986 5.728584 5.882035 38 H 11.217629 11.003700 8.618404 7.404168 7.350352 39 H 13.432662 13.014002 10.621114 9.482155 9.287512 40 H 12.408051 11.373866 9.223644 8.393298 7.924345 41 H 9.942568 8.981510 6.797481 5.919170 5.502503 42 H 4.148686 2.668286 1.085139 2.174759 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083298 3.661890 2.647708 22 C 3.118579 4.179310 4.711225 4.633636 3.880059 23 C 4.785104 5.670367 6.419449 6.697109 6.157760 24 C 4.862173 5.630150 6.080298 6.236517 5.774573 25 C 6.107490 6.701705 6.966281 7.141183 6.828482 26 C 7.155356 7.721695 8.096234 8.395794 8.118497 27 C 8.360345 8.825416 9.067421 9.361576 9.174837 28 C 8.658365 9.038496 9.058592 9.245180 9.130758 29 C 7.822658 8.191391 8.070056 8.127886 8.011518 30 C 6.521204 6.990981 6.966159 7.000431 6.782486 31 C 10.017858 10.326304 10.263071 10.451491 10.406347 32 H 5.664164 6.313776 7.002073 6.630665 5.798990 33 H 5.513600 6.103213 5.986536 4.899300 3.914153 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403376 3.725547 2.718674 37 H 5.620882 6.455969 7.292202 7.671048 7.171173 38 H 7.190542 7.817527 8.373585 8.754055 8.426591 39 H 9.207528 9.664832 9.977554 10.338989 10.161638 40 H 8.326657 8.617272 8.319276 8.282093 8.232148 41 H 5.995467 6.454599 6.286858 6.171629 5.937242 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331663 7.342574 9.050861 9.478893 10.911782 33 H 5.010791 6.458562 8.787054 8.609345 9.786121 34 H 2.952529 3.073432 4.322281 4.697472 6.032268 35 H 4.929627 5.373522 6.847110 6.424922 7.131657 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207025 7.351373 43 H 3.057996 4.073608 6.035688 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074170 12.194520 12.175153 11.023475 9.775733 34 H 6.937785 8.214771 8.683273 7.987240 6.667043 35 H 8.197056 9.055451 8.979436 8.022998 7.045084 36 H 6.270534 7.329570 7.304652 6.205471 4.916333 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631803 9.740126 9.747505 8.640728 7.374737 43 H 8.487238 9.693056 9.916908 8.980127 7.666305 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073586 5.610191 6.085549 0.000000 35 H 10.098264 8.024350 6.979209 4.187780 0.000000 36 H 8.618720 6.901069 4.882459 3.961572 5.184236 37 H 6.628427 9.736955 9.759679 5.032443 7.664702 38 H 4.579120 11.772935 11.295726 6.813349 8.525174 39 H 2.673591 14.052630 13.176770 8.982348 9.940568 40 H 2.673766 13.255369 11.196544 8.610448 8.216703 41 H 4.593569 10.783058 8.885527 6.287914 6.415620 42 H 11.050027 5.198643 2.576485 4.789560 6.248638 43 H 11.272323 4.796764 3.545949 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097642 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882130 10.717030 8.887258 43 H 3.194338 6.906357 8.550959 10.577578 9.394379 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010067 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977216918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000029 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2100 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2827 2678. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000956 0.000000136 -0.000000482 2 9 0.000000703 0.000001945 -0.000000444 3 9 0.000001375 -0.000000129 0.000000659 4 8 -0.000000515 -0.000000085 -0.000000178 5 1 -0.000000397 0.000000071 -0.000000214 6 7 0.000000878 -0.000000190 0.000000462 7 7 0.000000028 -0.000000084 0.000000080 8 7 0.000000454 -0.000000464 0.000000339 9 7 -0.000000299 -0.000000205 -0.000000031 10 7 -0.000000676 -0.000000522 -0.000000007 11 6 0.000000370 0.000000067 0.000000133 12 6 0.000000890 -0.000000417 0.000000648 13 6 0.000000209 -0.000000713 0.000000380 14 6 0.000000122 0.000000083 0.000000108 15 6 0.000000530 0.000000102 0.000000042 16 6 0.000000310 0.000000875 -0.000000231 17 6 0.000000645 0.000001516 -0.000000221 18 6 0.000001339 0.000001223 0.000000133 19 6 0.000001389 0.000000690 0.000000441 20 6 0.000001151 0.000000420 0.000000387 21 6 0.000000119 -0.000000321 0.000000305 22 6 -0.000000324 -0.000000134 -0.000000184 23 6 -0.000001180 0.000000029 -0.000000523 24 6 -0.000000747 -0.000000167 -0.000000333 25 6 -0.000000720 -0.000000237 -0.000000264 26 6 -0.000001241 -0.000000116 -0.000000442 27 6 -0.000001155 -0.000000071 -0.000000473 28 6 -0.000000700 -0.000000342 -0.000000075 29 6 -0.000000265 -0.000000615 0.000000204 30 6 -0.000000204 -0.000000339 0.000000106 31 6 -0.000000564 -0.000000624 -0.000000413 32 1 0.000000180 0.000000317 -0.000000042 33 1 0.000001270 -0.000000670 0.000000825 34 1 -0.000000092 0.000000911 -0.000000417 35 1 0.000001568 0.000001567 0.000000100 36 1 0.000000381 -0.000000556 0.000000350 37 1 -0.000001566 0.000000168 -0.000000807 38 1 -0.000001595 0.000000031 -0.000000772 39 1 -0.000001556 -0.000000115 -0.000000708 40 1 0.000000198 -0.000000671 0.000000326 41 1 0.000000162 -0.000000501 0.000000263 42 1 0.000000632 -0.000000848 0.000000629 43 1 -0.000000151 -0.000001017 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 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 0.000000053 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 37 DE= -4.96D-11 DEPred=-6.93D-12 R= 7.15D+00 Trust test= 7.15D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00183 0.00282 0.00445 0.01009 Eigenvalues --- 0.01260 0.01488 0.01526 0.01548 0.01813 Eigenvalues --- 0.01851 0.01894 0.01948 0.02049 0.02101 Eigenvalues --- 0.02121 0.02170 0.02175 0.02208 0.02212 Eigenvalues --- 0.02229 0.02235 0.02243 0.02261 0.02384 Eigenvalues --- 0.02463 0.02516 0.02537 0.02598 0.02610 Eigenvalues --- 0.02882 0.03580 0.04333 0.05223 0.05392 Eigenvalues --- 0.05704 0.05828 0.06171 0.06607 0.07447 Eigenvalues --- 0.08359 0.08655 0.09192 0.10138 0.12453 Eigenvalues --- 0.13019 0.15092 0.15829 0.15893 0.15975 Eigenvalues --- 0.15999 0.16000 0.16009 0.16013 0.16166 Eigenvalues --- 0.16552 0.17723 0.19852 0.20606 0.21104 Eigenvalues --- 0.22028 0.22540 0.22930 0.22955 0.23956 Eigenvalues --- 0.24040 0.24210 0.24375 0.24425 0.24991 Eigenvalues --- 0.25103 0.25776 0.25935 0.26797 0.28325 Eigenvalues --- 0.29306 0.30161 0.30803 0.31796 0.32573 Eigenvalues --- 0.33280 0.34065 0.34397 0.35004 0.35126 Eigenvalues --- 0.35294 0.35328 0.35399 0.35416 0.35475 Eigenvalues --- 0.35527 0.35626 0.35773 0.35836 0.35978 Eigenvalues --- 0.36095 0.36742 0.36936 0.40447 0.42212 Eigenvalues --- 0.42768 0.43855 0.44218 0.46040 0.46523 Eigenvalues --- 0.46917 0.47824 0.48329 0.49404 0.50072 Eigenvalues --- 0.51007 0.51323 0.52300 0.52563 0.53466 Eigenvalues --- 0.56037 0.56567 0.57722 0.59078 0.60915 Eigenvalues --- 0.64982 0.67858 1.33534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-6.52137007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19922 0.80078 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00001 -0.00000 0.00000 -0.87104 D21 -3.02768 0.00000 0.00001 -0.00001 0.00000 -3.02768 D22 1.18540 0.00000 0.00001 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00001 -0.00001 0.00000 2.25191 D24 0.09527 0.00000 0.00001 -0.00001 0.00000 0.09527 D25 -1.97484 0.00000 0.00001 -0.00001 0.00000 -1.97483 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56370 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 -0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07981 0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 -0.00000 0.00000 -0.00000 0.00000 -0.09142 D76 3.02309 0.00000 0.00000 -0.00000 0.00000 3.02309 D77 1.24750 -0.00000 0.00000 -0.00000 0.00000 1.24750 D78 -1.92118 0.00000 0.00000 -0.00000 0.00000 -1.92118 D79 -2.68799 -0.00000 0.00000 -0.00000 0.00000 -2.68799 D80 0.42653 -0.00000 0.00000 -0.00000 0.00000 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14154 -0.00000 -0.00002 -0.00000 -0.00002 -3.14156 D86 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 D87 -0.00063 -0.00000 -0.00002 -0.00000 -0.00002 -0.00065 D88 3.14096 -0.00000 -0.00002 -0.00000 -0.00002 3.14093 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.861812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732442 5.276439 7.318765 2 9 0 -1.124402 7.878695 3.771753 3 9 0 3.833930 9.718400 3.960067 4 8 0 3.139076 5.677522 4.877583 5 1 0 3.376415 5.429724 3.957978 6 7 0 5.319165 7.406064 0.969668 7 7 0 4.495497 6.001711 2.519270 8 7 0 4.997232 7.113000 3.110249 9 7 0 2.016839 7.547586 8.471756 10 7 0 -0.447679 9.373958 15.437947 11 6 0 4.708887 6.227696 1.237364 12 6 0 5.478520 7.936205 2.169400 13 6 0 4.933968 7.260247 4.555041 14 6 0 3.530276 6.987453 5.059166 15 6 0 2.380730 8.044583 4.920324 16 6 0 1.044455 7.520393 4.566180 17 6 0 0.090679 8.348027 4.105436 18 6 0 0.283306 9.778584 4.194122 19 6 0 1.558794 10.217518 4.182696 20 6 0 2.589539 9.395962 4.384069 21 6 0 3.039322 7.615319 6.291257 22 6 0 2.290196 6.928047 7.363104 23 6 0 1.089557 5.482292 8.895305 24 6 0 1.332990 6.743728 9.357240 25 6 0 0.942551 7.293528 10.668603 26 6 0 0.246932 6.522301 11.606546 27 6 0 -0.112756 7.051939 12.832778 28 6 0 0.221314 8.374063 13.142949 29 6 0 0.915963 9.154768 12.215128 30 6 0 1.270524 8.614379 10.990999 31 6 0 -0.148932 8.927357 14.412690 32 1 0 4.414257 5.518377 0.477279 33 1 0 5.925172 8.892204 2.399024 34 1 0 0.837593 6.466768 4.694181 35 1 0 -0.579347 10.398786 4.431485 36 1 0 3.646324 8.420486 6.691197 37 1 0 0.579830 4.667493 9.386906 38 1 0 -0.019774 5.495984 11.383278 39 1 0 -0.651429 6.446396 13.552216 40 1 0 1.174708 10.179394 12.455804 41 1 0 1.808536 9.212741 10.266879 42 1 0 5.278484 8.256959 4.810773 43 1 0 5.595316 6.522917 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845849 4.923948 4.201589 0.000000 5 H 3.744467 5.127328 4.313011 0.981533 0.000000 6 N 7.596770 7.042344 4.061442 4.797129 4.075561 7 N 5.585306 6.055993 4.040711 2.739821 1.910339 8 N 5.634130 6.204698 2.977175 2.938845 2.485782 9 N 2.562885 5.662778 5.326311 4.204121 5.167976 10 N 9.352203 11.781080 12.255307 11.749457 12.726758 11 C 6.837218 6.570858 4.512613 4.002273 3.132728 12 C 6.900973 6.794809 3.014529 4.231892 3.728312 13 C 4.671555 6.140021 2.758006 2.414681 2.476544 14 C 3.356421 4.910984 2.959442 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617372 2.337399 3.602746 2.807238 3.190430 17 C 4.738726 1.344633 3.988857 4.125595 4.397078 18 C 5.668571 2.402002 3.558839 5.043932 5.341879 19 C 5.854857 3.583086 2.339856 4.857132 5.126131 20 C 5.130061 4.058372 1.353608 3.791088 4.065928 21 C 2.869507 4.873793 3.238641 2.400725 3.214755 22 C 1.743808 5.045891 4.663672 2.908990 3.875529 23 C 1.714979 6.074137 7.059232 4.514502 5.441477 24 C 2.543202 6.206817 6.650778 4.946318 5.920660 25 C 3.989234 7.223659 7.697046 6.400946 7.377665 26 C 4.705739 8.068725 9.030517 7.372726 8.335945 27 C 6.079597 9.154733 10.070320 8.703365 9.673054 28 C 6.767562 9.480276 9.959094 9.170656 10.148275 29 C 6.299400 8.779637 8.773724 8.418612 9.386709 30 C 4.984026 7.641623 7.564649 7.034946 8.002511 31 C 8.197106 10.736888 11.213664 10.596730 11.574218 32 H 7.352319 6.863047 5.486966 4.584113 3.633214 33 H 7.406524 7.253142 2.737289 4.923390 4.573322 34 H 3.017628 2.587245 4.482194 2.439953 2.839554 35 H 6.318164 2.661426 4.490231 6.026277 6.368975 36 H 3.733874 5.619298 3.029661 3.327213 4.060541 37 H 2.444696 6.689258 8.096383 5.282414 6.154278 38 H 4.431561 8.051883 9.369306 7.234318 8.165389 39 H 6.775511 9.896092 11.083040 9.497808 10.454977 40 H 7.123146 9.273180 8.914119 9.030782 9.980978 41 H 4.918500 7.250411 6.643326 6.581232 7.521415 42 H 5.267632 6.497661 2.224016 3.351869 3.512604 43 H 4.666446 6.967227 3.798649 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630653 6.149582 0.000000 10 N 15.699051 14.237249 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602785 13 C 3.608953 2.433214 1.453653 4.892122 12.323455 14 C 4.483231 2.890400 2.442540 3.774918 11.368316 15 C 4.964855 3.796133 3.315162 3.604455 10.972125 16 C 5.587585 4.290213 4.232038 4.024897 11.129128 17 C 6.169068 5.236750 5.156545 4.838961 11.391583 18 C 6.433182 5.900208 5.522791 5.126465 11.274824 19 C 5.689307 5.400393 4.755106 5.072906 11.463778 20 C 4.802987 4.316375 3.554085 4.522572 11.463568 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187285 7.247347 7.169101 2.303191 7.766230 24 C 9.310190 7.570328 7.251753 1.377650 6.860313 25 C 10.641276 8.983531 8.579145 2.458612 5.385868 26 C 11.817434 10.044894 9.751991 3.743086 4.826393 27 C 13.052378 11.344930 10.983774 4.878459 3.505831 28 C 13.233060 11.694411 11.182787 5.072181 2.591208 29 C 12.202726 10.805762 10.184517 4.219928 3.506298 30 C 10.875596 9.433805 8.845830 2.835775 4.827477 31 C 14.592096 13.098991 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345824 14.520979 34 H 5.902437 4.280978 4.497671 4.102300 11.204115 35 H 7.465454 6.981753 6.606079 5.585098 11.054855 36 H 6.046763 4.896585 4.044461 2.566625 9.704411 37 H 10.040467 8.017295 8.055456 3.346257 7.734448 38 H 11.857317 9.960626 9.809592 4.102905 5.626910 39 H 13.960282 12.182549 11.890602 5.843231 3.488282 40 H 12.521949 11.278980 10.552434 4.848529 3.489133 41 H 10.100828 8.806583 8.111352 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123262 43 H 4.151317 2.778065 2.083236 5.078772 12.379492 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144350 2.695856 1.567883 0.000000 16 C 5.116653 5.057508 3.898219 2.589665 1.478453 17 C 5.835194 5.739919 4.984261 3.819894 2.449583 18 C 6.398202 5.872318 5.301032 4.368241 2.816614 19 C 5.875095 4.962057 4.502877 3.884361 2.437482 20 C 4.942803 3.921972 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502895 8.397767 6.064528 4.789423 4.902340 24 C 8.808822 8.382868 6.024529 4.833312 4.740908 25 C 10.211246 9.655283 7.301243 6.185125 5.972868 26 C 11.292288 10.882480 8.499211 7.339270 7.181643 27 C 12.584961 12.072777 9.697100 8.585155 8.355223 28 C 12.903028 12.175743 9.859100 8.844176 8.507831 29 C 11.977701 11.100382 8.854970 7.920838 7.522780 30 C 10.613764 9.797335 7.528350 6.552862 6.197606 31 C 14.299503 13.511061 11.215542 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054622 4.431533 34 H 5.195541 5.483791 4.174836 2.766743 2.218538 35 H 7.454248 6.919472 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174989 2.208851 37 H 9.268138 9.315259 7.001986 5.728584 5.882035 38 H 11.217629 11.003703 8.618411 7.404169 7.350344 39 H 13.432661 13.014005 10.621119 9.482156 9.287505 40 H 12.408051 11.373865 9.223639 8.393297 7.924353 41 H 9.942568 8.981508 6.797473 5.919169 5.502513 42 H 4.148686 2.668286 1.085139 2.174759 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118578 4.179309 4.711222 4.633634 3.880059 23 C 4.785103 5.670365 6.419446 6.697106 6.157760 24 C 4.862172 5.630147 6.080294 6.236514 5.774572 25 C 6.107488 6.701702 6.966276 7.141180 6.828481 26 C 7.155346 7.721679 8.096217 8.395782 8.118491 27 C 8.360337 8.825403 9.067406 9.361565 9.174831 28 C 8.658365 9.038494 9.058588 9.245177 9.130758 29 C 7.822666 8.191399 8.070064 8.127892 8.011523 30 C 6.521213 6.990991 6.966169 7.000439 6.782491 31 C 10.017858 10.326302 10.263067 10.451489 10.406346 32 H 5.664163 6.313777 7.002075 6.630665 5.798990 33 H 5.513604 6.103219 5.986543 4.899306 3.914157 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725545 2.718674 37 H 5.620882 6.455968 7.292201 7.671047 7.171174 38 H 7.190524 7.817501 8.373559 8.754036 8.426581 39 H 9.207516 9.664811 9.977531 10.338973 10.161630 40 H 8.326669 8.617289 8.319293 8.282107 8.232157 41 H 5.995484 6.454621 6.286881 6.171647 5.937254 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050862 9.478892 10.911782 33 H 5.010793 6.458564 8.787055 8.609347 9.786123 34 H 2.952529 3.073432 4.322282 4.697472 6.032268 35 H 4.929625 5.373518 6.847105 6.424916 7.131650 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207025 7.351373 43 H 3.057996 4.073608 6.035689 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643860 12.776483 11.402044 33 H 11.074173 12.194523 12.175154 11.023475 9.775733 34 H 6.937777 8.214765 8.683274 7.987248 6.667052 35 H 8.197034 9.055431 8.979430 8.023006 7.045095 36 H 6.270536 7.329572 7.304652 6.205469 4.916331 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631807 9.740129 9.747505 8.640725 7.374733 43 H 8.487244 9.693062 9.916908 8.980121 7.666298 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073587 5.610190 6.085552 0.000000 35 H 10.098258 8.024352 6.979216 4.187780 0.000000 36 H 8.618720 6.901068 4.882460 3.961572 5.184233 37 H 6.628427 9.736955 9.759681 5.032445 7.664699 38 H 4.579120 11.772933 11.295730 6.813334 8.525140 39 H 2.673591 14.052629 13.176773 8.982338 9.940540 40 H 2.673766 13.255370 11.196544 8.610461 8.216723 41 H 4.593569 10.783060 8.885526 6.287929 6.415646 42 H 11.050027 5.198643 2.576485 4.789560 6.248638 43 H 11.272322 4.796764 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514087 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882137 10.717035 8.887251 43 H 3.194338 6.906356 8.550972 10.577587 9.394369 41 42 43 41 H 0.000000 42 H 6.536295 0.000000 43 H 7.010053 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977216009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2828. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3291 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2828. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3130 478. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000969 0.000000148 -0.000000516 2 9 0.000000543 0.000001907 -0.000000499 3 9 0.000001272 -0.000000137 0.000000705 4 8 -0.000000510 -0.000000092 -0.000000184 5 1 -0.000000389 0.000000065 -0.000000221 6 7 0.000000845 -0.000000182 0.000000496 7 7 0.000000053 -0.000000159 0.000000089 8 7 0.000000463 -0.000000412 0.000000388 9 7 -0.000000262 -0.000000251 -0.000000050 10 7 -0.000000645 -0.000000553 -0.000000068 11 6 0.000000397 0.000000106 0.000000094 12 6 0.000000869 -0.000000424 0.000000578 13 6 0.000000234 -0.000000702 0.000000389 14 6 0.000000085 0.000000069 0.000000103 15 6 0.000000380 0.000000214 -0.000000031 16 6 0.000000399 0.000000888 -0.000000169 17 6 0.000000856 0.000001367 -0.000000129 18 6 0.000001267 0.000001247 0.000000095 19 6 0.000001602 0.000000765 0.000000436 20 6 0.000001196 0.000000302 0.000000378 21 6 0.000000098 -0.000000291 0.000000288 22 6 -0.000000308 -0.000000133 -0.000000118 23 6 -0.000001184 0.000000012 -0.000000527 24 6 -0.000000730 -0.000000101 -0.000000324 25 6 -0.000000731 -0.000000230 -0.000000247 26 6 -0.000001189 -0.000000126 -0.000000469 27 6 -0.000001148 -0.000000229 -0.000000491 28 6 -0.000000671 -0.000000382 -0.000000165 29 6 -0.000000219 -0.000000523 0.000000079 30 6 -0.000000243 -0.000000364 0.000000058 31 6 -0.000000659 -0.000000500 -0.000000130 32 1 0.000000189 0.000000314 -0.000000026 33 1 0.000001250 -0.000000675 0.000000833 34 1 -0.000000093 0.000000977 -0.000000424 35 1 0.000001505 0.000001606 0.000000095 36 1 0.000000372 -0.000000566 0.000000357 37 1 -0.000001586 0.000000163 -0.000000805 38 1 -0.000001559 0.000000029 -0.000000748 39 1 -0.000001522 -0.000000129 -0.000000667 40 1 0.000000157 -0.000000642 0.000000327 41 1 0.000000111 -0.000000492 0.000000256 42 1 0.000000621 -0.000000863 0.000000622 43 1 -0.000000150 -0.000001022 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 38 DE= 1.86D-11 DEPred=-1.86D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00189 0.00241 0.00365 0.00979 Eigenvalues --- 0.01260 0.01481 0.01506 0.01550 0.01813 Eigenvalues --- 0.01853 0.01902 0.01945 0.02046 0.02099 Eigenvalues --- 0.02120 0.02170 0.02177 0.02209 0.02212 Eigenvalues --- 0.02233 0.02236 0.02242 0.02246 0.02368 Eigenvalues --- 0.02456 0.02502 0.02539 0.02594 0.02611 Eigenvalues --- 0.02853 0.03609 0.04404 0.05242 0.05445 Eigenvalues --- 0.05716 0.05824 0.06201 0.06636 0.07453 Eigenvalues --- 0.08357 0.08609 0.09168 0.10274 0.12585 Eigenvalues --- 0.12982 0.15032 0.15809 0.15883 0.15974 Eigenvalues --- 0.15996 0.16001 0.16005 0.16012 0.16160 Eigenvalues --- 0.16568 0.17740 0.19913 0.20528 0.21101 Eigenvalues --- 0.22023 0.22447 0.22907 0.22960 0.23949 Eigenvalues --- 0.24056 0.24218 0.24397 0.24408 0.24990 Eigenvalues --- 0.25109 0.25781 0.25943 0.26803 0.28321 Eigenvalues --- 0.29425 0.30141 0.30726 0.31870 0.32573 Eigenvalues --- 0.33275 0.34071 0.34417 0.35003 0.35116 Eigenvalues --- 0.35290 0.35330 0.35404 0.35409 0.35475 Eigenvalues --- 0.35529 0.35626 0.35773 0.35825 0.35977 Eigenvalues --- 0.36095 0.36715 0.36796 0.40465 0.42235 Eigenvalues --- 0.42768 0.43682 0.44088 0.46030 0.46547 Eigenvalues --- 0.46931 0.47925 0.48328 0.49500 0.50050 Eigenvalues --- 0.51027 0.51422 0.52222 0.52640 0.53392 Eigenvalues --- 0.56104 0.56578 0.57588 0.58972 0.60912 Eigenvalues --- 0.64976 0.67669 1.33205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-5.89370194D-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: 0.84812 0.15188 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00000 -0.87104 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97483 -0.00000 -0.00000 -0.00000 -0.00000 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 0.00000 -0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 -0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 -0.00000 0.00000 0.00000 -0.09142 D76 3.02309 0.00000 -0.00000 0.00000 0.00000 3.02310 D77 1.24750 0.00000 -0.00000 0.00000 0.00000 1.24750 D78 -1.92118 0.00000 -0.00000 0.00000 0.00000 -1.92117 D79 -2.68799 0.00000 -0.00000 0.00000 0.00000 -2.68798 D80 0.42653 0.00000 -0.00000 0.00000 0.00000 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D86 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 D87 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D88 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14094 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-9.685788D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732447 5.276437 7.318766 2 9 0 -1.124401 7.878700 3.771759 3 9 0 3.833933 9.718399 3.960069 4 8 0 3.139076 5.677522 4.877583 5 1 0 3.376414 5.429724 3.957978 6 7 0 5.319160 7.406064 0.969666 7 7 0 4.495495 6.001710 2.519269 8 7 0 4.997231 7.112999 3.110247 9 7 0 2.016841 7.547586 8.471756 10 7 0 -0.447686 9.373959 15.437944 11 6 0 4.708882 6.227696 1.237362 12 6 0 5.478517 7.936204 2.169397 13 6 0 4.933969 7.260245 4.555040 14 6 0 3.530277 6.987452 5.059166 15 6 0 2.380732 8.044584 4.920325 16 6 0 1.044456 7.520395 4.566183 17 6 0 0.090680 8.348031 4.105440 18 6 0 0.283309 9.778587 4.194126 19 6 0 1.558797 10.217520 4.182699 20 6 0 2.589541 9.395963 4.384071 21 6 0 3.039324 7.615319 6.291258 22 6 0 2.290200 6.928047 7.363105 23 6 0 1.089561 5.482290 8.895306 24 6 0 1.332992 6.743727 9.357240 25 6 0 0.942552 7.293528 10.668602 26 6 0 0.246935 6.522299 11.606546 27 6 0 -0.112754 7.051937 12.832779 28 6 0 0.221310 8.374063 13.142947 29 6 0 0.915956 9.154770 12.215125 30 6 0 1.270519 8.614381 10.990996 31 6 0 -0.148938 8.927358 14.412687 32 1 0 4.414251 5.518377 0.477277 33 1 0 5.925169 8.892203 2.399021 34 1 0 0.837593 6.466770 4.694184 35 1 0 -0.579343 10.398790 4.431490 36 1 0 3.646328 8.420484 6.691198 37 1 0 0.579834 4.667491 9.386907 38 1 0 -0.019767 5.495981 11.383280 39 1 0 -0.651424 6.446393 13.552217 40 1 0 1.174697 10.179397 12.455799 41 1 0 1.808529 9.212744 10.266875 42 1 0 5.278487 8.256957 4.810771 43 1 0 5.595317 6.522915 5.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313012 0.981533 0.000000 6 N 7.596769 7.042343 4.061441 4.797129 4.075560 7 N 5.585305 6.055994 4.040712 2.739821 1.910339 8 N 5.634128 6.204698 2.977175 2.938845 2.485782 9 N 2.562885 5.662775 5.326310 4.204121 5.167976 10 N 9.352203 11.781070 12.255305 11.749457 12.726757 11 C 6.837217 6.570858 4.512613 4.002273 3.132727 12 C 6.900971 6.794807 3.014529 4.231891 3.728311 13 C 4.671554 6.140021 2.758005 2.414681 2.476544 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602746 2.807238 3.190430 17 C 4.738728 1.344633 3.988858 4.125595 4.397079 18 C 5.668574 2.402002 3.558839 5.043932 5.341880 19 C 5.854859 3.583086 2.339856 4.857132 5.126131 20 C 5.130062 4.058372 1.353608 3.791087 4.065929 21 C 2.869507 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663672 2.908990 3.875529 23 C 1.714979 6.074137 7.059232 4.514501 5.441476 24 C 2.543202 6.206814 6.650777 4.946318 5.920660 25 C 3.989234 7.223653 7.697045 6.400945 7.377664 26 C 4.705739 8.068723 9.030517 7.372725 8.335944 27 C 6.079597 9.154728 10.070320 8.703364 9.673053 28 C 6.767562 9.480268 9.959093 9.170656 10.148274 29 C 6.299400 8.779627 8.773723 8.418612 9.386709 30 C 4.984026 7.641614 7.564647 7.034946 8.002511 31 C 8.197106 10.736879 11.213663 10.596730 11.574217 32 H 7.352318 6.863046 5.486966 4.584113 3.633214 33 H 7.406522 7.253140 2.737287 4.923389 4.573321 34 H 3.017630 2.587245 4.482195 2.439953 2.839555 35 H 6.318167 2.661426 4.490231 6.026277 6.368975 36 H 3.733874 5.619298 3.029661 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282413 6.154277 38 H 4.431560 8.051884 9.369306 7.234317 8.165388 39 H 6.775511 9.896089 11.083040 9.497807 10.454976 40 H 7.123146 9.273167 8.914117 9.030782 9.980978 41 H 4.918500 7.250399 6.643324 6.581232 7.521415 42 H 5.267630 6.497661 2.224015 3.351869 3.512604 43 H 4.666444 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630653 6.149583 0.000000 10 N 15.699051 14.237249 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892123 12.323457 14 C 4.483230 2.890400 2.442540 3.774918 11.368317 15 C 4.964854 3.796133 3.315162 3.604454 10.972123 16 C 5.587584 4.290213 4.232038 4.024895 11.129123 17 C 6.169067 5.236750 5.156544 4.838959 11.391576 18 C 6.433180 5.900209 5.522790 5.126463 11.274817 19 C 5.689305 5.400393 4.755105 5.072905 11.463773 20 C 4.802986 4.316375 3.554085 4.522572 11.463566 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402238 5.044702 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983531 8.579146 2.458612 5.385868 26 C 11.817434 10.044894 9.751991 3.743086 4.826393 27 C 13.052377 11.344929 10.983774 4.878459 3.505831 28 C 13.233060 11.694411 11.182789 5.072181 2.591208 29 C 12.202726 10.805763 10.184519 4.219928 3.506298 30 C 10.875596 9.433806 8.845831 2.835775 4.827477 31 C 14.592096 13.098991 12.550701 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345824 14.520981 34 H 5.902436 4.280979 4.497672 4.102297 11.204109 35 H 7.465452 6.981754 6.606079 5.585096 11.054847 36 H 6.046763 4.896585 4.044461 2.566626 9.704413 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809592 4.102905 5.626910 39 H 13.960281 12.182548 11.890602 5.843231 3.488282 40 H 12.521949 11.278981 10.552436 4.848529 3.489133 41 H 10.100828 8.806584 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123265 43 H 4.151317 2.778064 2.083235 5.078773 12.379496 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144349 2.695856 1.567883 0.000000 16 C 5.116653 5.057507 3.898219 2.589665 1.478453 17 C 5.835193 5.739918 4.984261 3.819894 2.449582 18 C 6.398201 5.872316 5.301032 4.368241 2.816614 19 C 5.875095 4.962055 4.502876 3.884361 2.437482 20 C 4.942802 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871059 2.617146 2.687383 23 C 8.502894 8.397766 6.064528 4.789423 4.902340 24 C 8.808822 8.382867 6.024529 4.833311 4.740907 25 C 10.211245 9.655284 7.301244 6.185125 5.972867 26 C 11.292287 10.882480 8.499211 7.339270 7.181643 27 C 12.584960 12.072777 9.697101 8.585155 8.355222 28 C 12.903028 12.175744 9.859102 8.844176 8.507829 29 C 11.977701 11.100383 8.854973 7.920838 7.522777 30 C 10.613764 9.797335 7.528352 6.552863 6.197604 31 C 14.299503 13.511062 11.215544 10.236611 9.863237 32 H 1.080588 3.137168 4.464567 4.892167 5.500691 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195541 5.483791 4.174836 2.766743 2.218538 35 H 7.454247 6.919470 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174989 2.208851 37 H 9.268137 9.315258 7.001986 5.728584 5.882036 38 H 11.217628 11.003702 8.618410 7.404169 7.350344 39 H 13.432661 13.014005 10.621119 9.482156 9.287505 40 H 12.408051 11.373867 9.223642 8.393298 7.924350 41 H 9.942568 8.981510 6.797477 5.919169 5.502509 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118578 4.179308 4.711223 4.633634 3.880059 23 C 4.785103 5.670365 6.419447 6.697107 6.157760 24 C 4.862170 5.630144 6.080292 6.236513 5.774572 25 C 6.107485 6.701698 6.966273 7.141178 6.828480 26 C 7.155345 7.721677 8.096216 8.395782 8.118491 27 C 8.360335 8.825399 9.067403 9.361564 9.174831 28 C 8.658360 9.038488 9.058582 9.245174 9.130756 29 C 7.822660 8.191391 8.070056 8.127887 8.011521 30 C 6.521207 6.990983 6.966161 7.000434 6.782489 31 C 10.017853 10.326295 10.263060 10.451485 10.406344 32 H 5.664163 6.313777 7.002074 6.630665 5.798989 33 H 5.513602 6.103217 5.986540 4.899304 3.914155 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725545 2.718674 37 H 5.620882 6.455969 7.292202 7.671048 7.171174 38 H 7.190525 7.817502 8.373560 8.754037 8.426582 39 H 9.207514 9.664809 9.977530 10.338972 10.161630 40 H 8.326662 8.617279 8.319283 8.282099 8.232154 41 H 5.995477 6.454612 6.286872 6.171640 5.937250 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010792 6.458563 8.787054 8.609347 9.786123 34 H 2.952529 3.073431 4.322281 4.697469 6.032265 35 H 4.929625 5.373519 6.847107 6.424915 7.131647 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035688 6.087513 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776482 11.402043 33 H 11.074173 12.194523 12.175155 11.023477 9.775735 34 H 6.937774 8.214761 8.683269 7.987242 6.667046 35 H 8.197033 9.055428 8.979423 8.022997 7.045086 36 H 6.270537 7.329573 7.304654 6.205471 4.916333 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631808 9.740131 9.747507 8.640729 7.374737 43 H 8.487245 9.693063 9.916912 8.980125 7.666303 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073581 5.610190 6.085551 0.000000 35 H 10.098250 8.024352 6.979213 4.187780 0.000000 36 H 8.618722 6.901068 4.882460 3.961572 5.184233 37 H 6.628427 9.736953 9.759680 5.032444 7.664701 38 H 4.579120 11.772932 11.295729 6.813333 8.525143 39 H 2.673591 14.052628 13.176773 8.982335 9.940539 40 H 2.673766 13.255369 11.196546 8.610454 8.216711 41 H 4.593569 10.783059 8.885527 6.287923 6.415634 42 H 11.050030 5.198643 2.576485 4.789561 6.248638 43 H 11.272326 4.796764 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097639 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882137 10.717036 8.887256 43 H 3.194338 6.906355 8.550971 10.577588 9.394375 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010059 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978516004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1732. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 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 -0.000000984 0.000000121 -0.000000527 2 9 0.000000501 0.000001892 -0.000000517 3 9 0.000001187 -0.000000164 0.000000706 4 8 -0.000000482 -0.000000078 -0.000000171 5 1 -0.000000392 0.000000064 -0.000000237 6 7 0.000000872 -0.000000208 0.000000517 7 7 0.000000039 -0.000000132 0.000000086 8 7 0.000000445 -0.000000402 0.000000372 9 7 -0.000000264 -0.000000268 -0.000000049 10 7 -0.000000626 -0.000000558 -0.000000055 11 6 0.000000395 0.000000088 0.000000080 12 6 0.000000871 -0.000000414 0.000000595 13 6 0.000000237 -0.000000703 0.000000382 14 6 0.000000073 0.000000046 0.000000084 15 6 0.000000354 0.000000264 -0.000000014 16 6 0.000000419 0.000000893 -0.000000153 17 6 0.000000893 0.000001297 -0.000000116 18 6 0.000001250 0.000001283 0.000000060 19 6 0.000001619 0.000000769 0.000000394 20 6 0.000001306 0.000000298 0.000000465 21 6 0.000000120 -0.000000284 0.000000257 22 6 -0.000000367 -0.000000101 -0.000000119 23 6 -0.000001208 0.000000031 -0.000000552 24 6 -0.000000694 -0.000000089 -0.000000308 25 6 -0.000000728 -0.000000226 -0.000000252 26 6 -0.000001223 -0.000000118 -0.000000481 27 6 -0.000001166 -0.000000193 -0.000000493 28 6 -0.000000672 -0.000000377 -0.000000149 29 6 -0.000000206 -0.000000545 0.000000109 30 6 -0.000000216 -0.000000374 0.000000073 31 6 -0.000000659 -0.000000509 -0.000000167 32 1 0.000000201 0.000000304 -0.000000025 33 1 0.000001252 -0.000000668 0.000000839 34 1 -0.000000097 0.000000993 -0.000000435 35 1 0.000001488 0.000001611 0.000000107 36 1 0.000000374 -0.000000571 0.000000364 37 1 -0.000001581 0.000000162 -0.000000803 38 1 -0.000001582 0.000000039 -0.000000759 39 1 -0.000001539 -0.000000123 -0.000000676 40 1 0.000000184 -0.000000656 0.000000338 41 1 0.000000131 -0.000000501 0.000000261 42 1 0.000000613 -0.000000870 0.000000621 43 1 -0.000000139 -0.000001024 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 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 0.000000158 RMS 0.000000040 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 39 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00177 0.00287 0.00427 0.01002 Eigenvalues --- 0.01239 0.01483 0.01525 0.01539 0.01814 Eigenvalues --- 0.01854 0.01903 0.01941 0.02046 0.02100 Eigenvalues --- 0.02120 0.02170 0.02176 0.02209 0.02212 Eigenvalues --- 0.02231 0.02236 0.02243 0.02248 0.02376 Eigenvalues --- 0.02460 0.02503 0.02541 0.02597 0.02613 Eigenvalues --- 0.02853 0.03594 0.04351 0.05274 0.05421 Eigenvalues --- 0.05715 0.05831 0.06227 0.06610 0.07464 Eigenvalues --- 0.08332 0.08615 0.09182 0.10165 0.12488 Eigenvalues --- 0.13044 0.14991 0.15832 0.15895 0.15974 Eigenvalues --- 0.16000 0.16001 0.16008 0.16013 0.16157 Eigenvalues --- 0.16555 0.17721 0.19946 0.20603 0.21108 Eigenvalues --- 0.22031 0.22562 0.22882 0.22956 0.23957 Eigenvalues --- 0.24052 0.24235 0.24386 0.24430 0.24991 Eigenvalues --- 0.25110 0.25788 0.25930 0.26852 0.28279 Eigenvalues --- 0.29338 0.30141 0.30788 0.31794 0.32596 Eigenvalues --- 0.33290 0.34047 0.34398 0.35007 0.35117 Eigenvalues --- 0.35281 0.35328 0.35402 0.35416 0.35476 Eigenvalues --- 0.35533 0.35626 0.35777 0.35825 0.35977 Eigenvalues --- 0.36104 0.36678 0.36782 0.40451 0.42233 Eigenvalues --- 0.42766 0.43922 0.44224 0.46033 0.46526 Eigenvalues --- 0.46918 0.47830 0.48316 0.49442 0.50085 Eigenvalues --- 0.51024 0.51373 0.52336 0.52697 0.53455 Eigenvalues --- 0.56131 0.56614 0.57641 0.58956 0.60984 Eigenvalues --- 0.64970 0.67618 1.33898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.55478658D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24324 0.75676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97483 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32128 0.00000 -0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00000 -0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00001 1.24749 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00000 -2.68799 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D86 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D87 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D88 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14093 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.364380D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732437 5.276442 7.318763 2 9 0 -1.124401 7.878694 3.771745 3 9 0 3.833930 9.718401 3.960069 4 8 0 3.139075 5.677523 4.877585 5 1 0 3.376416 5.429724 3.957980 6 7 0 5.319165 7.406063 0.969670 7 7 0 4.495502 6.001708 2.519274 8 7 0 4.997233 7.113000 3.110251 9 7 0 2.016837 7.547588 8.471756 10 7 0 -0.447670 9.373953 15.437953 11 6 0 4.708891 6.227693 1.237367 12 6 0 5.478519 7.936205 2.169401 13 6 0 4.933967 7.260248 4.555043 14 6 0 3.530274 6.987455 5.059167 15 6 0 2.380728 8.044584 4.920322 16 6 0 1.044454 7.520393 4.566176 17 6 0 0.090679 8.348027 4.105430 18 6 0 0.283306 9.778584 4.194114 19 6 0 1.558793 10.217519 4.182691 20 6 0 2.589538 9.395963 4.384067 21 6 0 3.039318 7.615322 6.291256 22 6 0 2.290193 6.928050 7.363103 23 6 0 1.089553 5.482294 8.895303 24 6 0 1.332987 6.743729 9.357239 25 6 0 0.942550 7.293529 10.668603 26 6 0 0.246932 6.522301 11.606546 27 6 0 -0.112753 7.051937 12.832780 28 6 0 0.221317 8.374061 13.142951 29 6 0 0.915966 9.154767 12.215130 30 6 0 1.270524 8.614379 10.991000 31 6 0 -0.148926 8.927354 14.412694 32 1 0 4.414264 5.518372 0.477283 33 1 0 5.925167 8.892206 2.399025 34 1 0 0.837593 6.466768 4.694178 35 1 0 -0.579348 10.398786 4.431474 36 1 0 3.646320 8.420489 6.691197 37 1 0 0.579825 4.667495 9.386904 38 1 0 -0.019775 5.495984 11.383278 39 1 0 -0.651425 6.446394 13.552219 40 1 0 1.174711 10.179393 12.455807 41 1 0 1.808535 9.212742 10.266880 42 1 0 5.278483 8.256960 4.810774 43 1 0 5.595315 6.522919 5.016549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313012 0.981533 0.000000 6 N 7.596768 7.042339 4.061443 4.797128 4.075560 7 N 5.585306 6.055995 4.040714 2.739821 1.910339 8 N 5.634129 6.204697 2.977176 2.938845 2.485782 9 N 2.562885 5.662783 5.326310 4.204120 5.167976 10 N 9.352203 11.781094 12.255307 11.749456 12.726757 11 C 6.837217 6.570857 4.512616 4.002273 3.132727 12 C 6.900971 6.794804 3.014529 4.231890 3.728311 13 C 4.671555 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958883 16 C 3.617371 2.337399 3.602746 2.807237 3.190430 17 C 4.738725 1.344633 3.988858 4.125595 4.397079 18 C 5.668571 2.402002 3.558839 5.043932 5.341880 19 C 5.854856 3.583086 2.339856 4.857132 5.126132 20 C 5.130060 4.058372 1.353608 3.791087 4.065929 21 C 2.869507 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045893 4.663671 2.908990 3.875529 23 C 1.714979 6.074140 7.059231 4.514501 5.441476 24 C 2.543202 6.206823 6.650777 4.946317 5.920660 25 C 3.989234 7.223667 7.697046 6.400945 7.377664 26 C 4.705738 8.068734 9.030517 7.372725 8.335944 27 C 6.079597 9.154743 10.070320 8.703364 9.673053 28 C 6.767562 9.480288 9.959094 9.170655 10.148274 29 C 6.299400 8.779648 8.773724 8.418611 9.386708 30 C 4.984026 7.641633 7.564649 7.034945 8.002511 31 C 8.197106 10.736901 11.213664 10.596729 11.574217 32 H 7.352318 6.863047 5.486970 4.584113 3.633214 33 H 7.406522 7.253136 2.737285 4.923388 4.573320 34 H 3.017627 2.587245 4.482195 2.439952 2.839555 35 H 6.318164 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619299 3.029659 3.327213 4.060541 37 H 2.444696 6.689260 8.096381 5.282413 6.154277 38 H 4.431560 8.051891 9.369305 7.234317 8.165387 39 H 6.775511 9.896103 11.083040 9.497806 10.454976 40 H 7.123146 9.273191 8.914120 9.030781 9.980978 41 H 4.918500 7.250419 6.643326 6.581231 7.521415 42 H 5.267632 6.497661 2.224015 3.351869 3.512604 43 H 4.666446 6.967226 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699050 14.237249 13.664959 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892121 12.323453 14 C 4.483230 2.890401 2.442540 3.774918 11.368316 15 C 4.964853 3.796135 3.315162 3.604456 10.972129 16 C 5.587582 4.290215 4.232038 4.024900 11.129135 17 C 6.169064 5.236752 5.156544 4.838966 11.391594 18 C 6.433178 5.900210 5.522790 5.126470 11.274837 19 C 5.689304 5.400396 4.755106 5.072910 11.463787 20 C 4.802986 4.316378 3.554085 4.522574 11.463573 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251753 1.377650 6.860313 25 C 10.641274 8.983531 8.579145 2.458612 5.385868 26 C 11.817433 10.044894 9.751990 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694411 11.182787 5.072181 2.591208 29 C 12.202726 10.805762 10.184517 4.219928 3.506298 30 C 10.875596 9.433805 8.845830 2.835775 4.827477 31 C 14.592095 13.098991 12.550699 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196467 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902434 4.280980 4.497671 4.102302 11.204121 35 H 7.465450 6.981756 6.606079 5.585104 11.054872 36 H 6.046763 4.896586 4.044461 2.566624 9.704411 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809591 4.102905 5.626911 39 H 13.960281 12.182548 11.890600 5.843231 3.488282 40 H 12.521949 11.278980 10.552433 4.848529 3.489132 41 H 10.100828 8.806584 8.111352 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123260 43 H 4.151317 2.778063 2.083235 5.078770 12.379487 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144347 2.695856 1.567883 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835193 5.739915 4.984261 3.819894 2.449582 18 C 6.398202 5.872313 5.301032 4.368240 2.816614 19 C 5.875096 4.962053 4.502877 3.884361 2.437483 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024528 4.833311 4.740909 25 C 10.211246 9.655282 7.301242 6.185125 5.972870 26 C 11.292287 10.882478 8.499209 7.339270 7.181646 27 C 12.584961 12.072775 9.697098 8.585154 8.355226 28 C 12.903029 12.175742 9.859098 8.844176 8.507834 29 C 11.977701 11.100381 8.854969 7.920837 7.522783 30 C 10.613764 9.797334 7.528348 6.552862 6.197609 31 C 14.299503 13.511059 11.215539 10.236610 9.863243 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431529 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454248 6.919467 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003701 8.618409 7.404169 7.350346 39 H 13.432661 13.014003 10.621117 9.482156 9.287508 40 H 12.408052 11.373865 9.223637 8.393297 7.924356 41 H 9.942569 8.981508 6.797472 5.919169 5.502515 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083297 3.661889 2.647708 22 C 3.118579 4.179310 4.711224 4.633635 3.880059 23 C 4.785105 5.670367 6.419449 6.697108 6.157760 24 C 4.862175 5.630151 6.080299 6.236517 5.774574 25 C 6.107493 6.701708 6.966283 7.141185 6.828484 26 C 7.155351 7.721686 8.096225 8.395787 8.118494 27 C 8.360343 8.825411 9.067415 9.361572 9.174835 28 C 8.658370 9.038503 9.058599 9.245185 9.130762 29 C 7.822671 8.191408 8.070075 8.127900 8.011528 30 C 6.521218 6.990998 6.966178 7.000445 6.782495 31 C 10.017865 10.326312 10.263079 10.451497 10.406351 32 H 5.664164 6.313778 7.002076 6.630667 5.798992 33 H 5.513599 6.103212 5.986536 4.899300 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403375 3.725545 2.718674 37 H 5.620883 6.455970 7.292203 7.671048 7.171174 38 H 7.190528 7.817507 8.373565 8.754040 8.426583 39 H 9.207521 9.664820 9.977541 10.338980 10.161634 40 H 8.326676 8.617298 8.319304 8.282115 8.232162 41 H 5.995489 6.454628 6.286890 6.171653 5.937257 42 H 4.304574 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010791 6.458562 8.787053 8.609345 9.786121 34 H 2.952529 3.073433 4.322283 4.697474 6.032272 35 H 4.929626 5.373521 6.847109 6.424922 7.131660 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207025 7.351372 43 H 3.057996 4.073607 6.035687 6.087510 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643860 12.776484 11.402045 33 H 11.074171 12.194521 12.175153 11.023474 9.775732 34 H 6.937781 8.214769 8.683279 7.987253 6.667056 35 H 8.197045 9.055444 8.979444 8.023020 7.045106 36 H 6.270536 7.329571 7.304652 6.205469 4.916331 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631806 9.740128 9.747503 8.640724 7.374732 43 H 8.487241 9.693058 9.916904 8.980117 7.666295 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073592 5.610191 6.085548 0.000000 35 H 10.098274 8.024353 6.979209 4.187780 0.000000 36 H 8.618719 6.901069 4.882459 3.961572 5.184234 37 H 6.628427 9.736954 9.759679 5.032446 7.664703 38 H 4.579120 11.772932 11.295728 6.813337 8.525149 39 H 2.673591 14.052629 13.176771 8.982342 9.940553 40 H 2.673766 13.255371 11.196542 8.610466 8.216738 41 H 4.593569 10.783061 8.885524 6.287933 6.415656 42 H 11.050026 5.198643 2.576485 4.789561 6.248638 43 H 11.272318 4.796763 3.545950 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514087 6.336645 4.950902 4.297927 0.000000 41 H 4.097636 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882136 10.717034 8.887250 43 H 3.194338 6.906355 8.550968 10.577583 9.394365 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010051 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201958 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976299087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3035 2891. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000980 0.000000086 -0.000000488 2 9 0.000000654 0.000001935 -0.000000443 3 9 0.000001356 -0.000000129 0.000000650 4 8 -0.000000474 -0.000000063 -0.000000210 5 1 -0.000000402 0.000000071 -0.000000214 6 7 0.000000858 -0.000000160 0.000000459 7 7 0.000000044 -0.000000102 0.000000069 8 7 0.000000434 -0.000000440 0.000000346 9 7 -0.000000308 -0.000000228 -0.000000009 10 7 -0.000000657 -0.000000571 -0.000000135 11 6 0.000000337 0.000000057 0.000000145 12 6 0.000000926 -0.000000434 0.000000635 13 6 0.000000251 -0.000000693 0.000000382 14 6 0.000000074 -0.000000069 0.000000080 15 6 0.000000541 0.000000193 0.000000085 16 6 0.000000313 0.000000884 -0.000000218 17 6 0.000000706 0.000001462 -0.000000218 18 6 0.000001324 0.000001238 0.000000136 19 6 0.000001399 0.000000766 0.000000410 20 6 0.000001172 0.000000358 0.000000421 21 6 0.000000126 -0.000000278 0.000000222 22 6 -0.000000334 -0.000000132 -0.000000133 23 6 -0.000001151 0.000000059 -0.000000544 24 6 -0.000000735 -0.000000136 -0.000000305 25 6 -0.000000713 -0.000000231 -0.000000246 26 6 -0.000001158 -0.000000121 -0.000000505 27 6 -0.000001166 -0.000000264 -0.000000496 28 6 -0.000000680 -0.000000402 -0.000000203 29 6 -0.000000206 -0.000000476 0.000000050 30 6 -0.000000242 -0.000000415 0.000000042 31 6 -0.000000675 -0.000000440 0.000000017 32 1 0.000000180 0.000000314 -0.000000037 33 1 0.000001260 -0.000000664 0.000000842 34 1 -0.000000098 0.000000928 -0.000000417 35 1 0.000001561 0.000001560 0.000000100 36 1 0.000000380 -0.000000547 0.000000379 37 1 -0.000001575 0.000000176 -0.000000815 38 1 -0.000001553 0.000000036 -0.000000739 39 1 -0.000001528 -0.000000124 -0.000000657 40 1 0.000000146 -0.000000637 0.000000333 41 1 0.000000113 -0.000000489 0.000000256 42 1 0.000000618 -0.000000856 0.000000624 43 1 -0.000000139 -0.000001024 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000034 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 40 DE= 0.00D+00 DEPred=-4.36D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00180 0.00235 0.00363 0.00982 Eigenvalues --- 0.01248 0.01477 0.01503 0.01546 0.01814 Eigenvalues --- 0.01851 0.01895 0.01955 0.02045 0.02101 Eigenvalues --- 0.02121 0.02170 0.02176 0.02209 0.02212 Eigenvalues --- 0.02232 0.02238 0.02242 0.02255 0.02375 Eigenvalues --- 0.02455 0.02525 0.02540 0.02600 0.02612 Eigenvalues --- 0.02875 0.03621 0.04454 0.05288 0.05447 Eigenvalues --- 0.05717 0.05830 0.06265 0.06653 0.07470 Eigenvalues --- 0.08310 0.08605 0.09157 0.10197 0.12541 Eigenvalues --- 0.12970 0.15024 0.15819 0.15888 0.15977 Eigenvalues --- 0.15991 0.16001 0.16005 0.16013 0.16154 Eigenvalues --- 0.16572 0.17736 0.19981 0.20580 0.21094 Eigenvalues --- 0.22030 0.22516 0.22907 0.22961 0.23952 Eigenvalues --- 0.24098 0.24230 0.24397 0.24427 0.24993 Eigenvalues --- 0.25120 0.25789 0.25936 0.26858 0.28309 Eigenvalues --- 0.29325 0.30168 0.30796 0.31841 0.32552 Eigenvalues --- 0.33282 0.34051 0.34413 0.35008 0.35113 Eigenvalues --- 0.35294 0.35332 0.35404 0.35412 0.35475 Eigenvalues --- 0.35535 0.35627 0.35779 0.35831 0.35977 Eigenvalues --- 0.36101 0.36581 0.36779 0.40478 0.42242 Eigenvalues --- 0.42766 0.43705 0.44111 0.46029 0.46526 Eigenvalues --- 0.46921 0.47864 0.48320 0.49451 0.50096 Eigenvalues --- 0.51053 0.51416 0.52301 0.52733 0.53443 Eigenvalues --- 0.56137 0.56594 0.57450 0.58881 0.61023 Eigenvalues --- 0.64969 0.67572 1.32686 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.08404092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64349 0.35651 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 0.00000 0.00001 0.00001 0.09528 D25 -1.97484 -0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76663 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02310 D77 1.24749 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68798 D80 0.42652 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D86 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00002 D87 -0.00065 0.00000 0.00000 -0.00001 -0.00000 -0.00065 D88 3.14093 0.00000 0.00000 -0.00000 -0.00000 3.14093 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.243336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732464 5.276431 7.318772 2 9 0 -1.124405 7.878703 3.771782 3 9 0 3.833932 9.718397 3.960062 4 8 0 3.139078 5.677520 4.877581 5 1 0 3.376412 5.429724 3.957974 6 7 0 5.319157 7.406065 0.969660 7 7 0 4.495486 6.001714 2.519262 8 7 0 4.997229 7.112999 3.110241 9 7 0 2.016846 7.547584 8.471756 10 7 0 -0.447707 9.373967 15.437932 11 6 0 4.708874 6.227700 1.237356 12 6 0 5.478519 7.936202 2.169392 13 6 0 4.933970 7.260243 4.555034 14 6 0 3.530280 6.987451 5.059165 15 6 0 2.380736 8.044582 4.920328 16 6 0 1.044457 7.520395 4.566192 17 6 0 0.090679 8.348032 4.105457 18 6 0 0.283310 9.778589 4.194145 19 6 0 1.558798 10.217520 4.182710 20 6 0 2.589543 9.395961 4.384074 21 6 0 3.039332 7.615316 6.291258 22 6 0 2.290209 6.928043 7.363107 23 6 0 1.089575 5.482285 8.895310 24 6 0 1.332999 6.743725 9.357241 25 6 0 0.942553 7.293528 10.668601 26 6 0 0.246932 6.522300 11.606542 27 6 0 -0.112763 7.051941 12.832772 28 6 0 0.221300 8.374067 13.142940 29 6 0 0.915952 9.154772 12.215120 30 6 0 1.270521 8.614380 10.990995 31 6 0 -0.148954 8.927364 14.412678 32 1 0 4.414238 5.518383 0.477270 33 1 0 5.925177 8.892199 2.399017 34 1 0 0.837595 6.466770 4.694192 35 1 0 -0.579340 10.398792 4.431516 36 1 0 3.646337 8.420480 6.691198 37 1 0 0.579851 4.667485 9.386912 38 1 0 -0.019771 5.495983 11.383276 39 1 0 -0.651438 6.446398 13.552209 40 1 0 1.174693 10.179399 12.455795 41 1 0 1.808534 9.212742 10.266875 42 1 0 5.278489 8.256955 4.810766 43 1 0 5.595319 6.522913 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952155 5.291977 0.000000 4 O 2.845847 4.923950 4.201588 0.000000 5 H 3.744466 5.127330 4.313009 0.981533 0.000000 6 N 7.596771 7.042355 4.061438 4.797130 4.075562 7 N 5.585304 6.055994 4.040704 2.739820 1.910338 8 N 5.634128 6.204702 2.977171 2.938845 2.485782 9 N 2.562885 5.662761 5.326313 4.204122 5.167976 10 N 9.352203 11.781036 12.255308 11.749458 12.726758 11 C 6.837217 6.570865 4.512606 4.002274 3.132728 12 C 6.900973 6.794819 3.014529 4.231893 3.728313 13 C 4.671552 6.140023 2.758006 2.414682 2.476544 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958882 16 C 3.617378 2.337399 3.602745 2.807238 3.190430 17 C 4.738732 1.344633 3.988857 4.125596 4.397080 18 C 5.668577 2.402003 3.558839 5.043933 5.341880 19 C 5.854861 3.583086 2.339856 4.857131 5.126130 20 C 5.130065 4.058372 1.353607 3.791087 4.065927 21 C 2.869507 4.873791 3.238644 2.400726 3.214755 22 C 1.743808 5.045885 4.663675 2.908990 3.875529 23 C 1.714979 6.074131 7.059235 4.514501 5.441477 24 C 2.543202 6.206800 6.650780 4.946318 5.920660 25 C 3.989234 7.223632 7.697048 6.400946 7.377665 26 C 4.705738 8.068697 9.030519 7.372726 8.335944 27 C 6.079597 9.154699 10.070322 8.703365 9.673054 28 C 6.767562 9.480238 9.959095 9.170657 10.148275 29 C 6.299400 8.779600 8.773726 8.418613 9.386709 30 C 4.984026 7.641592 7.564651 7.034947 8.002512 31 C 8.197106 10.736846 11.213665 10.596731 11.574218 32 H 7.352319 6.863052 5.486958 4.584113 3.633214 33 H 7.406524 7.253155 2.737293 4.923391 4.573323 34 H 3.017634 2.587245 4.482193 2.439953 2.839555 35 H 6.318169 2.661427 4.490231 6.026277 6.368976 36 H 3.733873 5.619296 3.029667 3.327213 4.060541 37 H 2.444696 6.689253 8.096385 5.282413 6.154277 38 H 4.431560 8.051859 9.369307 7.234318 8.165388 39 H 6.775511 9.896058 11.083041 9.497808 10.454977 40 H 7.123146 9.273141 8.914121 9.030783 9.980979 41 H 4.918500 7.250381 6.643329 6.581233 7.521416 42 H 5.267628 6.497662 2.224017 3.351869 3.512604 43 H 4.666440 6.967228 3.798650 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630653 6.149584 0.000000 10 N 15.699053 14.237250 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200972 14.602790 13 C 3.608953 2.433214 1.453653 4.892125 12.323463 14 C 4.483232 2.890399 2.442540 3.774919 11.368318 15 C 4.964857 3.796130 3.315162 3.604450 10.972116 16 C 5.587591 4.290211 4.232040 4.024887 11.129107 17 C 6.169077 5.236750 5.156548 4.838946 11.391549 18 C 6.433190 5.900208 5.522793 5.126450 11.274788 19 C 5.689312 5.400390 4.755107 5.072896 11.463754 20 C 4.802989 4.316371 3.554084 4.522569 11.463558 21 C 5.793169 4.353395 3.768892 2.409281 9.945548 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187286 7.247345 7.169100 2.303191 7.766230 24 C 9.310192 7.570327 7.251754 1.377650 6.860313 25 C 10.641277 8.983531 8.579148 2.458612 5.385868 26 C 11.817436 10.044894 9.751993 3.743086 4.826393 27 C 13.052379 11.344929 10.983777 4.878459 3.505831 28 C 13.233062 11.694411 11.182791 5.072181 2.591208 29 C 12.202728 10.805762 10.184521 4.219928 3.506298 30 C 10.875598 9.433805 8.845833 2.835775 4.827477 31 C 14.592098 13.098992 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345829 14.520987 34 H 5.902442 4.280977 4.497673 4.102290 11.204095 35 H 7.465463 6.981753 6.606082 5.585079 11.054808 36 H 6.046765 4.896584 4.044461 2.566628 9.704416 37 H 10.040467 8.017293 8.055455 3.346257 7.734448 38 H 11.857317 9.960625 9.809594 4.102905 5.626911 39 H 13.960283 12.182548 11.890604 5.843231 3.488282 40 H 12.521951 11.278981 10.552438 4.848529 3.489133 41 H 10.100830 8.806584 8.111356 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123271 43 H 4.151316 2.778067 2.083236 5.078777 12.379507 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720760 4.144353 2.695855 1.567882 0.000000 16 C 5.116655 5.057514 3.898219 2.589665 1.478454 17 C 5.835198 5.739928 4.984262 3.819894 2.449583 18 C 6.398205 5.872326 5.301033 4.368240 2.816614 19 C 5.875096 4.962063 4.502876 3.884360 2.437482 20 C 4.942801 3.921976 3.175981 2.672388 1.468807 21 C 5.500434 4.800248 2.594264 1.467412 1.580338 22 C 6.623084 6.177085 3.871060 2.617146 2.687382 23 C 8.502895 8.397768 6.064528 4.789423 4.902340 24 C 8.808822 8.382870 6.024531 4.833312 4.740905 25 C 10.211245 9.655287 7.301247 6.185126 5.972862 26 C 11.292287 10.882483 8.499215 7.339271 7.181638 27 C 12.584961 12.072781 9.697106 8.585155 8.355216 28 C 12.903028 12.175748 9.859107 8.844177 8.507824 29 C 11.977701 11.100387 8.854978 7.920839 7.522772 30 C 10.613764 9.797339 7.528356 6.552863 6.197599 31 C 14.299503 13.511066 11.215549 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054625 4.431538 34 H 5.195543 5.483797 4.174836 2.766742 2.218538 35 H 7.454252 6.919481 6.345261 5.377747 3.813566 36 H 5.973413 4.902871 2.750881 2.174989 2.208852 37 H 9.268137 9.315260 7.001985 5.728584 5.882036 38 H 11.217628 11.003705 8.618414 7.404169 7.350339 39 H 13.432661 13.014008 10.621124 9.482157 9.287499 40 H 12.408051 11.373871 9.223647 8.393299 7.924345 41 H 9.942568 8.981513 6.797480 5.919170 5.502506 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892960 3.180763 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661888 2.647709 22 C 3.118575 4.179304 4.711218 4.633631 3.880059 23 C 4.785101 5.670360 6.419442 6.697105 6.157761 24 C 4.862163 5.630133 6.080280 6.236506 5.774570 25 C 6.107475 6.701680 6.966255 7.141167 6.828476 26 C 7.155332 7.721657 8.096195 8.395768 8.118486 27 C 8.360321 8.825376 9.067379 9.361548 9.174824 28 C 8.658346 9.038464 9.058557 9.245157 9.130749 29 C 7.822647 8.191370 8.070033 8.127872 8.011515 30 C 6.521196 6.990965 6.966142 7.000421 6.782484 31 C 10.017838 10.326270 10.263033 10.451467 10.406337 32 H 5.664164 6.313780 7.002077 6.630664 5.798986 33 H 5.513612 6.103230 5.986555 4.899316 3.914164 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725544 2.718676 37 H 5.620881 6.455965 7.292198 7.671046 7.171175 38 H 7.190512 7.817483 8.373541 8.754024 8.426576 39 H 9.207499 9.664785 9.977505 10.338956 10.161623 40 H 8.326650 8.617258 8.319259 8.282084 8.232148 41 H 5.995468 6.454597 6.286855 6.171629 5.937246 42 H 4.304574 5.236327 5.258080 4.251395 2.951242 43 H 4.680612 5.870450 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050860 9.478891 10.911780 33 H 5.010796 6.458567 8.787057 8.609351 9.786128 34 H 2.952528 3.073429 4.322279 4.697462 6.032255 35 H 4.929622 5.373512 6.847099 6.424899 7.131623 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207028 7.351378 43 H 3.057995 4.073608 6.035688 6.087517 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643857 12.776480 11.402042 33 H 11.074178 12.194528 12.175161 11.023482 9.775740 34 H 6.937763 8.214748 8.683256 7.987231 6.667037 35 H 8.197007 9.055397 8.979390 8.022966 7.045060 36 H 6.270539 7.329575 7.304657 6.205474 4.916335 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631812 9.740136 9.747512 8.640733 7.374740 43 H 8.487252 9.693072 9.916920 8.980133 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073567 5.610191 6.085559 0.000000 35 H 10.098214 8.024355 6.979228 4.187780 0.000000 36 H 8.618725 6.901068 4.882463 3.961572 5.184229 37 H 6.628427 9.736954 9.759682 5.032443 7.664696 38 H 4.579120 11.772931 11.295734 6.813322 8.525118 39 H 2.673591 14.052626 13.176779 8.982321 9.940506 40 H 2.673766 13.255368 11.196552 8.610443 8.216679 41 H 4.593569 10.783058 8.885532 6.287915 6.415612 42 H 11.050036 5.198643 2.576484 4.789561 6.248636 43 H 11.272336 4.796766 3.545945 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097641 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882140 10.717041 8.887261 43 H 3.194337 6.906354 8.550977 10.577597 9.394382 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010063 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981104703 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3427 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2292 1461. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000991 0.000000196 -0.000000527 2 9 0.000000623 0.000001912 -0.000000498 3 9 0.000001380 -0.000000088 0.000000702 4 8 -0.000000506 -0.000000024 -0.000000123 5 1 -0.000000385 0.000000049 -0.000000266 6 7 0.000000831 -0.000000183 0.000000524 7 7 0.000000126 -0.000000199 0.000000078 8 7 0.000000456 -0.000000406 0.000000381 9 7 -0.000000201 -0.000000230 -0.000000054 10 7 -0.000000604 -0.000000584 -0.000000064 11 6 0.000000401 0.000000078 0.000000092 12 6 0.000000829 -0.000000369 0.000000570 13 6 0.000000200 -0.000000710 0.000000396 14 6 0.000000162 0.000000007 0.000000138 15 6 0.000000348 0.000000149 0.000000087 16 6 0.000000382 0.000000860 -0.000000164 17 6 0.000000777 0.000001536 -0.000000183 18 6 0.000001240 0.000001122 0.000000098 19 6 0.000001431 0.000000863 0.000000376 20 6 0.000001200 0.000000246 0.000000479 21 6 0.000000106 -0.000000324 0.000000232 22 6 -0.000000346 -0.000000145 -0.000000208 23 6 -0.000001236 0.000000021 -0.000000571 24 6 -0.000000733 -0.000000150 -0.000000279 25 6 -0.000000743 -0.000000218 -0.000000260 26 6 -0.000001230 -0.000000120 -0.000000443 27 6 -0.000001120 -0.000000135 -0.000000479 28 6 -0.000000676 -0.000000371 -0.000000101 29 6 -0.000000265 -0.000000586 0.000000152 30 6 -0.000000233 -0.000000331 0.000000084 31 6 -0.000000643 -0.000000521 -0.000000258 32 1 0.000000217 0.000000297 -0.000000029 33 1 0.000001237 -0.000000660 0.000000828 34 1 -0.000000094 0.000000975 -0.000000417 35 1 0.000001562 0.000001582 0.000000048 36 1 0.000000366 -0.000000556 0.000000347 37 1 -0.000001573 0.000000162 -0.000000800 38 1 -0.000001561 0.000000025 -0.000000755 39 1 -0.000001510 -0.000000132 -0.000000673 40 1 0.000000176 -0.000000656 0.000000326 41 1 0.000000117 -0.000000489 0.000000245 42 1 0.000000623 -0.000000865 0.000000624 43 1 -0.000000140 -0.000001028 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 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 0.000000209 RMS 0.000000054 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 41 DE= -6.82D-12 DEPred=-8.24D-12 R= 8.27D-01 Trust test= 8.27D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00043 0.00178 0.00288 0.00388 0.00989 Eigenvalues --- 0.01213 0.01481 0.01527 0.01533 0.01816 Eigenvalues --- 0.01855 0.01916 0.01940 0.02044 0.02100 Eigenvalues --- 0.02120 0.02170 0.02177 0.02208 0.02211 Eigenvalues --- 0.02228 0.02234 0.02239 0.02244 0.02378 Eigenvalues --- 0.02454 0.02517 0.02552 0.02596 0.02613 Eigenvalues --- 0.02853 0.03600 0.04379 0.05297 0.05438 Eigenvalues --- 0.05721 0.05831 0.06288 0.06615 0.07478 Eigenvalues --- 0.08263 0.08635 0.09171 0.10108 0.12470 Eigenvalues --- 0.13048 0.14928 0.15828 0.15897 0.15975 Eigenvalues --- 0.15997 0.16001 0.16007 0.16013 0.16148 Eigenvalues --- 0.16554 0.17680 0.20017 0.20561 0.21105 Eigenvalues --- 0.22033 0.22559 0.22888 0.22953 0.23956 Eigenvalues --- 0.24094 0.24254 0.24387 0.24440 0.24995 Eigenvalues --- 0.25117 0.25787 0.25940 0.26902 0.28184 Eigenvalues --- 0.29326 0.30184 0.30809 0.31740 0.32577 Eigenvalues --- 0.33295 0.34042 0.34404 0.35005 0.35116 Eigenvalues --- 0.35287 0.35327 0.35402 0.35414 0.35475 Eigenvalues --- 0.35537 0.35624 0.35783 0.35823 0.35976 Eigenvalues --- 0.36110 0.36497 0.36796 0.40430 0.42231 Eigenvalues --- 0.42765 0.43734 0.44289 0.46033 0.46533 Eigenvalues --- 0.46918 0.47816 0.48321 0.49435 0.50126 Eigenvalues --- 0.50987 0.51397 0.52309 0.52763 0.53380 Eigenvalues --- 0.56157 0.56577 0.57319 0.58885 0.61071 Eigenvalues --- 0.64953 0.67473 1.33446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.42191188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69623 0.30377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81323 -0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73369 -0.00000 0.00000 0.00001 0.00001 1.73370 D7 2.95469 0.00000 0.00000 0.00001 0.00001 2.95470 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00002 -0.00002 -0.87106 D21 -3.02767 -0.00000 -0.00000 -0.00002 -0.00002 -3.02769 D22 1.18541 -0.00000 -0.00000 -0.00002 -0.00002 1.18539 D23 2.25191 -0.00000 -0.00000 -0.00002 -0.00003 2.25189 D24 0.09528 -0.00000 -0.00000 -0.00002 -0.00003 0.09525 D25 -1.97483 -0.00000 -0.00000 -0.00002 -0.00003 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00001 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00001 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 -0.00000 0.00000 0.00000 0.00001 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 -0.00000 -0.00000 -0.00002 -0.00002 -0.09143 D76 3.02310 -0.00000 -0.00000 -0.00002 -0.00002 3.02308 D77 1.24751 -0.00000 -0.00000 -0.00002 -0.00002 1.24749 D78 -1.92117 -0.00000 -0.00000 -0.00002 -0.00002 -1.92119 D79 -2.68798 -0.00000 -0.00000 -0.00002 -0.00002 -2.68800 D80 0.42654 -0.00000 -0.00000 -0.00002 -0.00002 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D86 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D87 -0.00065 -0.00000 0.00000 0.00002 0.00002 -0.00063 D88 3.14093 -0.00000 0.00000 0.00002 0.00002 3.14095 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.562029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732414 5.276448 7.318756 2 9 0 -1.124396 7.878699 3.771718 3 9 0 3.833936 9.718404 3.960081 4 8 0 3.139070 5.677525 4.877584 5 1 0 3.376419 5.429723 3.957983 6 7 0 5.319164 7.406061 0.969676 7 7 0 4.495518 6.001699 2.519282 8 7 0 4.997236 7.112997 3.110258 9 7 0 2.016830 7.547589 8.471755 10 7 0 -0.447644 9.373945 15.437966 11 6 0 4.708904 6.227685 1.237376 12 6 0 5.478511 7.936208 2.169407 13 6 0 4.933965 7.260247 4.555050 14 6 0 3.530270 6.987456 5.059169 15 6 0 2.380726 8.044587 4.920318 16 6 0 1.044454 7.520397 4.566165 17 6 0 0.090682 8.348031 4.105411 18 6 0 0.283309 9.778588 4.194095 19 6 0 1.558797 10.217523 4.182681 20 6 0 2.589539 9.395966 4.384066 21 6 0 3.039310 7.615323 6.291256 22 6 0 2.290180 6.928052 7.363100 23 6 0 1.089533 5.482299 8.895297 24 6 0 1.332976 6.743732 9.357237 25 6 0 0.942547 7.293529 10.668604 26 6 0 0.246944 6.522295 11.606555 27 6 0 -0.112734 7.051930 12.832792 28 6 0 0.221328 8.374057 13.142959 29 6 0 0.915961 9.154768 12.215130 30 6 0 1.270513 8.614383 10.990997 31 6 0 -0.148907 8.927347 14.412705 32 1 0 4.414285 5.518359 0.477292 33 1 0 5.925149 8.892214 2.399029 34 1 0 0.837590 6.466772 4.694166 35 1 0 -0.579347 10.398790 4.431446 36 1 0 3.646311 8.420490 6.691198 37 1 0 0.579800 4.667502 9.386896 38 1 0 -0.019754 5.495976 11.383291 39 1 0 -0.651392 6.446382 13.552236 40 1 0 1.174700 10.179396 12.455804 41 1 0 1.808512 9.212749 10.266871 42 1 0 5.278482 8.256959 4.810781 43 1 0 5.595310 6.522917 5.016559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952148 5.291980 0.000000 4 O 2.845850 4.923946 4.201590 0.000000 5 H 3.744468 5.127330 4.313017 0.981533 0.000000 6 N 7.596765 7.042321 4.061447 4.797123 4.075555 7 N 5.585309 6.056001 4.040729 2.739823 1.910340 8 N 5.634130 6.204692 2.977182 2.938844 2.485779 9 N 2.562885 5.662798 5.326305 4.204120 5.167977 10 N 9.352203 11.781133 12.255302 11.749455 12.726757 11 C 6.837216 6.570854 4.512628 4.002271 3.132725 12 C 6.900968 6.794784 3.014526 4.231886 3.728306 13 C 4.671558 6.140019 2.758005 2.414681 2.476541 14 C 3.356422 4.910983 2.959440 1.379104 1.913847 15 C 3.719597 3.692246 2.415686 2.485939 2.958887 16 C 3.617368 2.337399 3.602747 2.807236 3.190434 17 C 4.738722 1.344633 3.988859 4.125594 4.397082 18 C 5.668569 2.402002 3.558839 5.043931 5.341882 19 C 5.854855 3.583087 2.339856 4.857132 5.126136 20 C 5.130057 4.058372 1.353608 3.791088 4.065933 21 C 2.869507 4.873796 3.238635 2.400725 3.214756 22 C 1.743808 5.045898 4.663667 2.908990 3.875530 23 C 1.714979 6.074148 7.059228 4.514502 5.441478 24 C 2.543202 6.206839 6.650772 4.946318 5.920661 25 C 3.989234 7.223691 7.697041 6.400945 7.377665 26 C 4.705739 8.068772 9.030514 7.372725 8.335945 27 C 6.079597 9.154784 10.070317 8.703364 9.673054 28 C 6.767562 9.480322 9.959089 9.170655 10.148275 29 C 6.299400 8.779671 8.773717 8.418611 9.386709 30 C 4.984026 7.641650 7.564641 7.034945 8.002511 31 C 8.197106 10.736938 11.213659 10.596728 11.574217 32 H 7.352318 6.863048 5.486985 4.584112 3.633212 33 H 7.406517 7.253108 2.737270 4.923382 4.573315 34 H 3.017624 2.587245 4.482196 2.439951 2.839558 35 H 6.318163 2.661425 4.490231 6.026277 6.368979 36 H 3.733875 5.619301 3.029651 3.327212 4.060541 37 H 2.444696 6.689267 8.096378 5.282414 6.154279 38 H 4.431561 8.051934 9.369305 7.234317 8.165389 39 H 6.775512 9.896151 11.083039 9.497806 10.454977 40 H 7.123146 9.273209 8.914110 9.030781 9.980978 41 H 4.918500 7.250425 6.643315 6.581231 7.521415 42 H 5.267635 6.497659 2.224012 3.351869 3.512602 43 H 4.666450 6.967225 3.798647 2.601368 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630656 6.149581 0.000000 10 N 15.699046 14.237250 13.664954 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200962 14.602776 13 C 3.608953 2.433213 1.453653 4.892119 12.323445 14 C 4.483226 2.890405 2.442540 3.774917 11.368314 15 C 4.964847 3.796144 3.315163 3.604460 10.972136 16 C 5.587571 4.290223 4.232036 4.024909 11.129153 17 C 6.169049 5.236760 5.156540 4.838979 11.391624 18 C 6.433163 5.900219 5.522788 5.126483 11.274869 19 C 5.689295 5.400407 4.755106 5.072918 11.463807 20 C 4.802981 4.316390 3.554087 4.522576 11.463580 21 C 5.793162 4.353402 3.768892 2.409280 9.945547 22 C 7.090776 5.402242 5.044702 1.299100 8.870261 23 C 9.187279 7.247349 7.169100 2.303191 7.766230 24 C 9.310185 7.570331 7.251751 1.377650 6.860313 25 C 10.641270 8.983533 8.579143 2.458612 5.385868 26 C 11.817429 10.044895 9.751987 3.743086 4.826393 27 C 13.052373 11.344930 10.983769 4.878459 3.505831 28 C 13.233055 11.694412 11.182783 5.072181 2.591208 29 C 12.202721 10.805764 10.184514 4.219928 3.506298 30 C 10.875591 9.433808 8.845828 2.835775 4.827476 31 C 14.592091 13.098992 12.550695 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196471 33 H 2.149166 3.226977 2.128962 7.345814 14.520965 34 H 5.902423 4.280987 4.497669 4.102310 11.204138 35 H 7.465434 6.981764 6.606077 5.585122 11.054915 36 H 6.046760 4.896589 4.044461 2.566622 9.704406 37 H 10.040461 8.017296 8.055456 3.346257 7.734448 38 H 11.857311 9.960626 9.809588 4.102905 5.626911 39 H 13.960277 12.182549 11.890596 5.843231 3.488283 40 H 12.521944 11.278982 10.552431 4.848529 3.489132 41 H 10.100823 8.806587 8.111352 2.457355 5.644152 42 H 3.934434 3.309108 2.068701 4.954222 12.123252 43 H 4.151320 2.778057 2.083235 5.078765 12.379474 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611993 1.516216 0.000000 15 C 4.720764 4.144338 2.695857 1.567883 0.000000 16 C 5.116653 5.057491 3.898218 2.589665 1.478453 17 C 5.835192 5.739897 4.984260 3.819893 2.449582 18 C 6.398202 5.872296 5.301031 4.368241 2.816614 19 C 5.875101 4.962040 4.502877 3.884362 2.437484 20 C 4.942810 3.921960 3.175983 2.672388 1.468807 21 C 5.500435 4.800240 2.594265 1.467412 1.580339 22 C 6.623084 6.177077 3.871059 2.617146 2.687384 23 C 8.502894 8.397761 6.064528 4.789423 4.902342 24 C 8.808822 8.382861 6.024526 4.833311 4.740912 25 C 10.211246 9.655277 7.301238 6.185124 5.972875 26 C 11.292287 10.882472 8.499204 7.339269 7.181654 27 C 12.584961 12.072769 9.697091 8.585153 8.355235 28 C 12.903029 12.175735 9.859092 8.844174 8.507841 29 C 11.977701 11.100375 8.854965 7.920836 7.522787 30 C 10.613764 9.797328 7.528346 6.552861 6.197611 31 C 14.299503 13.511052 11.215533 10.236609 9.863250 32 H 1.080588 3.137168 4.464566 4.892169 5.500698 33 H 3.150937 1.079888 2.879963 4.054613 4.431513 34 H 5.195540 5.483776 4.174835 2.766742 2.218538 35 H 7.454247 6.919450 6.345262 5.377750 3.813568 36 H 5.973414 4.902865 2.750881 2.174988 2.208851 37 H 9.268136 9.315254 7.001987 5.728585 5.882036 38 H 11.217629 11.003695 8.618403 7.404168 7.350356 39 H 13.432661 13.013996 10.621109 9.482155 9.287519 40 H 12.408052 11.373858 9.223634 8.393295 7.924358 41 H 9.942569 8.981502 6.797472 5.919168 5.502514 42 H 4.148687 2.668287 1.085139 2.174760 2.907592 43 H 3.892956 3.180771 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639015 3.742885 4.083300 3.661891 2.647707 22 C 3.118582 4.179315 4.711229 4.633638 3.880059 23 C 4.785108 5.670373 6.419454 6.697111 6.157760 24 C 4.862183 5.630164 6.080312 6.236525 5.774576 25 C 6.107505 6.701728 6.966303 7.141197 6.828487 26 C 7.155370 7.721715 8.096254 8.395806 8.118502 27 C 8.360363 8.825443 9.067447 9.361592 9.174843 28 C 8.658387 9.038529 9.058626 9.245202 9.130767 29 C 7.822682 8.191426 8.070093 8.127910 8.011530 30 C 6.521225 6.991012 6.966192 7.000452 6.782495 31 C 10.017882 10.326341 10.263109 10.451516 10.406357 32 H 5.664168 6.313781 7.002081 6.630676 5.799002 33 H 5.513578 6.103186 5.986508 4.899275 3.914133 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403377 3.725547 2.718672 37 H 5.620886 6.455975 7.292207 7.671050 7.171173 38 H 7.190551 7.817541 8.373598 8.754062 8.426593 39 H 9.207544 9.664856 9.977578 10.339004 10.161644 40 H 8.326683 8.617312 8.319319 8.282122 8.232161 41 H 5.995489 6.454632 6.286893 6.171653 5.937252 42 H 4.304574 5.236326 5.258080 4.251397 2.951243 43 H 4.680611 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331666 7.342575 9.050861 9.478894 10.911784 33 H 5.010783 6.458555 8.787047 8.609337 9.786112 34 H 2.952530 3.073436 4.322287 4.697483 6.032284 35 H 4.929631 5.373528 6.847117 6.424940 7.131686 36 H 1.084757 2.125538 4.475280 3.907787 4.939650 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207023 7.351368 43 H 3.057996 4.073607 6.035687 6.087507 7.361227 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926236 13.247797 13.643863 12.776486 11.402047 33 H 11.074161 12.194510 12.175142 11.023463 9.775722 34 H 6.937799 8.214789 8.683295 7.987263 6.667063 35 H 8.197083 9.055486 8.979481 8.023047 7.045127 36 H 6.270532 7.329567 7.304648 6.205466 4.916328 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631800 9.740121 9.747497 8.640720 7.374730 43 H 8.487230 9.693045 9.916893 8.980110 7.666291 31 32 33 34 35 31 C 0.000000 32 H 15.054556 0.000000 33 H 13.461939 4.166375 0.000000 34 H 10.073609 5.610193 6.085530 0.000000 35 H 10.098314 8.024357 6.979180 4.187780 0.000000 36 H 8.618715 6.901071 4.882452 3.961573 5.184239 37 H 6.628427 9.736954 9.759673 5.032449 7.664709 38 H 4.579120 11.772935 11.295719 6.813360 8.525191 39 H 2.673591 14.052632 13.176760 8.982365 9.940600 40 H 2.673766 13.255374 11.196532 8.610473 8.216760 41 H 4.593569 10.783062 8.885515 6.287934 6.415665 42 H 11.050018 5.198644 2.576485 4.789560 6.248640 43 H 11.272305 4.796759 3.545958 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333138 4.693645 2.450829 0.000000 40 H 6.514084 6.336646 4.950902 4.297927 0.000000 41 H 4.097636 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882129 10.717025 8.887247 43 H 3.194338 6.906356 8.550955 10.577568 9.394360 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010051 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201952 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3972976699 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000045 0.000029 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2213 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1762 1300. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000099 -0.000000496 2 9 0.000000654 0.000001915 -0.000000454 3 9 0.000001255 -0.000000139 0.000000694 4 8 -0.000000459 -0.000000064 -0.000000199 5 1 -0.000000414 0.000000075 -0.000000196 6 7 0.000000877 -0.000000188 0.000000420 7 7 0.000000058 -0.000000019 0.000000051 8 7 0.000000344 -0.000000440 0.000000298 9 7 -0.000000297 -0.000000236 0.000000012 10 7 -0.000000627 -0.000000640 -0.000000265 11 6 0.000000331 0.000000015 0.000000136 12 6 0.000000985 -0.000000474 0.000000752 13 6 0.000000258 -0.000000679 0.000000437 14 6 0.000000062 -0.000000131 0.000000049 15 6 0.000000622 0.000000284 0.000000170 16 6 0.000000314 0.000000873 -0.000000240 17 6 0.000000674 0.000001454 -0.000000214 18 6 0.000001373 0.000001278 0.000000098 19 6 0.000001493 0.000000587 0.000000457 20 6 0.000001169 0.000000490 0.000000292 21 6 0.000000035 -0.000000246 0.000000175 22 6 -0.000000245 -0.000000147 -0.000000097 23 6 -0.000001108 0.000000071 -0.000000493 24 6 -0.000000768 -0.000000147 -0.000000350 25 6 -0.000000709 -0.000000229 -0.000000247 26 6 -0.000001162 -0.000000108 -0.000000508 27 6 -0.000001167 -0.000000237 -0.000000515 28 6 -0.000000700 -0.000000418 -0.000000179 29 6 -0.000000187 -0.000000500 0.000000070 30 6 -0.000000237 -0.000000425 0.000000038 31 6 -0.000000688 -0.000000365 0.000000131 32 1 0.000000174 0.000000322 -0.000000057 33 1 0.000001245 -0.000000659 0.000000825 34 1 -0.000000109 0.000000900 -0.000000411 35 1 0.000001533 0.000001590 0.000000129 36 1 0.000000366 -0.000000546 0.000000382 37 1 -0.000001593 0.000000170 -0.000000822 38 1 -0.000001578 0.000000028 -0.000000758 39 1 -0.000001547 -0.000000123 -0.000000667 40 1 0.000000158 -0.000000637 0.000000332 41 1 0.000000123 -0.000000491 0.000000261 42 1 0.000000611 -0.000000851 0.000000622 43 1 -0.000000120 -0.000001013 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000199 RMS 0.000000039 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 42 DE= 1.68D-11 DEPred=-2.56D-11 R=-6.57D-01 Trust test=-6.57D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00045 0.00181 0.00267 0.00375 0.00985 Eigenvalues --- 0.01247 0.01481 0.01510 0.01543 0.01816 Eigenvalues --- 0.01852 0.01902 0.01955 0.02046 0.02102 Eigenvalues --- 0.02122 0.02170 0.02176 0.02209 0.02214 Eigenvalues --- 0.02228 0.02236 0.02241 0.02254 0.02379 Eigenvalues --- 0.02451 0.02530 0.02559 0.02606 0.02614 Eigenvalues --- 0.02866 0.03612 0.04387 0.05307 0.05457 Eigenvalues --- 0.05721 0.05837 0.06323 0.06650 0.07484 Eigenvalues --- 0.08300 0.08610 0.09159 0.10177 0.12488 Eigenvalues --- 0.12979 0.14945 0.15828 0.15889 0.15977 Eigenvalues --- 0.15989 0.16001 0.16007 0.16012 0.16150 Eigenvalues --- 0.16575 0.17725 0.20059 0.20582 0.21091 Eigenvalues --- 0.22033 0.22549 0.22898 0.22969 0.23954 Eigenvalues --- 0.24121 0.24247 0.24390 0.24432 0.24994 Eigenvalues --- 0.25128 0.25788 0.25937 0.26903 0.28188 Eigenvalues --- 0.29250 0.30167 0.30742 0.31823 0.32547 Eigenvalues --- 0.33281 0.34041 0.34400 0.35003 0.35111 Eigenvalues --- 0.35290 0.35328 0.35402 0.35411 0.35475 Eigenvalues --- 0.35540 0.35626 0.35785 0.35834 0.35977 Eigenvalues --- 0.36111 0.36482 0.36795 0.40455 0.42251 Eigenvalues --- 0.42764 0.43857 0.44161 0.46032 0.46493 Eigenvalues --- 0.46915 0.47826 0.48328 0.49428 0.50095 Eigenvalues --- 0.51053 0.51310 0.52332 0.52780 0.53461 Eigenvalues --- 0.56174 0.56522 0.57218 0.58881 0.61114 Eigenvalues --- 0.64949 0.67612 1.31820 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.93360606D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.49970568D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00001 0.00001 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00001 -0.00001 -0.81322 D6 1.73370 0.00000 0.00000 -0.00001 -0.00001 1.73369 D7 2.95470 -0.00000 0.00000 -0.00001 -0.00001 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00001 0.00001 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01007 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87106 0.00000 0.00000 0.00002 0.00002 -0.87104 D21 -3.02769 0.00000 0.00000 0.00002 0.00002 -3.02767 D22 1.18539 0.00000 0.00000 0.00002 0.00002 1.18541 D23 2.25189 0.00000 0.00000 0.00003 0.00003 2.25191 D24 0.09525 0.00000 0.00000 0.00003 0.00003 0.09528 D25 -1.97485 0.00000 0.00000 0.00003 0.00003 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45040 -0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00001 0.00001 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00001 -0.00001 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03127 -0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 -0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52025 -0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00002 0.00002 1.19206 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00001 0.00001 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00000 0.00002 0.00002 -0.09141 D76 3.02308 0.00000 0.00000 0.00002 0.00002 3.02310 D77 1.24749 0.00000 0.00000 0.00002 0.00002 1.24750 D78 -1.92119 0.00000 0.00000 0.00002 0.00002 -1.92117 D79 -2.68800 0.00000 0.00000 0.00002 0.00002 -2.68798 D80 0.42652 0.00000 0.00000 0.00002 0.00002 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00001 -0.00001 3.14002 D84 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D85 -3.14154 -0.00000 0.00000 -0.00008 -0.00008 3.14157 D86 0.00004 -0.00000 0.00000 -0.00008 -0.00008 -0.00003 D87 -0.00063 -0.00000 0.00000 -0.00008 -0.00008 -0.00071 D88 3.14095 0.00000 0.00000 -0.00008 -0.00008 3.14087 D89 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14130 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.663202D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732477 5.276431 7.318776 2 9 0 -1.124411 7.878674 3.771784 3 9 0 3.833912 9.718401 3.960048 4 8 0 3.139089 5.677523 4.877585 5 1 0 3.376426 5.429725 3.957979 6 7 0 5.319160 7.406066 0.969659 7 7 0 4.495497 6.001716 2.519267 8 7 0 4.997230 7.113008 3.110242 9 7 0 2.016845 7.547589 8.471755 10 7 0 -0.447696 9.373964 15.437937 11 6 0 4.708885 6.227698 1.237360 12 6 0 5.478516 7.936211 2.169389 13 6 0 4.933970 7.260258 4.555034 14 6 0 3.530281 6.987457 5.059164 15 6 0 2.380730 8.044580 4.920325 16 6 0 1.044455 7.520382 4.566191 17 6 0 0.090670 8.348012 4.105457 18 6 0 0.283290 9.778570 4.194144 19 6 0 1.558776 10.217509 4.182705 20 6 0 2.589527 9.395959 4.384066 21 6 0 3.039329 7.615322 6.291257 22 6 0 2.290211 6.928047 7.363107 23 6 0 1.089587 5.482285 8.895313 24 6 0 1.333001 6.743727 9.357241 25 6 0 0.942554 7.293530 10.668600 26 6 0 0.246881 6.522321 11.606519 27 6 0 -0.112811 7.051960 12.832750 28 6 0 0.221305 8.374067 13.142942 29 6 0 0.916006 9.154754 12.215145 30 6 0 1.270572 8.614365 10.991018 31 6 0 -0.148946 8.927362 14.412681 32 1 0 4.414255 5.518376 0.477277 33 1 0 5.925167 8.892211 2.399010 34 1 0 0.837600 6.466756 4.694193 35 1 0 -0.579363 10.398767 4.431517 36 1 0 3.646329 8.420492 6.691194 37 1 0 0.579871 4.667481 9.386920 38 1 0 -0.019867 5.496020 11.383232 39 1 0 -0.651526 6.446432 13.552168 40 1 0 1.174787 10.179368 12.455838 41 1 0 1.808624 9.212713 10.266915 42 1 0 5.278480 8.256974 4.810761 43 1 0 5.595325 6.522935 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245439 0.000000 3 F 5.952158 5.291976 0.000000 4 O 2.845847 4.923951 4.201589 0.000000 5 H 3.744466 5.127334 4.313008 0.981533 0.000000 6 N 7.596771 7.042363 4.061438 4.797130 4.075561 7 N 5.585303 6.056000 4.040704 2.739819 1.910337 8 N 5.634127 6.204706 2.977172 2.938845 2.485781 9 N 2.562885 5.662758 5.326318 4.204122 5.167976 10 N 9.352203 11.781042 12.255315 11.749457 12.726758 11 C 6.837217 6.570873 4.512606 4.002273 3.132727 12 C 6.900973 6.794824 3.014529 4.231893 3.728312 13 C 4.671552 6.140024 2.758007 2.414682 2.476544 14 C 3.356420 4.910985 2.959443 1.379104 1.913847 15 C 3.719602 3.692247 2.415688 2.485939 2.958883 16 C 3.617376 2.337399 3.602745 2.807239 3.190432 17 C 4.738729 1.344633 3.988856 4.125597 4.397083 18 C 5.668573 2.402003 3.558839 5.043934 5.341883 19 C 5.854858 3.583085 2.339856 4.857131 5.126132 20 C 5.130065 4.058372 1.353607 3.791088 4.065928 21 C 2.869507 4.873790 3.238648 2.400726 3.214755 22 C 1.743808 5.045884 4.663679 2.908990 3.875529 23 C 1.714979 6.074127 7.059238 4.514501 5.441477 24 C 2.543202 6.206796 6.650784 4.946318 5.920660 25 C 3.989234 7.223629 7.697053 6.400946 7.377665 26 C 4.705739 8.068656 9.030517 7.372727 8.335945 27 C 6.079597 9.154665 10.070322 8.703366 9.673054 28 C 6.767562 9.480241 9.959102 9.170656 10.148275 29 C 6.299400 8.779637 8.773739 8.418612 9.386708 30 C 4.984026 7.641631 7.564664 7.034945 8.002511 31 C 8.197106 10.736851 11.213672 10.596730 11.574217 32 H 7.352318 6.863061 5.486958 4.584113 3.633213 33 H 7.406525 7.253159 2.737293 4.923391 4.573322 34 H 3.017634 2.587246 4.482192 2.439953 2.839556 35 H 6.318164 2.661428 4.490231 6.026277 6.368978 36 H 3.733873 5.619296 3.029673 3.327213 4.060542 37 H 2.444696 6.689251 8.096389 5.282412 6.154277 38 H 4.431561 8.051782 9.369300 7.234320 8.165389 39 H 6.775511 9.896002 11.083037 9.497810 10.454978 40 H 7.123146 9.273203 8.914139 9.030781 9.980978 41 H 4.918499 7.250454 6.643349 6.581230 7.521414 42 H 5.267629 6.497661 2.224019 3.351869 3.512604 43 H 4.666440 6.967230 3.798651 2.601370 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630653 6.149584 0.000000 10 N 15.699055 14.237249 13.664963 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200973 14.602791 13 C 3.608953 2.433215 1.453653 4.892125 12.323460 14 C 4.483233 2.890399 2.442541 3.774919 11.368317 15 C 4.964860 3.796132 3.315163 3.604451 10.972120 16 C 5.587595 4.290215 4.232042 4.024886 11.129112 17 C 6.169084 5.236756 5.156552 4.838944 11.391554 18 C 6.433200 5.900214 5.522798 5.126446 11.274792 19 C 5.689320 5.400395 4.755110 5.072893 11.463758 20 C 4.802993 4.316374 3.554086 4.522570 11.463563 21 C 5.793170 4.353396 3.768893 2.409281 9.945548 22 C 7.090784 5.402237 5.044703 1.299100 8.870261 23 C 9.187286 7.247345 7.169100 2.303191 7.766230 24 C 9.310193 7.570327 7.251755 1.377650 6.860313 25 C 10.641278 8.983531 8.579148 2.458612 5.385868 26 C 11.817437 10.044895 9.751998 3.743086 4.826393 27 C 13.052380 11.344931 10.983780 4.878459 3.505831 28 C 13.233063 11.694411 11.182791 5.072180 2.591208 29 C 12.202730 10.805760 10.184517 4.219928 3.506298 30 C 10.875600 9.433803 8.845829 2.835775 4.827476 31 C 14.592099 13.098991 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345830 14.520987 34 H 5.902443 4.280978 4.497673 4.102291 11.204101 35 H 7.465474 6.981760 6.606086 5.585072 11.054810 36 H 6.046767 4.896584 4.044461 2.566627 9.704415 37 H 10.040467 8.017292 8.055455 3.346257 7.734448 38 H 11.857318 9.960629 9.809602 4.102905 5.626911 39 H 13.960284 12.182551 11.890610 5.843231 3.488282 40 H 12.521954 11.278977 10.552431 4.848529 3.489132 41 H 10.100832 8.806580 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123268 43 H 4.151316 2.778067 2.083236 5.078775 12.379500 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612002 1.516216 0.000000 15 C 4.720763 4.144355 2.695854 1.567882 0.000000 16 C 5.116659 5.057517 3.898220 2.589665 1.478454 17 C 5.835205 5.739933 4.984263 3.819894 2.449583 18 C 6.398215 5.872333 5.301033 4.368240 2.816614 19 C 5.875103 4.962069 4.502876 3.884360 2.437481 20 C 4.942804 3.921979 3.175981 2.672388 1.468808 21 C 5.500436 4.800249 2.594264 1.467413 1.580338 22 C 6.623085 6.177086 3.871059 2.617146 2.687382 23 C 8.502895 8.397768 6.064528 4.789423 4.902340 24 C 8.808822 8.382871 6.024531 4.833312 4.740904 25 C 10.211246 9.655288 7.301247 6.185126 5.972863 26 C 11.292287 10.882486 8.499223 7.339272 7.181627 27 C 12.584961 12.072784 9.697112 8.585157 8.355208 28 C 12.903029 12.175748 9.859105 8.844177 8.507826 29 C 11.977702 11.100385 8.854968 7.920838 7.522785 30 C 10.613765 9.797337 7.528345 6.552862 6.197613 31 C 14.299504 13.511066 11.215546 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879961 4.054625 4.431539 34 H 5.195545 5.483797 4.174836 2.766742 2.218539 35 H 7.454262 6.919488 6.345261 5.377746 3.813566 36 H 5.973414 4.902872 2.750880 2.174989 2.208852 37 H 9.268137 9.315260 7.001985 5.728583 5.882036 38 H 11.217628 11.003711 8.618430 7.404172 7.350318 39 H 13.432660 13.014013 10.621135 9.482159 9.287484 40 H 12.408053 11.373867 9.223630 8.393296 7.924365 41 H 9.942570 8.981509 6.797460 5.919167 5.502532 42 H 4.148686 2.668285 1.085139 2.174759 2.907588 43 H 3.892960 3.180763 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742879 4.083293 3.661885 2.647709 22 C 3.118575 4.179302 4.711215 4.633629 3.880060 23 C 4.785099 5.670357 6.419437 6.697101 6.157761 24 C 4.862161 5.630129 6.080275 6.236502 5.774570 25 C 6.107474 6.701678 6.966250 7.141163 6.828477 26 C 7.155310 7.721624 8.096159 8.395742 8.118473 27 C 8.360304 8.825349 9.067349 9.361526 9.174814 28 C 8.658349 9.038466 9.058557 9.245158 9.130752 29 C 7.822670 8.191401 8.070064 8.127896 8.011532 30 C 6.521221 6.990998 6.966175 7.000446 6.782502 31 C 10.017842 10.326274 10.263035 10.451469 10.406341 32 H 5.664168 6.313788 7.002087 6.630672 5.798990 33 H 5.513614 6.103234 5.986560 4.899321 3.914166 34 H 1.081343 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403370 3.725543 2.718677 37 H 5.620881 6.455964 7.292195 7.671043 7.171175 38 H 7.190470 7.817421 8.373478 8.753979 8.426552 39 H 9.207470 9.664741 9.977457 10.338922 10.161606 40 H 8.326687 8.617310 8.319315 8.282127 8.232175 41 H 5.995514 6.454660 6.286922 6.171681 5.937280 42 H 4.304573 5.236326 5.258079 4.251394 2.951240 43 H 4.680612 5.870451 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010797 6.458568 8.787058 8.609352 9.786129 34 H 2.952529 3.073430 4.322279 4.697463 6.032256 35 H 4.929618 5.373507 6.847092 6.424890 7.131615 36 H 1.084757 2.125538 4.475280 3.907791 4.939656 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307007 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894673 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759960 4.148526 6.475284 6.207028 7.351378 43 H 3.057994 4.073607 6.035688 6.087516 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643858 12.776484 11.402045 33 H 11.074183 12.194532 12.175162 11.023480 9.775737 34 H 6.937744 8.214734 8.683261 7.987253 6.667060 35 H 8.196960 9.055357 8.979387 8.023001 7.045097 36 H 6.270544 7.329579 7.304656 6.205468 4.916329 37 H 2.911689 4.247269 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082518 42 H 8.631821 9.740143 9.747511 8.640723 7.374729 43 H 8.487266 9.693082 9.916915 8.980113 7.666287 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073573 5.610193 6.085559 0.000000 35 H 10.098214 8.024367 6.979234 4.187780 0.000000 36 H 8.618723 6.901069 4.882465 3.961573 5.184225 37 H 6.628426 9.736953 9.759682 5.032445 7.664690 38 H 4.579120 11.772926 11.295741 6.813283 8.525040 39 H 2.673590 14.052623 13.176785 8.982296 9.940444 40 H 2.673766 13.255373 11.196546 8.610477 8.216745 41 H 4.593569 10.783064 8.885526 6.287957 6.415689 42 H 11.050034 5.198643 2.576484 4.789560 6.248634 43 H 11.272329 4.796766 3.545944 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633909 2.243083 0.000000 39 H 8.333153 4.693645 2.450829 0.000000 40 H 6.514083 6.336645 4.950902 4.297927 0.000000 41 H 4.097628 4.789922 4.289912 4.949499 2.475389 42 H 2.495332 7.476805 8.882158 10.717054 8.887243 43 H 3.194335 6.906353 8.551007 10.577617 9.394350 41 42 43 41 H 0.000000 42 H 6.536280 0.000000 43 H 7.010026 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979459113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000082 -0.000058 0.000039 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1892 22. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2527 1753. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000976 0.000000121 -0.000000542 2 9 0.000000593 0.000001905 -0.000000481 3 9 0.000001345 -0.000000126 0.000000668 4 8 -0.000000533 -0.000000077 -0.000000091 5 1 -0.000000403 0.000000053 -0.000000305 6 7 0.000000827 -0.000000188 0.000000469 7 7 0.000000102 -0.000000140 0.000000077 8 7 0.000000454 -0.000000416 0.000000379 9 7 -0.000000258 -0.000000245 0.000000037 10 7 -0.000000615 -0.000000611 -0.000000159 11 6 0.000000327 0.000000047 0.000000091 12 6 0.000000879 -0.000000382 0.000000679 13 6 0.000000259 -0.000000730 0.000000358 14 6 0.000000333 0.000000051 0.000000061 15 6 0.000000209 0.000000084 -0.000000002 16 6 0.000000428 0.000000836 -0.000000152 17 6 0.000000747 0.000001549 -0.000000170 18 6 0.000001180 0.000001040 0.000000122 19 6 0.000001535 0.000000970 0.000000340 20 6 0.000001258 0.000000310 0.000000536 21 6 0.000000108 -0.000000356 0.000000289 22 6 -0.000000440 -0.000000148 -0.000000176 23 6 -0.000001260 0.000000064 -0.000000582 24 6 -0.000000658 -0.000000084 -0.000000323 25 6 -0.000000732 -0.000000220 -0.000000244 26 6 -0.000001208 -0.000000109 -0.000000482 27 6 -0.000001141 -0.000000213 -0.000000508 28 6 -0.000000681 -0.000000407 -0.000000170 29 6 -0.000000247 -0.000000529 0.000000077 30 6 -0.000000223 -0.000000386 0.000000063 31 6 -0.000000678 -0.000000418 -0.000000026 32 1 0.000000213 0.000000306 -0.000000037 33 1 0.000001258 -0.000000657 0.000000821 34 1 -0.000000094 0.000000995 -0.000000421 35 1 0.000001542 0.000001605 0.000000076 36 1 0.000000397 -0.000000511 0.000000341 37 1 -0.000001548 0.000000156 -0.000000806 38 1 -0.000001529 0.000000021 -0.000000730 39 1 -0.000001502 -0.000000139 -0.000000649 40 1 0.000000153 -0.000000637 0.000000331 41 1 0.000000101 -0.000000486 0.000000254 42 1 0.000000614 -0.000000870 0.000000635 43 1 -0.000000138 -0.000001026 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 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 0.000000139 RMS 0.000000034 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 43 DE= 2.27D-12 DEPred=-1.66D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00048 0.00183 0.00250 0.00361 0.00981 Eigenvalues --- 0.01230 0.01487 0.01510 0.01538 0.01816 Eigenvalues --- 0.01856 0.01908 0.01952 0.02044 0.02101 Eigenvalues --- 0.02121 0.02170 0.02177 0.02209 0.02213 Eigenvalues --- 0.02233 0.02238 0.02242 0.02246 0.02376 Eigenvalues --- 0.02455 0.02528 0.02561 0.02598 0.02614 Eigenvalues --- 0.02860 0.03614 0.04405 0.05314 0.05471 Eigenvalues --- 0.05724 0.05838 0.06349 0.06645 0.07491 Eigenvalues --- 0.08282 0.08622 0.09159 0.10168 0.12515 Eigenvalues --- 0.13005 0.14952 0.15823 0.15893 0.15979 Eigenvalues --- 0.15996 0.16001 0.16006 0.16013 0.16146 Eigenvalues --- 0.16585 0.17701 0.20089 0.20604 0.21102 Eigenvalues --- 0.22034 0.22538 0.22919 0.22962 0.23955 Eigenvalues --- 0.24129 0.24263 0.24399 0.24439 0.24995 Eigenvalues --- 0.25133 0.25789 0.25954 0.26933 0.28186 Eigenvalues --- 0.29351 0.30189 0.30785 0.31826 0.32559 Eigenvalues --- 0.33296 0.34062 0.34415 0.35005 0.35111 Eigenvalues --- 0.35296 0.35328 0.35405 0.35411 0.35475 Eigenvalues --- 0.35543 0.35623 0.35788 0.35827 0.35976 Eigenvalues --- 0.36119 0.36403 0.36821 0.40450 0.42247 Eigenvalues --- 0.42764 0.43702 0.44285 0.46031 0.46561 Eigenvalues --- 0.46922 0.47870 0.48345 0.49493 0.50134 Eigenvalues --- 0.51034 0.51549 0.52296 0.52821 0.53394 Eigenvalues --- 0.56215 0.56508 0.57151 0.58915 0.61114 Eigenvalues --- 0.64944 0.67538 1.33831 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.08792522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29077 0.70923 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00001 3.13999 D5 -0.81322 -0.00000 0.00001 -0.00001 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00001 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00001 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00001 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00001 -0.00000 -3.02767 D22 1.18541 -0.00000 -0.00001 0.00001 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00002 0.00002 -0.00000 2.25191 D24 0.09528 -0.00000 -0.00002 0.00002 -0.00000 0.09528 D25 -1.97483 -0.00000 -0.00002 0.00002 -0.00000 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00000 0.00000 -2.85305 D48 0.30298 0.00000 0.00001 -0.00000 0.00000 0.30299 D49 -0.25773 0.00000 0.00001 -0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00001 -0.00000 0.00000 2.32127 D52 -0.80589 -0.00000 0.00001 -0.00000 0.00000 -0.80588 D53 0.03129 0.00000 -0.00001 0.00001 -0.00000 0.03128 D54 3.04262 0.00000 -0.00001 0.00000 -0.00000 3.04262 D55 -2.52023 -0.00000 -0.00001 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00001 0.00000 -0.00000 0.49110 D57 1.19206 -0.00000 -0.00001 0.00001 -0.00001 1.19205 D58 -2.07980 -0.00000 -0.00001 0.00001 -0.00000 -2.07980 D59 -0.21469 0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56660 0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 0.00000 0.00001 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 -0.00001 0.00001 -0.00000 -0.09141 D76 3.02310 -0.00000 -0.00002 0.00001 -0.00000 3.02310 D77 1.24750 0.00000 -0.00001 0.00001 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00001 0.00001 -0.00000 -1.92117 D79 -2.68798 0.00000 -0.00001 0.00001 -0.00000 -2.68798 D80 0.42654 -0.00000 -0.00002 0.00001 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00000 0.00001 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 3.14157 0.00000 0.00005 0.00000 0.00006 -3.14156 D86 -0.00003 0.00000 0.00005 0.00001 0.00006 0.00002 D87 -0.00071 0.00000 0.00006 0.00001 0.00006 -0.00065 D88 3.14087 0.00000 0.00005 0.00001 0.00006 3.14093 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00028 0.00000 0.00001 0.00000 0.00001 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14130 0.00000 0.00001 0.00000 0.00001 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14151 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00001 0.00000 -0.00001 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.032927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732459 5.276433 7.318770 2 9 0 -1.124404 7.878704 3.771776 3 9 0 3.833933 9.718398 3.960063 4 8 0 3.139077 5.677521 4.877582 5 1 0 3.376412 5.429724 3.957975 6 7 0 5.319158 7.406063 0.969661 7 7 0 4.495489 6.001711 2.519264 8 7 0 4.997229 7.112998 3.110243 9 7 0 2.016845 7.547585 8.471756 10 7 0 -0.447701 9.373964 15.437935 11 6 0 4.708876 6.227697 1.237358 12 6 0 5.478518 7.936202 2.169393 13 6 0 4.933970 7.260243 4.555035 14 6 0 3.530279 6.987451 5.059165 15 6 0 2.380735 8.044583 4.920327 16 6 0 1.044457 7.520396 4.566189 17 6 0 0.090680 8.348033 4.105453 18 6 0 0.283310 9.778590 4.194142 19 6 0 1.558799 10.217521 4.182709 20 6 0 2.589544 9.395962 4.384073 21 6 0 3.039330 7.615316 6.291258 22 6 0 2.290206 6.928044 7.363106 23 6 0 1.089571 5.482287 8.895308 24 6 0 1.332997 6.743725 9.357240 25 6 0 0.942553 7.293528 10.668601 26 6 0 0.246935 6.522299 11.606544 27 6 0 -0.112758 7.051939 12.832775 28 6 0 0.221303 8.374066 13.142942 29 6 0 0.915951 9.154772 12.215120 30 6 0 1.270517 8.614381 10.990994 31 6 0 -0.148950 8.927362 14.412680 32 1 0 4.414242 5.518379 0.477272 33 1 0 5.925174 8.892199 2.399017 34 1 0 0.837595 6.466771 4.694189 35 1 0 -0.579340 10.398793 4.431512 36 1 0 3.646335 8.420481 6.691198 37 1 0 0.579845 4.667487 9.386910 38 1 0 -0.019765 5.495980 11.383279 39 1 0 -0.651430 6.446395 13.552213 40 1 0 1.174689 10.179400 12.455794 41 1 0 1.808528 9.212744 10.266873 42 1 0 5.278488 8.256955 4.810767 43 1 0 5.595319 6.522913 5.016537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952155 5.291977 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127330 4.313010 0.981533 0.000000 6 N 7.596770 7.042352 4.061440 4.797130 4.075561 7 N 5.585304 6.055996 4.040708 2.739820 1.910339 8 N 5.634128 6.204701 2.977173 2.938845 2.485782 9 N 2.562885 5.662764 5.326313 4.204121 5.167976 10 N 9.352203 11.781044 12.255308 11.749457 12.726758 11 C 6.837217 6.570864 4.512609 4.002274 3.132728 12 C 6.900972 6.794815 3.014529 4.231892 3.728312 13 C 4.671553 6.140023 2.758006 2.414682 2.476544 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958882 16 C 3.617377 2.337399 3.602745 2.807238 3.190431 17 C 4.738731 1.344633 3.988857 4.125596 4.397081 18 C 5.668575 2.402003 3.558839 5.043933 5.341881 19 C 5.854859 3.583086 2.339856 4.857131 5.126131 20 C 5.130064 4.058372 1.353608 3.791088 4.065928 21 C 2.869507 4.873792 3.238644 2.400726 3.214755 22 C 1.743808 5.045887 4.663675 2.908990 3.875529 23 C 1.714979 6.074132 7.059235 4.514501 5.441476 24 C 2.543202 6.206803 6.650780 4.946318 5.920660 25 C 3.989234 7.223637 7.697048 6.400945 7.377664 26 C 4.705738 8.068705 9.030519 7.372725 8.335944 27 C 6.079597 9.154708 10.070322 8.703365 9.673053 28 C 6.767562 9.480246 9.959095 9.170656 10.148274 29 C 6.299400 8.779605 8.773725 8.418613 9.386709 30 C 4.984026 7.641595 7.564650 7.034947 8.002511 31 C 8.197106 10.736854 11.213665 10.596730 11.574217 32 H 7.352318 6.863052 5.486962 4.584113 3.633214 33 H 7.406523 7.253150 2.737290 4.923390 4.573322 34 H 3.017633 2.587245 4.482194 2.439953 2.839555 35 H 6.318167 2.661427 4.490231 6.026277 6.368976 36 H 3.733873 5.619297 3.029666 3.327213 4.060542 37 H 2.444696 6.689254 8.096385 5.282412 6.154277 38 H 4.431560 8.051868 9.369308 7.234317 8.165387 39 H 6.775511 9.896068 11.083042 9.497807 10.454976 40 H 7.123146 9.273144 8.914120 9.030783 9.980979 41 H 4.918500 7.250382 6.643327 6.581233 7.521416 42 H 5.267629 6.497661 2.224017 3.351869 3.512604 43 H 4.666441 6.967228 3.798650 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630653 6.149584 0.000000 10 N 15.699053 14.237250 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200971 14.602789 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483232 2.890400 2.442540 3.774919 11.368318 15 C 4.964856 3.796131 3.315162 3.604451 10.972118 16 C 5.587589 4.290213 4.232039 4.024889 11.129111 17 C 6.169075 5.236752 5.156547 4.838949 11.391555 18 C 6.433189 5.900210 5.522793 5.126452 11.274794 19 C 5.689312 5.400393 4.755107 5.072897 11.463758 20 C 4.802989 4.316374 3.554085 4.522569 11.463560 21 C 5.793168 4.353396 3.768892 2.409281 9.945548 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247346 7.169100 2.303191 7.766230 24 C 9.310191 7.570328 7.251754 1.377650 6.860313 25 C 10.641277 8.983531 8.579147 2.458612 5.385868 26 C 11.817435 10.044894 9.751993 3.743086 4.826393 27 C 13.052378 11.344929 10.983776 4.878459 3.505831 28 C 13.233061 11.694411 11.182791 5.072181 2.591208 29 C 12.202728 10.805763 10.184521 4.219928 3.506298 30 C 10.875598 9.433806 8.845833 2.835775 4.827477 31 C 14.592097 13.098992 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345827 14.520985 34 H 5.902439 4.280978 4.497672 4.102293 11.204100 35 H 7.465462 6.981755 6.606082 5.585081 11.054816 36 H 6.046765 4.896585 4.044461 2.566627 9.704415 37 H 10.040466 8.017293 8.055455 3.346257 7.734448 38 H 11.857317 9.960625 9.809593 4.102905 5.626910 39 H 13.960283 12.182548 11.890603 5.843231 3.488282 40 H 12.521951 11.278981 10.552438 4.848529 3.489133 41 H 10.100830 8.806585 8.111356 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123270 43 H 4.151316 2.778066 2.083236 5.078776 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720761 4.144351 2.695855 1.567882 0.000000 16 C 5.116655 5.057512 3.898219 2.589665 1.478454 17 C 5.835198 5.739925 4.984262 3.819894 2.449583 18 C 6.398207 5.872324 5.301033 4.368240 2.816614 19 C 5.875098 4.962062 4.502876 3.884360 2.437482 20 C 4.942802 3.921974 3.175982 2.672388 1.468807 21 C 5.500435 4.800248 2.594264 1.467412 1.580338 22 C 6.623084 6.177084 3.871060 2.617146 2.687382 23 C 8.502894 8.397767 6.064528 4.789423 4.902340 24 C 8.808822 8.382869 6.024531 4.833312 4.740905 25 C 10.211245 9.655286 7.301247 6.185126 5.972864 26 C 11.292287 10.882482 8.499214 7.339271 7.181640 27 C 12.584961 12.072780 9.697104 8.585155 8.355219 28 C 12.903028 12.175747 9.859106 8.844177 8.507825 29 C 11.977701 11.100386 8.854977 7.920839 7.522773 30 C 10.613764 9.797338 7.528355 6.552863 6.197600 31 C 14.299503 13.511065 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054624 4.431535 34 H 5.195542 5.483794 4.174836 2.766743 2.218539 35 H 7.454253 6.919478 6.345261 5.377747 3.813566 36 H 5.973414 4.902871 2.750881 2.174989 2.208851 37 H 9.268137 9.315259 7.001985 5.728584 5.882036 38 H 11.217628 11.003704 8.618412 7.404169 7.350342 39 H 13.432661 13.014007 10.621123 9.482157 9.287501 40 H 12.408052 11.373870 9.223646 8.393299 7.924345 41 H 9.942569 8.981512 6.797480 5.919170 5.502506 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892959 3.180764 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083294 3.661887 2.647709 22 C 3.118576 4.179305 4.711218 4.633631 3.880059 23 C 4.785102 5.670361 6.419442 6.697104 6.157760 24 C 4.862165 5.630135 6.080282 6.236506 5.774570 25 C 6.107478 6.701684 6.966258 7.141168 6.828477 26 C 7.155337 7.721664 8.096200 8.395771 8.118488 27 C 8.360325 8.825383 9.067385 9.361552 9.174826 28 C 8.658350 9.038470 9.058562 9.245160 9.130751 29 C 7.822650 8.191373 8.070036 8.127873 8.011515 30 C 6.521198 6.990967 6.966143 7.000421 6.782484 31 C 10.017842 10.326276 10.263038 10.451470 10.406339 32 H 5.664164 6.313781 7.002079 6.630667 5.798989 33 H 5.513608 6.103225 5.986550 4.899312 3.914161 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725543 2.718675 37 H 5.620881 6.455965 7.292198 7.671045 7.171174 38 H 7.190518 7.817490 8.373547 8.754028 8.426579 39 H 9.207504 9.664793 9.977512 10.338960 10.161626 40 H 8.326652 8.617260 8.319261 8.282084 8.232148 41 H 5.995469 6.454597 6.286854 6.171628 5.937245 42 H 4.304574 5.236327 5.258080 4.251395 2.951242 43 H 4.680612 5.870450 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911780 33 H 5.010795 6.458566 8.787056 8.609349 9.786127 34 H 2.952529 3.073431 4.322280 4.697465 6.032259 35 H 4.929621 5.373512 6.847099 6.424900 7.131627 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207028 7.351378 43 H 3.057995 4.073608 6.035688 6.087516 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247791 13.643858 12.776481 11.402042 33 H 11.074176 12.194527 12.175160 11.023481 9.775739 34 H 6.937768 8.214754 8.683261 7.987234 6.667039 35 H 8.197013 9.055404 8.979396 8.022969 7.045062 36 H 6.270538 7.329574 7.304656 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740135 9.747512 8.640733 7.374740 43 H 8.487249 9.693069 9.916918 8.980132 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461958 4.166375 0.000000 34 H 10.073572 5.610190 6.085555 0.000000 35 H 10.098220 8.024357 6.979223 4.187780 0.000000 36 H 8.618724 6.901069 4.882462 3.961572 5.184228 37 H 6.628427 9.736953 9.759681 5.032444 7.664695 38 H 4.579120 11.772931 11.295732 6.813328 8.525125 39 H 2.673591 14.052627 13.176777 8.982327 9.940514 40 H 2.673766 13.255369 11.196550 8.610445 8.216681 41 H 4.593569 10.783059 8.885532 6.287916 6.415610 42 H 11.050035 5.198643 2.576484 4.789560 6.248636 43 H 11.272333 4.796765 3.545946 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243083 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097642 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882139 10.717040 8.887261 43 H 3.194337 6.906355 8.550974 10.577593 9.394381 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010064 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980312448 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000043 0.000033 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1738. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3269 1784. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000964 0.000000125 -0.000000519 2 9 0.000000600 0.000001922 -0.000000480 3 9 0.000001359 -0.000000120 0.000000664 4 8 -0.000000487 0.000000004 -0.000000142 5 1 -0.000000392 0.000000058 -0.000000264 6 7 0.000000848 -0.000000184 0.000000525 7 7 0.000000061 -0.000000158 0.000000087 8 7 0.000000482 -0.000000434 0.000000387 9 7 -0.000000290 -0.000000238 -0.000000052 10 7 -0.000000634 -0.000000566 -0.000000084 11 6 0.000000375 0.000000103 0.000000100 12 6 0.000000858 -0.000000395 0.000000547 13 6 0.000000203 -0.000000697 0.000000385 14 6 0.000000153 -0.000000054 0.000000123 15 6 0.000000380 0.000000179 0.000000080 16 6 0.000000391 0.000000866 -0.000000179 17 6 0.000000779 0.000001445 -0.000000175 18 6 0.000001290 0.000001220 0.000000111 19 6 0.000001446 0.000000810 0.000000379 20 6 0.000001174 0.000000275 0.000000491 21 6 0.000000121 -0.000000286 0.000000171 22 6 -0.000000368 -0.000000122 -0.000000154 23 6 -0.000001221 0.000000041 -0.000000566 24 6 -0.000000697 -0.000000118 -0.000000285 25 6 -0.000000735 -0.000000229 -0.000000256 26 6 -0.000001197 -0.000000117 -0.000000475 27 6 -0.000001159 -0.000000232 -0.000000503 28 6 -0.000000668 -0.000000382 -0.000000170 29 6 -0.000000222 -0.000000525 0.000000072 30 6 -0.000000228 -0.000000367 0.000000071 31 6 -0.000000674 -0.000000479 -0.000000096 32 1 0.000000202 0.000000306 -0.000000024 33 1 0.000001262 -0.000000666 0.000000838 34 1 -0.000000094 0.000000985 -0.000000426 35 1 0.000001545 0.000001574 0.000000085 36 1 0.000000370 -0.000000568 0.000000365 37 1 -0.000001558 0.000000162 -0.000000800 38 1 -0.000001563 0.000000041 -0.000000745 39 1 -0.000001535 -0.000000121 -0.000000664 40 1 0.000000176 -0.000000650 0.000000344 41 1 0.000000131 -0.000000502 0.000000263 42 1 0.000000616 -0.000000874 0.000000624 43 1 -0.000000133 -0.000001034 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000019 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 44 DE= -6.82D-12 DEPred=-2.03D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00044 0.00181 0.00274 0.00380 0.00989 Eigenvalues --- 0.01227 0.01490 0.01517 0.01536 0.01816 Eigenvalues --- 0.01854 0.01907 0.01953 0.02044 0.02101 Eigenvalues --- 0.02121 0.02170 0.02176 0.02208 0.02214 Eigenvalues --- 0.02229 0.02235 0.02242 0.02247 0.02382 Eigenvalues --- 0.02454 0.02528 0.02557 0.02600 0.02615 Eigenvalues --- 0.02856 0.03613 0.04403 0.05319 0.05474 Eigenvalues --- 0.05722 0.05846 0.06376 0.06640 0.07497 Eigenvalues --- 0.08254 0.08629 0.09165 0.10129 0.12468 Eigenvalues --- 0.13020 0.14935 0.15835 0.15900 0.15978 Eigenvalues --- 0.15998 0.16001 0.16009 0.16013 0.16142 Eigenvalues --- 0.16596 0.17686 0.20123 0.20641 0.21108 Eigenvalues --- 0.22037 0.22606 0.22922 0.22967 0.23955 Eigenvalues --- 0.24124 0.24273 0.24388 0.24448 0.24997 Eigenvalues --- 0.25134 0.25796 0.25946 0.26968 0.28097 Eigenvalues --- 0.29299 0.30184 0.30754 0.31774 0.32573 Eigenvalues --- 0.33304 0.34078 0.34407 0.35004 0.35111 Eigenvalues --- 0.35289 0.35327 0.35402 0.35413 0.35475 Eigenvalues --- 0.35544 0.35623 0.35791 0.35828 0.35976 Eigenvalues --- 0.36126 0.36402 0.36841 0.40458 0.42249 Eigenvalues --- 0.42763 0.43988 0.44269 0.46035 0.46517 Eigenvalues --- 0.46918 0.47826 0.48343 0.49439 0.50115 Eigenvalues --- 0.51000 0.51394 0.52327 0.52833 0.53422 Eigenvalues --- 0.56212 0.56480 0.57121 0.58898 0.61161 Eigenvalues --- 0.64937 0.67640 1.33423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.85364044D-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: 0.68460 0.31540 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81323 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 -0.00000 0.00000 -0.00001 -0.00001 2.25190 D24 0.09528 -0.00000 0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00001 -0.00000 0.03128 D54 3.04262 0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00001 -0.00000 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19205 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00000 -2.07980 D59 -0.21469 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00001 -0.00001 -0.09142 D76 3.02310 -0.00000 0.00000 -0.00001 -0.00001 3.02310 D77 1.24750 -0.00000 0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68798 -0.00000 0.00000 -0.00001 -0.00001 -2.68798 D80 0.42653 -0.00000 0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D86 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 D87 -0.00065 -0.00000 -0.00002 -0.00000 -0.00002 -0.00067 D88 3.14093 -0.00000 -0.00002 -0.00000 -0.00002 3.14091 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.658803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276437 7.318768 2 9 0 -1.124402 7.878688 3.771756 3 9 0 3.833927 9.718402 3.960070 4 8 0 3.139080 5.677523 4.877584 5 1 0 3.376420 5.429723 3.957980 6 7 0 5.319156 7.406067 0.969665 7 7 0 4.495502 6.001710 2.519271 8 7 0 4.997232 7.113002 3.110248 9 7 0 2.016840 7.547587 8.471756 10 7 0 -0.447681 9.373959 15.437946 11 6 0 4.708886 6.227696 1.237364 12 6 0 5.478512 7.936210 2.169397 13 6 0 4.933969 7.260249 4.555040 14 6 0 3.530277 6.987454 5.059167 15 6 0 2.380730 8.044583 4.920324 16 6 0 1.044456 7.520390 4.566181 17 6 0 0.090678 8.348023 4.105438 18 6 0 0.283303 9.778580 4.194123 19 6 0 1.558790 10.217517 4.182697 20 6 0 2.589536 9.395962 4.384070 21 6 0 3.039323 7.615320 6.291257 22 6 0 2.290200 6.928047 7.363105 23 6 0 1.089565 5.482290 8.895308 24 6 0 1.332992 6.743728 9.357240 25 6 0 0.942552 7.293529 10.668602 26 6 0 0.246916 6.522307 11.606538 27 6 0 -0.112772 7.051945 12.832770 28 6 0 0.221312 8.374064 13.142947 29 6 0 0.915978 9.154763 12.215134 30 6 0 1.270539 8.614375 10.991005 31 6 0 -0.148934 8.927358 14.412689 32 1 0 4.414259 5.518374 0.477280 33 1 0 5.925159 8.892212 2.399019 34 1 0 0.837596 6.466765 4.694183 35 1 0 -0.579351 10.398780 4.431485 36 1 0 3.646324 8.420488 6.691197 37 1 0 0.579842 4.667489 9.386910 38 1 0 -0.019804 5.495995 11.383264 39 1 0 -0.651458 6.446407 13.552202 40 1 0 1.174735 10.179385 12.455816 41 1 0 1.808564 9.212732 10.266890 42 1 0 5.278484 8.256962 4.810771 43 1 0 5.595318 6.522921 5.016544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127329 4.313013 0.981533 0.000000 6 N 7.596768 7.042338 4.061443 4.797127 4.075559 7 N 5.585306 6.055996 4.040716 2.739821 1.910339 8 N 5.634129 6.204697 2.977177 2.938845 2.485781 9 N 2.562885 5.662776 5.326308 4.204121 5.167976 10 N 9.352203 11.781077 12.255303 11.749457 12.726758 11 C 6.837217 6.570858 4.512617 4.002273 3.132727 12 C 6.900970 6.794802 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958884 16 C 3.617375 2.337399 3.602746 2.807237 3.190431 17 C 4.738729 1.344633 3.988858 4.125595 4.397080 18 C 5.668574 2.402002 3.558839 5.043932 5.341880 19 C 5.854859 3.583086 2.339856 4.857132 5.126133 20 C 5.130062 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045891 4.663671 2.908990 3.875529 23 C 1.714979 6.074139 7.059231 4.514502 5.441477 24 C 2.543202 6.206815 6.650775 4.946318 5.920660 25 C 3.989234 7.223656 7.697043 6.400945 7.377665 26 C 4.705739 8.068711 9.030512 7.372726 8.335945 27 C 6.079597 9.154719 10.070315 8.703365 9.673054 28 C 6.767562 9.480273 9.959090 9.170656 10.148275 29 C 6.299400 8.779644 8.773722 8.418612 9.386708 30 C 4.984026 7.641632 7.564647 7.034946 8.002511 31 C 8.197106 10.736885 11.213660 10.596730 11.574217 32 H 7.352319 6.863048 5.486971 4.584113 3.633214 33 H 7.406521 7.253133 2.737283 4.923388 4.573320 34 H 3.017630 2.587245 4.482195 2.439952 2.839556 35 H 6.318168 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029658 3.327213 4.060541 37 H 2.444696 6.689261 8.096381 5.282413 6.154278 38 H 4.431561 8.051858 9.369300 7.234319 8.165389 39 H 6.775511 9.896072 11.083034 9.497808 10.454977 40 H 7.123146 9.273194 8.914119 9.030781 9.980978 41 H 4.918500 7.250430 6.643326 6.581231 7.521415 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699049 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323456 14 C 4.483229 2.890401 2.442540 3.774918 11.368316 15 C 4.964852 3.796136 3.315162 3.604454 10.972124 16 C 5.587581 4.290216 4.232038 4.024895 11.129126 17 C 6.169063 5.236753 5.156544 4.838959 11.391581 18 C 6.433177 5.900212 5.522790 5.126463 11.274822 19 C 5.689303 5.400397 4.755106 5.072904 11.463776 20 C 4.802985 4.316379 3.554086 4.522570 11.463566 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044896 9.751993 3.743086 4.826393 27 C 13.052376 11.344931 10.983775 4.878459 3.505831 28 C 13.233058 11.694412 11.182788 5.072181 2.591208 29 C 12.202724 10.805762 10.184516 4.219928 3.506298 30 C 10.875595 9.433805 8.845829 2.835775 4.827477 31 C 14.592094 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902432 4.280981 4.497671 4.102298 11.204113 35 H 7.465448 6.981757 6.606079 5.585096 11.054853 36 H 6.046762 4.896586 4.044461 2.566625 9.704412 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960628 9.809595 4.102905 5.626910 39 H 13.960280 12.182550 11.890604 5.843231 3.488282 40 H 12.521948 11.278980 10.552432 4.848529 3.489133 41 H 10.100826 8.806583 8.111350 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123263 43 H 4.151318 2.778062 2.083235 5.078773 12.379494 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567883 0.000000 16 C 5.116653 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739913 4.984261 3.819894 2.449582 18 C 6.398202 5.872312 5.301032 4.368240 2.816614 19 C 5.875097 4.962052 4.502877 3.884362 2.437483 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502895 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024529 4.833312 4.740907 25 C 10.211245 9.655282 7.301244 6.185125 5.972867 26 C 11.292287 10.882479 8.499215 7.339271 7.181639 27 C 12.584960 12.072776 9.697103 8.585155 8.355219 28 C 12.903028 12.175742 9.859101 8.844176 8.507830 29 C 11.977701 11.100380 8.854969 7.920837 7.522782 30 C 10.613764 9.797332 7.528348 6.552862 6.197609 31 C 14.299503 13.511059 11.215543 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454248 6.919466 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003703 8.618416 7.404170 7.350337 39 H 13.432661 13.014005 10.621124 9.482157 9.287500 40 H 12.408051 11.373863 9.223636 8.393296 7.924357 41 H 9.942568 8.981505 6.797469 5.919168 5.502519 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118578 4.179309 4.711223 4.633634 3.880058 23 C 4.785104 5.670366 6.419447 6.697107 6.157760 24 C 4.862170 5.630145 6.080292 6.236513 5.774571 25 C 6.107486 6.701699 6.966274 7.141178 6.828479 26 C 7.155338 7.721667 8.096205 8.395773 8.118485 27 C 8.360330 8.825392 9.067395 9.361556 9.174826 28 C 8.658363 9.038491 9.058585 9.245175 9.130755 29 C 7.822670 8.191405 8.070071 8.127897 8.011525 30 C 6.521218 6.990998 6.966177 7.000444 6.782494 31 C 10.017856 10.326299 10.263064 10.451486 10.406344 32 H 5.664164 6.313779 7.002077 6.630668 5.798993 33 H 5.513597 6.103210 5.986533 4.899297 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725545 2.718673 37 H 5.620884 6.455971 7.292203 7.671048 7.171174 38 H 7.190510 7.817482 8.373539 8.754021 8.426572 39 H 9.207504 9.664795 9.977515 10.338960 10.161622 40 H 8.326678 8.617301 8.319307 8.282116 8.232162 41 H 5.995496 6.454638 6.286900 6.171660 5.937261 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010790 6.458561 8.787053 8.609345 9.786121 34 H 2.952529 3.073432 4.322282 4.697470 6.032266 35 H 4.929626 5.373519 6.847107 6.424915 7.131648 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035688 6.087514 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776483 11.402044 33 H 11.074172 12.194522 12.175152 11.023472 9.775730 34 H 6.937768 8.214757 8.683272 7.987251 6.667056 35 H 8.197021 9.055418 8.979428 8.023016 7.045105 36 H 6.270538 7.329573 7.304653 6.205468 4.916330 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740133 9.747506 8.640724 7.374732 43 H 8.487251 9.693068 9.916910 8.980118 7.666295 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073585 5.610191 6.085546 0.000000 35 H 10.098256 8.024354 6.979206 4.187780 0.000000 36 H 8.618721 6.901069 4.882458 3.961572 5.184233 37 H 6.628427 9.736954 9.759678 5.032446 7.664703 38 H 4.579120 11.772931 11.295730 6.813320 8.525117 39 H 2.673591 14.052627 13.176773 8.982327 9.940520 40 H 2.673766 13.255371 11.196540 8.610468 8.216741 41 H 4.593569 10.783061 8.885521 6.287939 6.415669 42 H 11.050029 5.198644 2.576485 4.789561 6.248638 43 H 11.272324 4.796763 3.545951 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514085 6.336646 4.950902 4.297927 0.000000 41 H 4.097634 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476805 8.882143 10.717041 8.887249 43 H 3.194338 6.906355 8.550982 10.577596 9.394363 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010045 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977840412 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000006 -0.000006 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000998 0.000000097 -0.000000501 2 9 0.000000646 0.000001944 -0.000000459 3 9 0.000001242 -0.000000161 0.000000693 4 8 -0.000000471 -0.000000067 -0.000000207 5 1 -0.000000404 0.000000083 -0.000000200 6 7 0.000000894 -0.000000154 0.000000482 7 7 0.000000020 -0.000000086 0.000000071 8 7 0.000000423 -0.000000438 0.000000344 9 7 -0.000000268 -0.000000234 0.000000015 10 7 -0.000000634 -0.000000583 -0.000000155 11 6 0.000000359 0.000000046 0.000000142 12 6 0.000000913 -0.000000435 0.000000616 13 6 0.000000268 -0.000000671 0.000000376 14 6 0.000000061 -0.000000144 0.000000062 15 6 0.000000545 0.000000321 0.000000109 16 6 0.000000331 0.000000880 -0.000000213 17 6 0.000000685 0.000001277 -0.000000192 18 6 0.000001358 0.000001382 0.000000090 19 6 0.000001618 0.000000576 0.000000481 20 6 0.000001150 0.000000469 0.000000286 21 6 0.000000084 -0.000000205 0.000000187 22 6 -0.000000323 -0.000000160 -0.000000084 23 6 -0.000001168 0.000000064 -0.000000534 24 6 -0.000000741 -0.000000142 -0.000000324 25 6 -0.000000724 -0.000000233 -0.000000242 26 6 -0.000001142 -0.000000113 -0.000000528 27 6 -0.000001171 -0.000000360 -0.000000514 28 6 -0.000000649 -0.000000428 -0.000000264 29 6 -0.000000165 -0.000000434 -0.000000028 30 6 -0.000000257 -0.000000422 0.000000023 31 6 -0.000000738 -0.000000377 0.000000173 32 1 0.000000176 0.000000316 -0.000000037 33 1 0.000001256 -0.000000681 0.000000840 34 1 -0.000000100 0.000000925 -0.000000425 35 1 0.000001490 0.000001597 0.000000125 36 1 0.000000381 -0.000000557 0.000000398 37 1 -0.000001578 0.000000181 -0.000000814 38 1 -0.000001531 0.000000031 -0.000000727 39 1 -0.000001508 -0.000000132 -0.000000631 40 1 0.000000124 -0.000000618 0.000000336 41 1 0.000000083 -0.000000484 0.000000255 42 1 0.000000611 -0.000000852 0.000000626 43 1 -0.000000145 -0.000001019 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 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 0.000000241 RMS 0.000000050 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 45 DE= -2.32D-11 DEPred=-4.66D-12 R= 4.98D+00 Trust test= 4.98D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00050 0.00178 0.00227 0.00371 0.00972 Eigenvalues --- 0.01231 0.01488 0.01506 0.01539 0.01816 Eigenvalues --- 0.01854 0.01907 0.01956 0.02043 0.02101 Eigenvalues --- 0.02121 0.02170 0.02177 0.02210 0.02213 Eigenvalues --- 0.02229 0.02234 0.02239 0.02246 0.02375 Eigenvalues --- 0.02451 0.02528 0.02558 0.02599 0.02615 Eigenvalues --- 0.02842 0.03629 0.04497 0.05322 0.05493 Eigenvalues --- 0.05728 0.05840 0.06401 0.06670 0.07501 Eigenvalues --- 0.08279 0.08601 0.09146 0.10173 0.12507 Eigenvalues --- 0.12989 0.14892 0.15826 0.15893 0.15979 Eigenvalues --- 0.15990 0.16001 0.16006 0.16013 0.16139 Eigenvalues --- 0.16599 0.17694 0.20134 0.20604 0.21095 Eigenvalues --- 0.22037 0.22564 0.22905 0.22968 0.23957 Eigenvalues --- 0.24150 0.24275 0.24399 0.24454 0.24997 Eigenvalues --- 0.25143 0.25779 0.25955 0.26966 0.28119 Eigenvalues --- 0.29326 0.30175 0.30757 0.31815 0.32527 Eigenvalues --- 0.33290 0.34092 0.34409 0.35007 0.35101 Eigenvalues --- 0.35287 0.35328 0.35405 0.35409 0.35475 Eigenvalues --- 0.35548 0.35622 0.35791 0.35826 0.35973 Eigenvalues --- 0.36127 0.36307 0.36845 0.40510 0.42260 Eigenvalues --- 0.42763 0.43717 0.44335 0.46027 0.46534 Eigenvalues --- 0.46923 0.47878 0.48351 0.49502 0.50121 Eigenvalues --- 0.51034 0.51477 0.52305 0.52861 0.53403 Eigenvalues --- 0.56254 0.56424 0.57038 0.58897 0.61170 Eigenvalues --- 0.64937 0.67603 1.32568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.27245826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20544 0.79456 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00001 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00001 -0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00001 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00001 -0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 -0.00000 0.00000 -0.09141 D76 3.02310 0.00000 0.00001 -0.00000 0.00000 3.02310 D77 1.24750 0.00000 0.00000 0.00000 0.00000 1.24750 D78 -1.92117 0.00000 0.00000 -0.00000 0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 -0.00000 0.00000 -2.68798 D80 0.42653 0.00000 0.00000 -0.00000 0.00000 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00001 0.00000 0.00002 -3.14156 D86 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D87 -0.00067 0.00000 0.00002 0.00000 0.00002 -0.00065 D88 3.14091 0.00000 0.00002 0.00000 0.00002 3.14093 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.546212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732455 5.276435 7.318769 2 9 0 -1.124402 7.878701 3.771766 3 9 0 3.833933 9.718399 3.960068 4 8 0 3.139077 5.677522 4.877582 5 1 0 3.376414 5.429723 3.957977 6 7 0 5.319157 7.406065 0.969663 7 7 0 4.495494 6.001710 2.519267 8 7 0 4.997230 7.112999 3.110245 9 7 0 2.016842 7.547586 8.471756 10 7 0 -0.447693 9.373962 15.437940 11 6 0 4.708880 6.227696 1.237360 12 6 0 5.478515 7.936204 2.169395 13 6 0 4.933969 7.260244 4.555038 14 6 0 3.530278 6.987452 5.059166 15 6 0 2.380733 8.044583 4.920326 16 6 0 1.044457 7.520395 4.566185 17 6 0 0.090680 8.348031 4.105446 18 6 0 0.283309 9.778588 4.194133 19 6 0 1.558798 10.217520 4.182704 20 6 0 2.589542 9.395963 4.384073 21 6 0 3.039327 7.615318 6.291258 22 6 0 2.290203 6.928045 7.363105 23 6 0 1.089568 5.482288 8.895308 24 6 0 1.332994 6.743726 9.357240 25 6 0 0.942552 7.293528 10.668601 26 6 0 0.246932 6.522300 11.606544 27 6 0 -0.112759 7.051939 12.832775 28 6 0 0.221306 8.374065 13.142944 29 6 0 0.915957 9.154770 12.215124 30 6 0 1.270521 8.614380 10.990996 31 6 0 -0.148944 8.927360 14.412684 32 1 0 4.414248 5.518377 0.477275 33 1 0 5.925167 8.892203 2.399019 34 1 0 0.837594 6.466770 4.694186 35 1 0 -0.579342 10.398791 4.431500 36 1 0 3.646331 8.420483 6.691197 37 1 0 0.579843 4.667488 9.386910 38 1 0 -0.019772 5.495983 11.383277 39 1 0 -0.651433 6.446396 13.552213 40 1 0 1.174699 10.179397 12.455799 41 1 0 1.808534 9.212742 10.266876 42 1 0 5.278488 8.256956 4.810769 43 1 0 5.595318 6.522914 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744466 5.127330 4.313011 0.981533 0.000000 6 N 7.596769 7.042344 4.061441 4.797128 4.075560 7 N 5.585305 6.055996 4.040712 2.739821 1.910339 8 N 5.634128 6.204699 2.977175 2.938845 2.485782 9 N 2.562885 5.662770 5.326310 4.204121 5.167976 10 N 9.352203 11.781059 12.255305 11.749457 12.726758 11 C 6.837217 6.570861 4.512613 4.002273 3.132727 12 C 6.900971 6.794808 3.014528 4.231891 3.728311 13 C 4.671553 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617377 2.337399 3.602746 2.807238 3.190431 17 C 4.738732 1.344633 3.988857 4.125596 4.397080 18 C 5.668576 2.402002 3.558839 5.043932 5.341880 19 C 5.854860 3.583086 2.339856 4.857131 5.126132 20 C 5.130064 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045889 4.663672 2.908990 3.875529 23 C 1.714979 6.074137 7.059233 4.514501 5.441476 24 C 2.543202 6.206810 6.650777 4.946318 5.920660 25 C 3.989234 7.223647 7.697045 6.400945 7.377664 26 C 4.705739 8.068713 9.030516 7.372725 8.335944 27 C 6.079597 9.154717 10.070319 8.703365 9.673053 28 C 6.767562 9.480258 9.959092 9.170656 10.148274 29 C 6.299400 8.779619 8.773723 8.418612 9.386709 30 C 4.984026 7.641608 7.564647 7.034946 8.002511 31 C 8.197106 10.736868 11.213662 10.596730 11.574217 32 H 7.352318 6.863050 5.486966 4.584113 3.633214 33 H 7.406522 7.253141 2.737286 4.923389 4.573321 34 H 3.017633 2.587245 4.482194 2.439953 2.839555 35 H 6.318169 2.661426 4.490231 6.026277 6.368976 36 H 3.733873 5.619297 3.029662 3.327213 4.060541 37 H 2.444696 6.689259 8.096383 5.282412 6.154277 38 H 4.431560 8.051873 9.369305 7.234317 8.165388 39 H 6.775511 9.896077 11.083039 9.497807 10.454977 40 H 7.123146 9.273160 8.914117 9.030782 9.980978 41 H 4.918500 7.250396 6.643325 6.581232 7.521415 42 H 5.267629 6.497662 2.224016 3.351869 3.512604 43 H 4.666441 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699051 14.237250 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964854 3.796134 3.315162 3.604452 10.972121 16 C 5.587584 4.290214 4.232039 4.024892 11.129118 17 C 6.169068 5.236753 5.156546 4.838954 11.391567 18 C 6.433182 5.900211 5.522792 5.126457 11.274807 19 C 5.689307 5.400395 4.755107 5.072901 11.463766 20 C 4.802987 4.316377 3.554085 4.522570 11.463562 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251754 1.377650 6.860313 25 C 10.641275 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044894 9.751992 3.743086 4.826393 27 C 13.052377 11.344930 10.983775 4.878459 3.505831 28 C 13.233060 11.694412 11.182789 5.072181 2.591208 29 C 12.202726 10.805763 10.184519 4.219928 3.506298 30 C 10.875596 9.433806 8.845832 2.835775 4.827477 31 C 14.592096 13.098992 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345825 14.520981 34 H 5.902435 4.280980 4.497672 4.102295 11.204105 35 H 7.465454 6.981756 6.606081 5.585088 11.054833 36 H 6.046763 4.896585 4.044461 2.566626 9.704414 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960626 9.809593 4.102905 5.626911 39 H 13.960281 12.182549 11.890603 5.843231 3.488282 40 H 12.521949 11.278981 10.552437 4.848529 3.489133 41 H 10.100828 8.806585 8.111355 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123267 43 H 4.151317 2.778064 2.083235 5.078775 12.379500 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144348 2.695856 1.567882 0.000000 16 C 5.116653 5.057507 3.898219 2.589665 1.478453 17 C 5.835195 5.739919 4.984262 3.819894 2.449582 18 C 6.398204 5.872317 5.301033 4.368240 2.816614 19 C 5.875097 4.962056 4.502877 3.884361 2.437482 20 C 4.942803 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024530 4.833312 4.740906 25 C 10.211245 9.655284 7.301245 6.185125 5.972865 26 C 11.292287 10.882480 8.499213 7.339270 7.181641 27 C 12.584960 12.072778 9.697103 8.585155 8.355220 28 C 12.903028 12.175744 9.859104 8.844177 8.507827 29 C 11.977701 11.100383 8.854975 7.920838 7.522776 30 C 10.613764 9.797336 7.528353 6.552863 6.197602 31 C 14.299503 13.511062 11.215546 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054621 4.431531 34 H 5.195541 5.483790 4.174836 2.766743 2.218538 35 H 7.454250 6.919472 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003703 8.618412 7.404169 7.350342 39 H 13.432661 13.014005 10.621122 9.482157 9.287502 40 H 12.408051 11.373867 9.223643 8.393298 7.924348 41 H 9.942568 8.981510 6.797477 5.919169 5.502509 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118577 4.179307 4.711221 4.633633 3.880059 23 C 4.785104 5.670365 6.419446 6.697107 6.157761 24 C 4.862168 5.630141 6.080288 6.236510 5.774571 25 C 6.107482 6.701692 6.966266 7.141173 6.828478 26 C 7.155340 7.721670 8.096207 8.395775 8.118488 27 C 8.360330 8.825391 9.067393 9.361557 9.174827 28 C 8.658356 9.038480 9.058573 9.245167 9.130753 29 C 7.822657 8.191385 8.070048 8.127881 8.011518 30 C 6.521205 6.990978 6.966155 7.000429 6.782487 31 C 10.017849 10.326287 10.263050 10.451477 10.406341 32 H 5.664164 6.313779 7.002077 6.630667 5.798990 33 H 5.513602 6.103217 5.986541 4.899304 3.914155 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718674 37 H 5.620884 6.455970 7.292202 7.671048 7.171175 38 H 7.190520 7.817494 8.373551 8.754031 8.426579 39 H 9.207508 9.664800 9.977520 10.338965 10.161626 40 H 8.326660 8.617273 8.319275 8.282094 8.232151 41 H 5.995476 6.454609 6.286867 6.171637 5.937249 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010792 6.458563 8.787054 8.609347 9.786124 34 H 2.952529 3.073431 4.322282 4.697468 6.032262 35 H 4.929624 5.373516 6.847105 6.424908 7.131638 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207027 7.351376 43 H 3.057996 4.073608 6.035687 6.087514 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776482 11.402043 33 H 11.074174 12.194524 12.175156 11.023477 9.775735 34 H 6.937771 8.214757 8.683266 7.987240 6.667044 35 H 8.197022 9.055416 8.979411 8.022986 7.045077 36 H 6.270538 7.329574 7.304655 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631810 9.740133 9.747509 8.640730 7.374738 43 H 8.487248 9.693066 9.916914 8.980127 7.666304 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073578 5.610190 6.085550 0.000000 35 H 10.098237 8.024355 6.979214 4.187780 0.000000 36 H 8.618723 6.901069 4.882460 3.961572 5.184231 37 H 6.628427 9.736954 9.759679 5.032446 7.664701 38 H 4.579120 11.772931 11.295730 6.813329 8.525131 39 H 2.673591 14.052627 13.176774 8.982331 9.940525 40 H 2.673766 13.255369 11.196546 8.610452 8.216701 41 H 4.593569 10.783059 8.885527 6.287922 6.415628 42 H 11.050032 5.198643 2.576485 4.789561 6.248638 43 H 11.272329 4.796764 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097640 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882139 10.717039 8.887257 43 H 3.194338 6.906354 8.550974 10.577592 9.394376 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010059 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979103028 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1945 1828. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 586. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3104 2922. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000987 0.000000128 -0.000000516 2 9 0.000000596 0.000001915 -0.000000479 3 9 0.000001397 -0.000000087 0.000000653 4 8 -0.000000465 -0.000000031 -0.000000193 5 1 -0.000000395 0.000000066 -0.000000227 6 7 0.000000859 -0.000000158 0.000000476 7 7 0.000000063 -0.000000138 0.000000082 8 7 0.000000428 -0.000000421 0.000000396 9 7 -0.000000248 -0.000000248 -0.000000052 10 7 -0.000000637 -0.000000563 -0.000000079 11 6 0.000000377 0.000000074 0.000000123 12 6 0.000000887 -0.000000433 0.000000569 13 6 0.000000243 -0.000000691 0.000000375 14 6 0.000000071 -0.000000093 0.000000118 15 6 0.000000419 0.000000176 0.000000076 16 6 0.000000360 0.000000913 -0.000000193 17 6 0.000000831 0.000001399 -0.000000161 18 6 0.000001252 0.000001210 0.000000125 19 6 0.000001466 0.000000876 0.000000385 20 6 0.000001143 0.000000223 0.000000459 21 6 0.000000091 -0.000000260 0.000000185 22 6 -0.000000325 -0.000000137 -0.000000111 23 6 -0.000001176 0.000000034 -0.000000565 24 6 -0.000000737 -0.000000106 -0.000000288 25 6 -0.000000725 -0.000000221 -0.000000246 26 6 -0.000001194 -0.000000110 -0.000000509 27 6 -0.000001173 -0.000000215 -0.000000477 28 6 -0.000000669 -0.000000401 -0.000000177 29 6 -0.000000201 -0.000000507 0.000000093 30 6 -0.000000232 -0.000000409 0.000000056 31 6 -0.000000671 -0.000000482 -0.000000102 32 1 0.000000193 0.000000310 -0.000000027 33 1 0.000001247 -0.000000664 0.000000847 34 1 -0.000000092 0.000000980 -0.000000423 35 1 0.000001549 0.000001574 0.000000079 36 1 0.000000376 -0.000000556 0.000000383 37 1 -0.000001583 0.000000164 -0.000000802 38 1 -0.000001567 0.000000034 -0.000000749 39 1 -0.000001527 -0.000000120 -0.000000667 40 1 0.000000164 -0.000000651 0.000000337 41 1 0.000000120 -0.000000493 0.000000254 42 1 0.000000611 -0.000000857 0.000000625 43 1 -0.000000139 -0.000001023 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000097 RMS 0.000000016 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 46 DE= 2.96D-11 DEPred=-1.55D-11 R=-1.91D+00 Trust test=-1.91D+00 RLast= 3.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00042 0.00178 0.00280 0.00383 0.00988 Eigenvalues --- 0.01203 0.01489 0.01513 0.01534 0.01816 Eigenvalues --- 0.01857 0.01908 0.01954 0.02042 0.02101 Eigenvalues --- 0.02121 0.02170 0.02176 0.02206 0.02213 Eigenvalues --- 0.02221 0.02234 0.02242 0.02247 0.02386 Eigenvalues --- 0.02457 0.02528 0.02557 0.02599 0.02617 Eigenvalues --- 0.02847 0.03615 0.04405 0.05307 0.05481 Eigenvalues --- 0.05724 0.05849 0.06425 0.06631 0.07508 Eigenvalues --- 0.08173 0.08626 0.09168 0.10035 0.12426 Eigenvalues --- 0.13052 0.14912 0.15836 0.15903 0.15977 Eigenvalues --- 0.15999 0.16002 0.16009 0.16014 0.16130 Eigenvalues --- 0.16578 0.17643 0.20159 0.20652 0.21111 Eigenvalues --- 0.22038 0.22638 0.22924 0.22964 0.23954 Eigenvalues --- 0.24131 0.24285 0.24380 0.24476 0.24999 Eigenvalues --- 0.25140 0.25797 0.25961 0.27014 0.27983 Eigenvalues --- 0.29294 0.30189 0.30770 0.31709 0.32577 Eigenvalues --- 0.33315 0.34092 0.34401 0.35008 0.35106 Eigenvalues --- 0.35285 0.35327 0.35403 0.35412 0.35476 Eigenvalues --- 0.35549 0.35621 0.35793 0.35824 0.35974 Eigenvalues --- 0.36138 0.36325 0.36860 0.40473 0.42242 Eigenvalues --- 0.42762 0.43907 0.44315 0.46034 0.46519 Eigenvalues --- 0.46918 0.47785 0.48352 0.49404 0.50128 Eigenvalues --- 0.50925 0.51418 0.52333 0.52904 0.53385 Eigenvalues --- 0.56244 0.56403 0.57038 0.58907 0.61209 Eigenvalues --- 0.64928 0.67660 1.33485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.66606011D-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: 0.81968 0.18032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00000 3.02310 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D86 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D87 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D88 3.14093 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.017549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276435 7.318768 2 9 0 -1.124401 7.878698 3.771763 3 9 0 3.833932 9.718400 3.960070 4 8 0 3.139078 5.677522 4.877583 5 1 0 3.376416 5.429723 3.957978 6 7 0 5.319155 7.406066 0.969664 7 7 0 4.495497 6.001709 2.519268 8 7 0 4.997230 7.113000 3.110246 9 7 0 2.016842 7.547586 8.471756 10 7 0 -0.447690 9.373961 15.437941 11 6 0 4.708881 6.227696 1.237361 12 6 0 5.478513 7.936206 2.169395 13 6 0 4.933970 7.260245 4.555038 14 6 0 3.530278 6.987453 5.059166 15 6 0 2.380733 8.044583 4.920326 16 6 0 1.044457 7.520393 4.566184 17 6 0 0.090680 8.348029 4.105444 18 6 0 0.283308 9.778586 4.194131 19 6 0 1.558796 10.217520 4.182703 20 6 0 2.589541 9.395962 4.384073 21 6 0 3.039326 7.615318 6.291258 22 6 0 2.290203 6.928046 7.363106 23 6 0 1.089566 5.482289 8.895307 24 6 0 1.332994 6.743727 9.357240 25 6 0 0.942552 7.293528 10.668602 26 6 0 0.246928 6.522302 11.606543 27 6 0 -0.112762 7.051940 12.832774 28 6 0 0.221308 8.374065 13.142945 29 6 0 0.915961 9.154769 12.215126 30 6 0 1.270525 8.614379 10.990998 31 6 0 -0.148941 8.927360 14.412685 32 1 0 4.414250 5.518376 0.477277 33 1 0 5.925163 8.892206 2.399018 34 1 0 0.837595 6.466769 4.694185 35 1 0 -0.579344 10.398788 4.431495 36 1 0 3.646329 8.420484 6.691197 37 1 0 0.579841 4.667489 9.386909 38 1 0 -0.019779 5.495986 11.383274 39 1 0 -0.651438 6.446399 13.552211 40 1 0 1.174707 10.179394 12.455803 41 1 0 1.808540 9.212740 10.266879 42 1 0 5.278488 8.256957 4.810769 43 1 0 5.595318 6.522915 5.016541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845848 4.923949 4.201589 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596768 7.042340 4.061442 4.797128 4.075560 7 N 5.585305 6.055996 4.040714 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485782 9 N 2.562885 5.662772 5.326308 4.204121 5.167976 10 N 9.352203 11.781064 12.255303 11.749457 12.726758 11 C 6.837217 6.570858 4.512615 4.002273 3.132727 12 C 6.900970 6.794805 3.014528 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617376 2.337399 3.602746 2.807237 3.190431 17 C 4.738730 1.344633 3.988858 4.125595 4.397080 18 C 5.668575 2.402002 3.558839 5.043932 5.341881 19 C 5.854859 3.583086 2.339857 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045890 4.663671 2.908990 3.875529 23 C 1.714979 6.074137 7.059232 4.514501 5.441477 24 C 2.543202 6.206812 6.650776 4.946318 5.920660 25 C 3.989234 7.223649 7.697043 6.400945 7.377664 26 C 4.705739 8.068713 9.030514 7.372725 8.335944 27 C 6.079597 9.154719 10.070317 8.703365 9.673053 28 C 6.767562 9.480263 9.959090 9.170656 10.148274 29 C 6.299400 8.779625 8.773721 8.418612 9.386708 30 C 4.984026 7.641614 7.564646 7.034946 8.002511 31 C 8.197106 10.736873 11.213660 10.596730 11.574217 32 H 7.352318 6.863048 5.486969 4.584113 3.633214 33 H 7.406521 7.253136 2.737285 4.923388 4.573320 34 H 3.017632 2.587245 4.482195 2.439953 2.839555 35 H 6.318168 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282413 6.154277 38 H 4.431560 8.051871 9.369303 7.234317 8.165388 39 H 6.775511 9.896077 11.083036 9.497807 10.454977 40 H 7.123146 9.273168 8.914116 9.030782 9.980978 41 H 4.918500 7.250404 6.643323 6.581232 7.521415 42 H 5.267630 6.497661 2.224016 3.351869 3.512604 43 H 4.666443 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796134 3.315162 3.604453 10.972122 16 C 5.587582 4.290215 4.232038 4.024893 11.129120 17 C 6.169065 5.236753 5.156545 4.838956 11.391571 18 C 6.433179 5.900211 5.522791 5.126459 11.274811 19 C 5.689305 5.400396 4.755107 5.072902 11.463768 20 C 4.802986 4.316378 3.554085 4.522570 11.463563 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044895 9.751992 3.743086 4.826393 27 C 13.052376 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694412 11.182789 5.072181 2.591208 29 C 12.202725 10.805763 10.184519 4.219928 3.506298 30 C 10.875595 9.433806 8.845831 2.835775 4.827477 31 C 14.592095 13.098992 12.550702 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902433 4.280980 4.497671 4.102296 11.204108 35 H 7.465451 6.981756 6.606080 5.585091 11.054839 36 H 6.046763 4.896586 4.044461 2.566626 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960626 9.809593 4.102905 5.626911 39 H 13.960280 12.182549 11.890603 5.843231 3.488282 40 H 12.521948 11.278981 10.552436 4.848529 3.489133 41 H 10.100827 8.806584 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123266 43 H 4.151318 2.778063 2.083235 5.078774 12.379499 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144347 2.695856 1.567883 0.000000 16 C 5.116652 5.057505 3.898219 2.589665 1.478453 17 C 5.835194 5.739915 4.984261 3.819894 2.449582 18 C 6.398203 5.872314 5.301032 4.368240 2.816614 19 C 5.875097 4.962054 4.502877 3.884361 2.437483 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808821 8.382867 6.024530 4.833312 4.740906 25 C 10.211245 9.655283 7.301245 6.185125 5.972866 26 C 11.292286 10.882479 8.499214 7.339270 7.181640 27 C 12.584960 12.072777 9.697103 8.585155 8.355220 28 C 12.903028 12.175743 9.859103 8.844176 8.507828 29 C 11.977701 11.100382 8.854973 7.920838 7.522777 30 C 10.613764 9.797334 7.528352 6.552862 6.197604 31 C 14.299503 13.511061 11.215545 10.236611 9.863236 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195540 5.483788 4.174836 2.766743 2.218538 35 H 7.454249 6.919468 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003702 8.618413 7.404169 7.350341 39 H 13.432660 13.014005 10.621122 9.482157 9.287502 40 H 12.408051 11.373866 9.223642 8.393297 7.924351 41 H 9.942568 8.981508 6.797475 5.919169 5.502511 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118578 4.179308 4.711221 4.633633 3.880058 23 C 4.785103 5.670365 6.419446 6.697106 6.157760 24 C 4.862169 5.630142 6.080289 6.236511 5.774570 25 C 6.107483 6.701694 6.966268 7.141174 6.828477 26 C 7.155340 7.721670 8.096207 8.395775 8.118487 27 C 8.360330 8.825392 9.067394 9.361556 9.174826 28 C 8.658358 9.038483 9.058576 9.245169 9.130753 29 C 7.822660 8.191390 8.070054 8.127884 8.011519 30 C 6.521208 6.990983 6.966160 7.000432 6.782488 31 C 10.017851 10.326290 10.263054 10.451479 10.406341 32 H 5.664163 6.313778 7.002076 6.630668 5.798991 33 H 5.513599 6.103213 5.986537 4.899301 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190518 7.817492 8.373549 8.754029 8.426577 39 H 9.207508 9.664799 9.977519 10.338964 10.161625 40 H 8.326664 8.617280 8.319283 8.282099 8.232153 41 H 5.995481 6.454615 6.286875 6.171642 5.937251 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010791 6.458562 8.787053 8.609346 9.786122 34 H 2.952529 3.073432 4.322282 4.697469 6.032264 35 H 4.929625 5.373517 6.847105 6.424910 7.131641 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207027 7.351376 43 H 3.057996 4.073608 6.035688 6.087515 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776482 11.402043 33 H 11.074173 12.194523 12.175155 11.023475 9.775733 34 H 6.937771 8.214758 8.683268 7.987243 6.667047 35 H 8.197022 9.055417 8.979416 8.022994 7.045084 36 H 6.270538 7.329574 7.304654 6.205471 4.916333 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631810 9.740133 9.747509 8.640729 7.374737 43 H 8.487249 9.693067 9.916914 8.980126 7.666302 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073580 5.610190 6.085547 0.000000 35 H 10.098242 8.024354 6.979209 4.187780 0.000000 36 H 8.618722 6.901069 4.882459 3.961572 5.184231 37 H 6.628427 9.736953 9.759679 5.032446 7.664700 38 H 4.579120 11.772931 11.295729 6.813327 8.525129 39 H 2.673591 14.052627 13.176773 8.982330 9.940525 40 H 2.673766 13.255370 11.196544 8.610456 8.216711 41 H 4.593569 10.783059 8.885525 6.287926 6.415638 42 H 11.050032 5.198643 2.576485 4.789561 6.248638 43 H 11.272328 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882140 10.717039 8.887256 43 H 3.194339 6.906355 8.550976 10.577593 9.394374 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010057 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979183652 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2656 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2225 2132. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000957 0.000000138 -0.000000518 2 9 0.000000564 0.000001912 -0.000000481 3 9 0.000001408 -0.000000087 0.000000622 4 8 -0.000000456 -0.000000011 -0.000000186 5 1 -0.000000399 0.000000064 -0.000000238 6 7 0.000000879 -0.000000191 0.000000498 7 7 0.000000011 -0.000000112 0.000000073 8 7 0.000000429 -0.000000424 0.000000390 9 7 -0.000000267 -0.000000248 -0.000000102 10 7 -0.000000650 -0.000000561 -0.000000092 11 6 0.000000372 0.000000091 0.000000106 12 6 0.000000916 -0.000000437 0.000000564 13 6 0.000000235 -0.000000693 0.000000397 14 6 0.000000051 -0.000000099 0.000000123 15 6 0.000000429 0.000000139 0.000000118 16 6 0.000000337 0.000000937 -0.000000218 17 6 0.000000914 0.000001397 -0.000000139 18 6 0.000001230 0.000001221 0.000000125 19 6 0.000001395 0.000000882 0.000000377 20 6 0.000001174 0.000000196 0.000000496 21 6 0.000000099 -0.000000257 0.000000160 22 6 -0.000000346 -0.000000118 -0.000000125 23 6 -0.000001182 0.000000023 -0.000000563 24 6 -0.000000724 -0.000000103 -0.000000259 25 6 -0.000000722 -0.000000222 -0.000000239 26 6 -0.000001162 -0.000000122 -0.000000493 27 6 -0.000001152 -0.000000250 -0.000000476 28 6 -0.000000672 -0.000000401 -0.000000194 29 6 -0.000000222 -0.000000484 0.000000058 30 6 -0.000000253 -0.000000398 0.000000047 31 6 -0.000000669 -0.000000471 -0.000000058 32 1 0.000000188 0.000000312 -0.000000024 33 1 0.000001261 -0.000000666 0.000000851 34 1 -0.000000091 0.000000999 -0.000000426 35 1 0.000001570 0.000001565 0.000000089 36 1 0.000000370 -0.000000566 0.000000382 37 1 -0.000001579 0.000000160 -0.000000796 38 1 -0.000001543 0.000000028 -0.000000738 39 1 -0.000001510 -0.000000127 -0.000000654 40 1 0.000000140 -0.000000640 0.000000330 41 1 0.000000102 -0.000000488 0.000000249 42 1 0.000000612 -0.000000861 0.000000623 43 1 -0.000000130 -0.000001022 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000035 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 47 DE= -3.87D-11 DEPred=-1.02D-12 R= 3.80D+01 Trust test= 3.80D+01 RLast= 9.52D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00181 0.00236 0.00372 0.00967 Eigenvalues --- 0.01223 0.01487 0.01508 0.01539 0.01816 Eigenvalues --- 0.01854 0.01906 0.01956 0.02044 0.02101 Eigenvalues --- 0.02121 0.02170 0.02177 0.02209 0.02214 Eigenvalues --- 0.02229 0.02235 0.02238 0.02246 0.02376 Eigenvalues --- 0.02445 0.02527 0.02558 0.02600 0.02616 Eigenvalues --- 0.02848 0.03632 0.04482 0.05327 0.05519 Eigenvalues --- 0.05731 0.05850 0.06448 0.06683 0.07508 Eigenvalues --- 0.08270 0.08572 0.09130 0.10165 0.12491 Eigenvalues --- 0.12964 0.14876 0.15829 0.15900 0.15967 Eigenvalues --- 0.15989 0.16001 0.16006 0.16013 0.16132 Eigenvalues --- 0.16621 0.17699 0.20165 0.20627 0.21117 Eigenvalues --- 0.22041 0.22603 0.22898 0.22982 0.23959 Eigenvalues --- 0.24170 0.24284 0.24396 0.24452 0.24999 Eigenvalues --- 0.25149 0.25788 0.25954 0.26997 0.28035 Eigenvalues --- 0.29330 0.30162 0.30719 0.31804 0.32573 Eigenvalues --- 0.33309 0.34118 0.34410 0.35005 0.35098 Eigenvalues --- 0.35293 0.35328 0.35406 0.35411 0.35475 Eigenvalues --- 0.35553 0.35618 0.35794 0.35818 0.35974 Eigenvalues --- 0.36134 0.36283 0.36867 0.40473 0.42254 Eigenvalues --- 0.42762 0.43802 0.44380 0.46029 0.46532 Eigenvalues --- 0.46921 0.47883 0.48341 0.49503 0.50074 Eigenvalues --- 0.51013 0.51338 0.52320 0.52930 0.53426 Eigenvalues --- 0.56162 0.56336 0.57024 0.58865 0.61223 Eigenvalues --- 0.64936 0.67698 1.30737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.06721639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26091 0.73909 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 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 -0.00000 0.00000 -0.09141 D76 3.02310 0.00000 0.00000 -0.00000 0.00000 3.02310 D77 1.24750 0.00000 0.00000 -0.00000 0.00000 1.24750 D78 -1.92117 0.00000 0.00000 -0.00000 0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 -0.00000 0.00000 -2.68798 D80 0.42653 0.00000 0.00000 -0.00000 0.00000 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D86 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D87 -0.00065 0.00000 0.00000 0.00000 0.00000 -0.00065 D88 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.816820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732454 5.276435 7.318769 2 9 0 -1.124401 7.878700 3.771763 3 9 0 3.833934 9.718400 3.960072 4 8 0 3.139077 5.677521 4.877583 5 1 0 3.376414 5.429723 3.957977 6 7 0 5.319154 7.406066 0.969663 7 7 0 4.495495 6.001710 2.519268 8 7 0 4.997230 7.112999 3.110246 9 7 0 2.016842 7.547585 8.471756 10 7 0 -0.447692 9.373962 15.437940 11 6 0 4.708879 6.227697 1.237361 12 6 0 5.478514 7.936206 2.169395 13 6 0 4.933970 7.260244 4.555038 14 6 0 3.530278 6.987452 5.059166 15 6 0 2.380733 8.044583 4.920326 16 6 0 1.044457 7.520394 4.566184 17 6 0 0.090681 8.348030 4.105444 18 6 0 0.283310 9.778587 4.194130 19 6 0 1.558798 10.217520 4.182703 20 6 0 2.589542 9.395963 4.384073 21 6 0 3.039327 7.615317 6.291258 22 6 0 2.290203 6.928045 7.363106 23 6 0 1.089567 5.482288 8.895308 24 6 0 1.332994 6.743726 9.357240 25 6 0 0.942552 7.293528 10.668602 26 6 0 0.246931 6.522301 11.606544 27 6 0 -0.112760 7.051939 12.832775 28 6 0 0.221307 8.374065 13.142945 29 6 0 0.915958 9.154770 12.215124 30 6 0 1.270522 8.614380 10.990997 31 6 0 -0.148942 8.927360 14.412684 32 1 0 4.414248 5.518377 0.477276 33 1 0 5.925165 8.892205 2.399019 34 1 0 0.837595 6.466770 4.694185 35 1 0 -0.579343 10.398789 4.431494 36 1 0 3.646330 8.420483 6.691198 37 1 0 0.579842 4.667488 9.386910 38 1 0 -0.019773 5.495984 11.383277 39 1 0 -0.651433 6.446397 13.552213 40 1 0 1.174701 10.179396 12.455800 41 1 0 1.808535 9.212741 10.266877 42 1 0 5.278488 8.256956 4.810770 43 1 0 5.595318 6.522914 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744466 5.127329 4.313013 0.981533 0.000000 6 N 7.596768 7.042340 4.061442 4.797128 4.075560 7 N 5.585305 6.055994 4.040714 2.739821 1.910339 8 N 5.634128 6.204697 2.977176 2.938845 2.485782 9 N 2.562885 5.662772 5.326307 4.204121 5.167976 10 N 9.352203 11.781063 12.255302 11.749457 12.726758 11 C 6.837217 6.570857 4.512615 4.002273 3.132727 12 C 6.900970 6.794805 3.014529 4.231891 3.728311 13 C 4.671553 6.140021 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617377 2.337399 3.602746 2.807237 3.190430 17 C 4.738732 1.344633 3.988858 4.125595 4.397079 18 C 5.668576 2.402002 3.558839 5.043932 5.341880 19 C 5.854861 3.583086 2.339857 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045890 4.663671 2.908990 3.875529 23 C 1.714979 6.074138 7.059231 4.514501 5.441476 24 C 2.543202 6.206812 6.650775 4.946318 5.920660 25 C 3.989234 7.223649 7.697042 6.400945 7.377664 26 C 4.705739 8.068716 9.030513 7.372725 8.335944 27 C 6.079597 9.154720 10.070316 8.703365 9.673053 28 C 6.767562 9.480262 9.959089 9.170656 10.148274 29 C 6.299400 8.779623 8.773719 8.418612 9.386708 30 C 4.984026 7.641612 7.564644 7.034946 8.002511 31 C 8.197106 10.736872 11.213659 10.596730 11.574217 32 H 7.352318 6.863046 5.486969 4.584113 3.633214 33 H 7.406521 7.253137 2.737286 4.923389 4.573320 34 H 3.017633 2.587245 4.482195 2.439953 2.839555 35 H 6.318170 2.661426 4.490231 6.026277 6.368976 36 H 3.733873 5.619298 3.029658 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282413 6.154277 38 H 4.431560 8.051875 9.369303 7.234317 8.165388 39 H 6.775511 9.896080 11.083036 9.497807 10.454977 40 H 7.123146 9.273164 8.914114 9.030782 9.980978 41 H 4.918500 7.250399 6.643321 6.581232 7.521415 42 H 5.267630 6.497661 2.224016 3.351869 3.512604 43 H 4.666442 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796134 3.315162 3.604453 10.972121 16 C 5.587582 4.290214 4.232038 4.024893 11.129120 17 C 6.169064 5.236751 5.156544 4.838956 11.391570 18 C 6.433178 5.900209 5.522790 5.126459 11.274810 19 C 5.689304 5.400395 4.755106 5.072902 11.463767 20 C 4.802985 4.316377 3.554085 4.522569 11.463562 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044894 9.751992 3.743086 4.826393 27 C 13.052376 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694412 11.182789 5.072181 2.591208 29 C 12.202725 10.805763 10.184519 4.219928 3.506298 30 C 10.875595 9.433806 8.845832 2.835775 4.827477 31 C 14.592095 13.098992 12.550702 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345824 14.520980 34 H 5.902433 4.280979 4.497671 4.102296 11.204106 35 H 7.465449 6.981755 6.606079 5.585092 11.054839 36 H 6.046763 4.896585 4.044461 2.566626 9.704414 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960626 9.809593 4.102905 5.626911 39 H 13.960280 12.182549 11.890603 5.843231 3.488282 40 H 12.521948 11.278981 10.552436 4.848529 3.489133 41 H 10.100827 8.806585 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123267 43 H 4.151318 2.778063 2.083235 5.078775 12.379500 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144347 2.695856 1.567883 0.000000 16 C 5.116652 5.057505 3.898219 2.589665 1.478453 17 C 5.835192 5.739915 4.984261 3.819894 2.449582 18 C 6.398201 5.872314 5.301032 4.368240 2.816614 19 C 5.875096 4.962054 4.502877 3.884361 2.437483 20 C 4.942803 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024530 4.833312 4.740906 25 C 10.211245 9.655283 7.301245 6.185125 5.972865 26 C 11.292286 10.882479 8.499213 7.339270 7.181641 27 C 12.584960 12.072777 9.697103 8.585155 8.355220 28 C 12.903028 12.175743 9.859104 8.844176 8.507828 29 C 11.977700 11.100382 8.854974 7.920838 7.522776 30 C 10.613763 9.797335 7.528353 6.552862 6.197603 31 C 14.299502 13.511061 11.215546 10.236611 9.863236 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195540 5.483789 4.174836 2.766743 2.218538 35 H 7.454247 6.919468 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003702 8.618412 7.404169 7.350342 39 H 13.432660 13.014005 10.621122 9.482156 9.287502 40 H 12.408051 11.373866 9.223643 8.393298 7.924349 41 H 9.942568 8.981509 6.797477 5.919169 5.502510 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633634 3.880058 23 C 4.785104 5.670366 6.419447 6.697107 6.157760 24 C 4.862169 5.630142 6.080289 6.236511 5.774570 25 C 6.107483 6.701694 6.966268 7.141174 6.828477 26 C 7.155341 7.721671 8.096209 8.395776 8.118487 27 C 8.360331 8.825393 9.067396 9.361558 9.174827 28 C 8.658357 9.038482 9.058576 9.245168 9.130752 29 C 7.822658 8.191388 8.070052 8.127883 8.011518 30 C 6.521206 6.990981 6.966158 7.000431 6.782486 31 C 10.017850 10.326289 10.263054 10.451479 10.406340 32 H 5.664162 6.313776 7.002074 6.630666 5.798990 33 H 5.513599 6.103213 5.986537 4.899301 3.914153 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620884 6.455970 7.292203 7.671048 7.171174 38 H 7.190520 7.817495 8.373552 8.754031 8.426578 39 H 9.207509 9.664802 9.977522 10.338966 10.161626 40 H 8.326661 8.617276 8.319279 8.282096 8.232151 41 H 5.995478 6.454612 6.286871 6.171639 5.937248 42 H 4.304575 5.236327 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010791 6.458563 8.787053 8.609346 9.786123 34 H 2.952529 3.073432 4.322282 4.697468 6.032263 35 H 4.929625 5.373518 6.847107 6.424912 7.131642 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351376 43 H 3.057996 4.073608 6.035688 6.087515 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402043 33 H 11.074173 12.194523 12.175155 11.023476 9.775734 34 H 6.937771 8.214758 8.683266 7.987240 6.667045 35 H 8.197026 9.055420 8.979416 8.022992 7.045083 36 H 6.270538 7.329573 7.304654 6.205472 4.916333 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631810 9.740133 9.747509 8.640730 7.374737 43 H 8.487248 9.693067 9.916915 8.980127 7.666304 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073579 5.610189 6.085548 0.000000 35 H 10.098243 8.024351 6.979210 4.187780 0.000000 36 H 8.618722 6.901068 4.882459 3.961572 5.184232 37 H 6.628427 9.736953 9.759679 5.032446 7.664703 38 H 4.579120 11.772931 11.295729 6.813329 8.525134 39 H 2.673591 14.052627 13.176773 8.982331 9.940529 40 H 2.673766 13.255369 11.196545 8.610453 8.216707 41 H 4.593569 10.783059 8.885526 6.287923 6.415634 42 H 11.050032 5.198643 2.576485 4.789561 6.248639 43 H 11.272329 4.796764 3.545950 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097639 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882139 10.717039 8.887257 43 H 3.194339 6.906354 8.550974 10.577592 9.394376 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010059 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979320716 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2520. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2520. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1155 225. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001065 0.000000028 -0.000000496 2 9 0.000000716 0.000001942 -0.000000443 3 9 0.000001117 -0.000000205 0.000000691 4 8 -0.000000454 -0.000000082 -0.000000225 5 1 -0.000000397 0.000000085 -0.000000176 6 7 0.000000881 -0.000000114 0.000000449 7 7 0.000000166 -0.000000127 0.000000085 8 7 0.000000373 -0.000000418 0.000000297 9 7 -0.000000271 -0.000000192 0.000000126 10 7 -0.000000629 -0.000000549 0.000000025 11 6 0.000000394 -0.000000040 0.000000211 12 6 0.000000812 -0.000000380 0.000000647 13 6 0.000000259 -0.000000638 0.000000356 14 6 0.000000076 -0.000000212 0.000000016 15 6 0.000000674 0.000000443 0.000000166 16 6 0.000000348 0.000000820 -0.000000195 17 6 0.000000427 0.000001261 -0.000000265 18 6 0.000001486 0.000001491 0.000000081 19 6 0.000001700 0.000000362 0.000000487 20 6 0.000001144 0.000000681 0.000000248 21 6 0.000000137 -0.000000168 0.000000162 22 6 -0.000000376 -0.000000188 -0.000000085 23 6 -0.000001173 0.000000116 -0.000000575 24 6 -0.000000727 -0.000000203 -0.000000379 25 6 -0.000000722 -0.000000225 -0.000000280 26 6 -0.000001314 -0.000000084 -0.000000529 27 6 -0.000001231 -0.000000049 -0.000000473 28 6 -0.000000697 -0.000000360 -0.000000074 29 6 -0.000000171 -0.000000608 0.000000241 30 6 -0.000000137 -0.000000413 0.000000119 31 6 -0.000000600 -0.000000594 -0.000000404 32 1 0.000000212 0.000000295 -0.000000042 33 1 0.000001220 -0.000000659 0.000000835 34 1 -0.000000107 0.000000853 -0.000000431 35 1 0.000001447 0.000001603 0.000000152 36 1 0.000000377 -0.000000539 0.000000408 37 1 -0.000001560 0.000000199 -0.000000830 38 1 -0.000001621 0.000000051 -0.000000781 39 1 -0.000001568 -0.000000107 -0.000000711 40 1 0.000000220 -0.000000686 0.000000342 41 1 0.000000174 -0.000000512 0.000000266 42 1 0.000000593 -0.000000856 0.000000622 43 1 -0.000000131 -0.000001022 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 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 0.000000535 RMS 0.000000125 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= 6.46D-11 DEPred=-1.82D-12 R=-3.55D+01 Trust test=-3.55D+01 RLast= 6.35D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00019 0.00173 0.00306 0.00603 0.01001 Eigenvalues --- 0.01271 0.01489 0.01526 0.01631 0.01817 Eigenvalues --- 0.01856 0.01911 0.01960 0.02053 0.02102 Eigenvalues --- 0.02120 0.02167 0.02171 0.02187 0.02212 Eigenvalues --- 0.02223 0.02234 0.02245 0.02266 0.02406 Eigenvalues --- 0.02483 0.02538 0.02560 0.02605 0.02621 Eigenvalues --- 0.02944 0.03641 0.04154 0.05359 0.05516 Eigenvalues --- 0.05724 0.05867 0.06469 0.06600 0.07514 Eigenvalues --- 0.08257 0.08646 0.09205 0.10179 0.12476 Eigenvalues --- 0.13123 0.15067 0.15847 0.15920 0.15986 Eigenvalues --- 0.16000 0.16001 0.16013 0.16026 0.16134 Eigenvalues --- 0.16705 0.17642 0.20198 0.20917 0.21190 Eigenvalues --- 0.22046 0.22671 0.22960 0.23033 0.23968 Eigenvalues --- 0.24141 0.24331 0.24381 0.24453 0.24998 Eigenvalues --- 0.25153 0.25827 0.25962 0.27073 0.27985 Eigenvalues --- 0.29348 0.30217 0.30877 0.31766 0.32508 Eigenvalues --- 0.33320 0.34144 0.34405 0.35011 0.35106 Eigenvalues --- 0.35291 0.35329 0.35409 0.35411 0.35476 Eigenvalues --- 0.35554 0.35626 0.35803 0.35831 0.35976 Eigenvalues --- 0.36151 0.36334 0.36930 0.40439 0.42250 Eigenvalues --- 0.42762 0.44068 0.44582 0.46052 0.46560 Eigenvalues --- 0.46924 0.47901 0.48400 0.49448 0.50107 Eigenvalues --- 0.50959 0.51470 0.52390 0.52801 0.53500 Eigenvalues --- 0.56318 0.56440 0.57338 0.58949 0.61324 Eigenvalues --- 0.64949 0.67933 1.34510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-4.56549066D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17418 0.82582 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 -0.00000 0.00000 0.00000 -3.02767 D22 1.18540 -0.00000 -0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 0.00001 0.00001 2.25191 D24 0.09527 -0.00000 -0.00000 0.00001 0.00001 0.09528 D25 -1.97484 -0.00000 -0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 0.00000 -0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 0.00000 0.00001 0.00001 1.19206 D58 -2.07980 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76663 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 0.00000 0.00000 -0.09141 D76 3.02310 -0.00000 -0.00000 0.00000 0.00000 3.02310 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 -0.00000 -0.00000 0.00000 -0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 0.00000 -0.00000 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D86 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D87 -0.00065 -0.00000 -0.00000 0.00000 0.00000 -0.00065 D88 3.14093 -0.00000 -0.00000 0.00000 0.00000 3.14093 D89 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.476876D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732454 5.276436 7.318767 2 9 0 -1.124406 7.878703 3.771774 3 9 0 3.833928 9.718398 3.960058 4 8 0 3.139077 5.677522 4.877582 5 1 0 3.376414 5.429724 3.957976 6 7 0 5.319163 7.406060 0.969663 7 7 0 4.495495 6.001709 2.519267 8 7 0 4.997232 7.112998 3.110245 9 7 0 2.016842 7.547586 8.471755 10 7 0 -0.447693 9.373960 15.437939 11 6 0 4.708884 6.227693 1.237361 12 6 0 5.478520 7.936201 2.169394 13 6 0 4.933969 7.260246 4.555037 14 6 0 3.530277 6.987453 5.059164 15 6 0 2.380733 8.044583 4.920324 16 6 0 1.044455 7.520395 4.566185 17 6 0 0.090677 8.348032 4.105451 18 6 0 0.283307 9.778589 4.194142 19 6 0 1.558795 10.217520 4.182709 20 6 0 2.589540 9.395963 4.384071 21 6 0 3.039326 7.615319 6.291257 22 6 0 2.290203 6.928046 7.363104 23 6 0 1.089567 5.482289 8.895306 24 6 0 1.332994 6.743727 9.357239 25 6 0 0.942552 7.293528 10.668600 26 6 0 0.246932 6.522300 11.606543 27 6 0 -0.112759 7.051939 12.832774 28 6 0 0.221306 8.374064 13.142943 29 6 0 0.915956 9.154770 12.215123 30 6 0 1.270521 8.614380 10.990996 31 6 0 -0.148944 8.927359 14.412683 32 1 0 4.414253 5.518373 0.477276 33 1 0 5.925174 8.892200 2.399017 34 1 0 0.837594 6.466770 4.694183 35 1 0 -0.579344 10.398791 4.431514 36 1 0 3.646330 8.420485 6.691196 37 1 0 0.579842 4.667489 9.386908 38 1 0 -0.019772 5.495983 11.383276 39 1 0 -0.651432 6.446396 13.552212 40 1 0 1.174699 10.179397 12.455799 41 1 0 1.808533 9.212743 10.266876 42 1 0 5.278486 8.256959 4.810767 43 1 0 5.595318 6.522917 5.016542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952155 5.291976 0.000000 4 O 2.845847 4.923952 4.201589 0.000000 5 H 3.744465 5.127334 4.313010 0.981533 0.000000 6 N 7.596769 7.042358 4.061440 4.797129 4.075561 7 N 5.585304 6.056003 4.040709 2.739820 1.910339 8 N 5.634128 6.204706 2.977174 2.938845 2.485782 9 N 2.562885 5.662765 5.326315 4.204120 5.167976 10 N 9.352203 11.781051 12.255312 11.749456 12.726757 11 C 6.837217 6.570872 4.512611 4.002274 3.132727 12 C 6.900971 6.794819 3.014529 4.231892 3.728312 13 C 4.671553 6.140025 2.758007 2.414682 2.476544 14 C 3.356420 4.910986 2.959443 1.379105 1.913847 15 C 3.719601 3.692246 2.415688 2.485939 2.958882 16 C 3.617375 2.337399 3.602745 2.807239 3.190432 17 C 4.738727 1.344633 3.988856 4.125598 4.397083 18 C 5.668571 2.402003 3.558839 5.043934 5.341883 19 C 5.854856 3.583085 2.339857 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873791 3.238645 2.400725 3.214755 22 C 1.743808 5.045885 4.663676 2.908989 3.875528 23 C 1.714979 6.074131 7.059236 4.514500 5.441476 24 C 2.543202 6.206804 6.650782 4.946317 5.920659 25 C 3.989234 7.223639 7.697051 6.400945 7.377664 26 C 4.705738 8.068705 9.030521 7.372724 8.335943 27 C 6.079597 9.154709 10.070325 8.703364 9.673053 28 C 6.767562 9.480250 9.959099 9.170656 10.148274 29 C 6.299400 8.779611 8.773730 8.418612 9.386708 30 C 4.984026 7.641601 7.564654 7.034946 8.002511 31 C 8.197106 10.736860 11.213669 10.596729 11.574217 32 H 7.352318 6.863062 5.486963 4.584113 3.633214 33 H 7.406523 7.253152 2.737290 4.923390 4.573322 34 H 3.017633 2.587245 4.482193 2.439953 2.839555 35 H 6.318161 2.661427 4.490231 6.026277 6.368978 36 H 3.733873 5.619295 3.029668 3.327213 4.060542 37 H 2.444696 6.689252 8.096386 5.282412 6.154276 38 H 4.431560 8.051865 9.369309 7.234316 8.165386 39 H 6.775511 9.896069 11.083044 9.497806 10.454976 40 H 7.123146 9.273153 8.914125 9.030782 9.980978 41 H 4.918500 7.250389 6.643332 6.581232 7.521415 42 H 5.267630 6.497662 2.224019 3.351869 3.512604 43 H 4.666441 6.967230 3.798651 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630653 6.149583 0.000000 10 N 15.699054 14.237250 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200971 14.602789 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483232 2.890400 2.442540 3.774918 11.368317 15 C 4.964858 3.796133 3.315163 3.604453 10.972122 16 C 5.587591 4.290216 4.232041 4.024891 11.129117 17 C 6.169080 5.236758 5.156551 4.838949 11.391561 18 C 6.433196 5.900217 5.522798 5.126450 11.274798 19 C 5.689319 5.400399 4.755111 5.072896 11.463761 20 C 4.802993 4.316378 3.554087 4.522570 11.463563 21 C 5.793169 4.353397 3.768893 2.409281 9.945548 22 C 7.090782 5.402238 5.044703 1.299100 8.870261 23 C 9.187285 7.247345 7.169100 2.303191 7.766230 24 C 9.310191 7.570328 7.251754 1.377650 6.860313 25 C 10.641277 8.983531 8.579147 2.458612 5.385868 26 C 11.817435 10.044893 9.751992 3.743086 4.826393 27 C 13.052379 11.344929 10.983775 4.878459 3.505831 28 C 13.233062 11.694411 11.182790 5.072181 2.591208 29 C 12.202729 10.805763 10.184520 4.219928 3.506298 30 C 10.875599 9.433806 8.845833 2.835775 4.827477 31 C 14.592098 13.098992 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345827 14.520985 34 H 5.902439 4.280979 4.497673 4.102297 11.204107 35 H 7.465470 6.981763 6.606087 5.585078 11.054818 36 H 6.046765 4.896585 4.044462 2.566626 9.704414 37 H 10.040466 8.017292 8.055455 3.346257 7.734448 38 H 11.857316 9.960624 9.809592 4.102905 5.626911 39 H 13.960283 12.182548 11.890603 5.843231 3.488282 40 H 12.521953 11.278981 10.552437 4.848530 3.489133 41 H 10.100831 8.806585 8.111355 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123268 43 H 4.151316 2.778065 2.083235 5.078773 12.379498 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.612000 1.516216 0.000000 15 C 4.720763 4.144352 2.695855 1.567882 0.000000 16 C 5.116658 5.057513 3.898220 2.589665 1.478454 17 C 5.835205 5.739928 4.984264 3.819895 2.449583 18 C 6.398215 5.872329 5.301034 4.368240 2.816614 19 C 5.875105 4.962066 4.502877 3.884360 2.437482 20 C 4.942807 3.921977 3.175982 2.672388 1.468807 21 C 5.500436 4.800248 2.594264 1.467412 1.580338 22 C 6.623085 6.177084 3.871059 2.617146 2.687382 23 C 8.502894 8.397767 6.064528 4.789423 4.902340 24 C 8.808822 8.382869 6.024530 4.833312 4.740907 25 C 10.211246 9.655286 7.301245 6.185125 5.972866 26 C 11.292287 10.882482 8.499213 7.339270 7.181641 27 C 12.584961 12.072779 9.697102 8.585155 8.355220 28 C 12.903029 12.175747 9.859103 8.844177 8.507828 29 C 11.977702 11.100386 8.854974 7.920839 7.522777 30 C 10.613765 9.797338 7.528353 6.552863 6.197604 31 C 14.299504 13.511065 11.215545 10.236612 9.863237 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054623 4.431535 34 H 5.195543 5.483793 4.174836 2.766743 2.218538 35 H 7.454263 6.919484 6.345261 5.377746 3.813566 36 H 5.973414 4.902871 2.750881 2.174989 2.208851 37 H 9.268136 9.315258 7.001985 5.728584 5.882036 38 H 11.217628 11.003704 8.618411 7.404169 7.350342 39 H 13.432661 13.014007 10.621121 9.482157 9.287503 40 H 12.408053 11.373870 9.223643 8.393298 7.924350 41 H 9.942570 8.981513 6.797477 5.919170 5.502510 42 H 4.148686 2.668286 1.085139 2.174759 2.907590 43 H 3.892959 3.180764 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639014 3.742880 4.083292 3.661885 2.647708 22 C 3.118577 4.179303 4.711215 4.633629 3.880059 23 C 4.785102 5.670360 6.419439 6.697102 6.157760 24 C 4.862167 5.630135 6.080280 6.236505 5.774570 25 C 6.107481 6.701686 6.966257 7.141168 6.828478 26 C 7.155339 7.721663 8.096198 8.395770 8.118488 27 C 8.360329 8.825384 9.067384 9.361551 9.174828 28 C 8.658355 9.038474 9.058564 9.245162 9.130753 29 C 7.822656 8.191379 8.070039 8.127876 8.011519 30 C 6.521204 6.990972 6.966146 7.000424 6.782488 31 C 10.017848 10.326280 10.263041 10.451472 10.406342 32 H 5.664168 6.313789 7.002089 6.630676 5.798993 33 H 5.513608 6.103227 5.986554 4.899316 3.914162 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397043 4.403368 3.725540 2.718674 37 H 5.620882 6.455964 7.292194 7.671043 7.171174 38 H 7.190518 7.817488 8.373542 8.754025 8.426578 39 H 9.207507 9.664793 9.977510 10.338959 10.161627 40 H 8.326659 8.617267 8.319267 8.282089 8.232153 41 H 5.995476 6.454603 6.286859 6.171632 5.937250 42 H 4.304575 5.236328 5.258080 4.251395 2.951242 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010795 6.458566 8.787056 8.609349 9.786127 34 H 2.952530 3.073433 4.322283 4.697469 6.032264 35 H 4.929618 5.373508 6.847094 6.424896 7.131624 36 H 1.084757 2.125538 4.475280 3.907790 4.939655 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207027 7.351376 43 H 3.057995 4.073607 6.035687 6.087513 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776483 11.402044 33 H 11.074176 12.194527 12.175160 11.023481 9.775739 34 H 6.937772 8.214759 8.683267 7.987241 6.667046 35 H 8.197008 9.055401 8.979396 8.022972 7.045063 36 H 6.270538 7.329574 7.304655 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631810 9.740134 9.747510 8.640731 7.374738 43 H 8.487246 9.693065 9.916912 8.980125 7.666302 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461958 4.166375 0.000000 34 H 10.073579 5.610192 6.085554 0.000000 35 H 10.098222 8.024369 6.979227 4.187780 0.000000 36 H 8.618723 6.901070 4.882463 3.961573 5.184223 37 H 6.628427 9.736953 9.759681 5.032446 7.664690 38 H 4.579120 11.772931 11.295732 6.813330 8.525118 39 H 2.673591 14.052627 13.176777 8.982332 9.940510 40 H 2.673766 13.255371 11.196550 8.610454 8.216686 41 H 4.593569 10.783061 8.885531 6.287924 6.415615 42 H 11.050033 5.198643 2.576484 4.789561 6.248636 43 H 11.272327 4.796765 3.545947 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243083 0.000000 39 H 8.333146 4.693644 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097640 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882139 10.717039 8.887258 43 H 3.194337 6.906353 8.550972 10.577590 9.394374 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010057 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978757334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2467 2386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 570. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2460 1661. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001017 0.000000058 -0.000000494 2 9 0.000000653 0.000001921 -0.000000478 3 9 0.000001245 -0.000000142 0.000000767 4 8 -0.000000458 -0.000000012 -0.000000248 5 1 -0.000000391 0.000000076 -0.000000182 6 7 0.000000833 -0.000000092 0.000000459 7 7 0.000000122 -0.000000148 0.000000084 8 7 0.000000437 -0.000000428 0.000000345 9 7 -0.000000284 -0.000000210 0.000000024 10 7 -0.000000653 -0.000000533 -0.000000023 11 6 0.000000345 0.000000049 0.000000179 12 6 0.000000878 -0.000000438 0.000000596 13 6 0.000000248 -0.000000662 0.000000354 14 6 0.000000087 -0.000000238 0.000000113 15 6 0.000000528 0.000000454 0.000000063 16 6 0.000000391 0.000000843 -0.000000127 17 6 0.000000598 0.000001412 -0.000000218 18 6 0.000001380 0.000001215 0.000000077 19 6 0.000001688 0.000000723 0.000000418 20 6 0.000001056 0.000000346 0.000000345 21 6 0.000000162 -0.000000244 0.000000147 22 6 -0.000000365 -0.000000166 -0.000000091 23 6 -0.000001158 0.000000076 -0.000000581 24 6 -0.000000735 -0.000000150 -0.000000314 25 6 -0.000000717 -0.000000214 -0.000000260 26 6 -0.000001183 -0.000000123 -0.000000513 27 6 -0.000001167 -0.000000203 -0.000000454 28 6 -0.000000673 -0.000000394 -0.000000163 29 6 -0.000000217 -0.000000497 0.000000108 30 6 -0.000000240 -0.000000418 0.000000049 31 6 -0.000000651 -0.000000521 -0.000000177 32 1 0.000000189 0.000000309 -0.000000034 33 1 0.000001235 -0.000000664 0.000000848 34 1 -0.000000113 0.000000914 -0.000000409 35 1 0.000001481 0.000001600 0.000000061 36 1 0.000000371 -0.000000558 0.000000395 37 1 -0.000001566 0.000000184 -0.000000821 38 1 -0.000001565 0.000000045 -0.000000744 39 1 -0.000001528 -0.000000118 -0.000000670 40 1 0.000000165 -0.000000658 0.000000336 41 1 0.000000124 -0.000000496 0.000000253 42 1 0.000000604 -0.000000861 0.000000625 43 1 -0.000000138 -0.000001036 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000035 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 49 Trust test= 0.00D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00150 0.00241 0.00354 0.00906 Eigenvalues --- 0.01275 0.01423 0.01492 0.01563 0.01817 Eigenvalues --- 0.01850 0.01905 0.01944 0.02047 0.02098 Eigenvalues --- 0.02121 0.02169 0.02176 0.02198 0.02210 Eigenvalues --- 0.02218 0.02233 0.02241 0.02245 0.02358 Eigenvalues --- 0.02444 0.02527 0.02562 0.02597 0.02620 Eigenvalues --- 0.02829 0.03669 0.04317 0.05359 0.05567 Eigenvalues --- 0.05732 0.05862 0.06491 0.06685 0.07500 Eigenvalues --- 0.08096 0.08566 0.09142 0.10439 0.12629 Eigenvalues --- 0.12929 0.14828 0.15786 0.15878 0.15973 Eigenvalues --- 0.15976 0.16001 0.16004 0.16014 0.16134 Eigenvalues --- 0.16654 0.17701 0.20148 0.20759 0.21121 Eigenvalues --- 0.21992 0.22321 0.22876 0.23017 0.23906 Eigenvalues --- 0.24092 0.24271 0.24310 0.24420 0.24996 Eigenvalues --- 0.25168 0.25809 0.25951 0.27003 0.27901 Eigenvalues --- 0.29289 0.30162 0.30521 0.31839 0.32470 Eigenvalues --- 0.33312 0.34061 0.34416 0.35007 0.35095 Eigenvalues --- 0.35290 0.35331 0.35401 0.35425 0.35475 Eigenvalues --- 0.35565 0.35613 0.35795 0.35811 0.35958 Eigenvalues --- 0.36088 0.36170 0.36817 0.40450 0.42242 Eigenvalues --- 0.42762 0.43008 0.44183 0.46037 0.46502 Eigenvalues --- 0.46941 0.48003 0.48375 0.49143 0.49963 Eigenvalues --- 0.50904 0.51163 0.52198 0.52870 0.53365 Eigenvalues --- 0.56226 0.56346 0.56882 0.58854 0.61183 Eigenvalues --- 0.64932 0.67666 1.32020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.98206114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.06716 -0.06716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55822 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00001 0.00001 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98640 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64280 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87390 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81323 0.00000 -0.00000 0.00001 0.00001 -0.81321 D6 1.73369 -0.00000 -0.00000 0.00001 0.00001 1.73370 D7 2.95469 0.00000 -0.00000 0.00001 0.00001 2.95470 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00001 -0.00001 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00001 0.00001 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00001 0.01008 D20 -0.87104 -0.00000 0.00000 -0.00002 -0.00002 -0.87106 D21 -3.02767 0.00000 0.00000 -0.00002 -0.00002 -3.02769 D22 1.18540 -0.00000 0.00000 -0.00002 -0.00002 1.18538 D23 2.25191 -0.00000 0.00000 -0.00003 -0.00003 2.25188 D24 0.09528 -0.00000 0.00000 -0.00003 -0.00003 0.09524 D25 -1.97483 -0.00000 0.00000 -0.00003 -0.00003 -1.97487 D26 -0.00787 0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54405 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 -0.00000 0.00002 0.00002 -2.85303 D48 0.30298 0.00000 -0.00000 0.00002 0.00002 0.30300 D49 -0.25772 0.00000 -0.00000 0.00001 0.00001 -0.25771 D50 2.89831 0.00000 -0.00000 0.00001 0.00001 2.89831 D51 2.32127 0.00000 -0.00000 0.00002 0.00002 2.32129 D52 -0.80589 0.00000 -0.00000 0.00002 0.00002 -0.80587 D53 0.03129 -0.00000 0.00000 -0.00002 -0.00002 0.03126 D54 3.04262 -0.00000 0.00000 -0.00002 -0.00002 3.04260 D55 -2.52023 -0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19206 -0.00000 0.00000 -0.00003 -0.00002 1.19203 D58 -2.07980 -0.00000 0.00000 -0.00002 -0.00002 -2.07982 D59 -0.21469 -0.00000 0.00000 -0.00001 -0.00001 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00001 -0.00001 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00001 -0.00001 0.46908 D69 0.48438 -0.00000 0.00000 -0.00001 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00001 -0.00001 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00001 0.00001 2.69570 D73 2.76663 0.00000 -0.00000 0.00001 0.00001 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 -0.00000 0.00000 -0.00001 -0.00001 -0.09142 D76 3.02310 -0.00000 0.00000 -0.00001 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00001 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D85 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D86 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D87 -0.00065 -0.00000 0.00000 0.00000 0.00000 -0.00065 D88 3.14093 -0.00000 0.00000 0.00000 0.00000 3.14093 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.080047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732438 5.276444 7.318765 2 9 0 -1.124392 7.878695 3.771724 3 9 0 3.833940 9.718404 3.960085 4 8 0 3.139073 5.677526 4.877587 5 1 0 3.376423 5.429722 3.957985 6 7 0 5.319139 7.406068 0.969670 7 7 0 4.495513 6.001699 2.519279 8 7 0 4.997234 7.112997 3.110254 9 7 0 2.016837 7.547589 8.471758 10 7 0 -0.447669 9.373949 15.437956 11 6 0 4.708885 6.227689 1.237371 12 6 0 5.478497 7.936212 2.169400 13 6 0 4.933969 7.260245 4.555046 14 6 0 3.530276 6.987455 5.059170 15 6 0 2.380730 8.044588 4.920326 16 6 0 1.044457 7.520396 4.566175 17 6 0 0.090686 8.348029 4.105416 18 6 0 0.283312 9.778586 4.194093 19 6 0 1.558800 10.217521 4.182680 20 6 0 2.589543 9.395965 4.384070 21 6 0 3.039319 7.615323 6.291258 22 6 0 2.290193 6.928051 7.363105 23 6 0 1.089553 5.482294 8.895305 24 6 0 1.332987 6.743730 9.357241 25 6 0 0.942551 7.293529 10.668605 26 6 0 0.246932 6.522299 11.606548 27 6 0 -0.112753 7.051934 12.832782 28 6 0 0.221318 8.374058 13.142954 29 6 0 0.915966 9.154765 12.215134 30 6 0 1.270525 8.614379 10.991004 31 6 0 -0.148926 8.927350 14.412697 32 1 0 4.414261 5.518364 0.477288 33 1 0 5.925134 8.892219 2.399019 34 1 0 0.837593 6.466773 4.694183 35 1 0 -0.579345 10.398789 4.431438 36 1 0 3.646322 8.420489 6.691199 37 1 0 0.579825 4.667495 9.386906 38 1 0 -0.019775 5.495983 11.383278 39 1 0 -0.651425 6.446390 13.552220 40 1 0 1.174712 10.179391 12.455812 41 1 0 1.808537 9.212742 10.266884 42 1 0 5.278490 8.256956 4.810777 43 1 0 5.595314 6.522914 5.016552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952147 5.291981 0.000000 4 O 2.845846 4.923943 4.201588 0.000000 5 H 3.744465 5.127328 4.313017 0.981533 0.000000 6 N 7.596758 7.042299 4.061440 4.797120 4.075551 7 N 5.585306 6.055994 4.040730 2.739823 1.910339 8 N 5.634127 6.204687 2.977182 2.938844 2.485778 9 N 2.562885 5.662797 5.326302 4.204119 5.167976 10 N 9.352203 11.781117 12.255299 11.749454 12.726757 11 C 6.837211 6.570836 4.512626 4.002270 3.132723 12 C 6.900962 6.794769 3.014520 4.231884 3.728303 13 C 4.671554 6.140017 2.758004 2.414681 2.476539 14 C 3.356419 4.910983 2.959439 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485940 2.958889 16 C 3.617374 2.337399 3.602748 2.807234 3.190435 17 C 4.738733 1.344633 3.988860 4.125591 4.397080 18 C 5.668582 2.402001 3.558840 5.043930 5.341881 19 C 5.854863 3.583086 2.339856 4.857130 5.126134 20 C 5.130061 4.058372 1.353608 3.791086 4.065933 21 C 2.869506 4.873798 3.238632 2.400724 3.214755 22 C 1.743808 5.045902 4.663665 2.908989 3.875529 23 C 1.714980 6.074156 7.059226 4.514500 5.441476 24 C 2.543202 6.206840 6.650770 4.946316 5.920659 25 C 3.989234 7.223686 7.697038 6.400943 7.377664 26 C 4.705738 8.068755 9.030509 7.372723 8.335943 27 C 6.079596 9.154765 10.070312 8.703362 9.673052 28 C 6.767561 9.480310 9.959086 9.170653 10.148273 29 C 6.299400 8.779669 8.773716 8.418610 9.386708 30 C 4.984026 7.641653 7.564640 7.034945 8.002511 31 C 8.197105 10.736923 11.213656 10.596727 11.574216 32 H 7.352313 6.863027 5.486983 4.584110 3.633211 33 H 7.406512 7.253093 2.737262 4.923381 4.573312 34 H 3.017625 2.587245 4.482198 2.439951 2.839563 35 H 6.318182 2.661423 4.490231 6.026277 6.368978 36 H 3.733874 5.619305 3.029648 3.327211 4.060540 37 H 2.444697 6.689277 8.096377 5.282411 6.154277 38 H 4.431559 8.051910 9.369298 7.234314 8.165386 39 H 6.775510 9.896125 11.083033 9.497804 10.454975 40 H 7.123146 9.273212 8.914111 9.030781 9.980979 41 H 4.918500 7.250438 6.643317 6.581231 7.521416 42 H 5.267631 6.497661 2.224012 3.351869 3.512600 43 H 4.666442 6.967222 3.798647 2.601367 2.690559 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184402 1.354975 0.000000 9 N 8.197960 6.630657 6.149582 0.000000 10 N 15.699043 14.237252 13.664960 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831068 15.431968 12 C 1.321287 2.197957 1.339591 7.200961 14.602778 13 C 3.608953 2.433214 1.453653 4.892123 12.323454 14 C 4.483222 2.890406 2.442540 3.774918 11.368316 15 C 4.964840 3.796147 3.315165 3.604455 10.972128 16 C 5.587560 4.290223 4.232036 4.024903 11.129139 17 C 6.169029 5.236755 5.156536 4.838977 11.391611 18 C 6.433140 5.900213 5.522783 5.126488 11.274863 19 C 5.689275 5.400402 4.755102 5.072920 11.463802 20 C 4.802969 4.316389 3.554086 4.522575 11.463575 21 C 5.793157 4.353402 3.768893 2.409281 9.945549 22 C 7.090771 5.402242 5.044702 1.299100 8.870261 23 C 9.187274 7.247348 7.169099 2.303191 7.766229 24 C 9.310180 7.570330 7.251752 1.377650 6.860313 25 C 10.641266 8.983534 8.579145 2.458613 5.385868 26 C 11.817424 10.044895 9.751990 3.743086 4.826393 27 C 13.052367 11.344931 10.983772 4.878459 3.505832 28 C 13.233051 11.694414 11.182787 5.072180 2.591208 29 C 12.202718 10.805766 10.184518 4.219928 3.506298 30 C 10.875588 9.433810 8.845831 2.835775 4.827476 31 C 14.592088 13.098994 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196466 33 H 2.149166 3.226977 2.128963 7.345813 14.520970 34 H 5.902417 4.280990 4.497671 4.102299 11.204117 35 H 7.465408 6.981758 6.606072 5.585132 11.054913 36 H 6.046756 4.896589 4.044461 2.566625 9.704412 37 H 10.040455 8.017294 8.055454 3.346258 7.734447 38 H 11.857304 9.960625 9.809589 4.102905 5.626911 39 H 13.960271 12.182549 11.890600 5.843231 3.488284 40 H 12.521943 11.278986 10.552436 4.848530 3.489132 41 H 10.100821 8.806590 8.111355 2.457356 5.644151 42 H 3.934434 3.309109 2.068702 4.954226 12.123263 43 H 4.151324 2.778056 2.083235 5.078770 12.379488 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538651 0.000000 14 C 4.070935 3.611991 1.516216 0.000000 15 C 4.720761 4.144333 2.695859 1.567885 0.000000 16 C 5.116646 5.057484 3.898219 2.589665 1.478453 17 C 5.835177 5.739883 4.984259 3.819893 2.449582 18 C 6.398185 5.872280 5.301032 4.368242 2.816615 19 C 5.875086 4.962025 4.502877 3.884362 2.437483 20 C 4.942803 3.921951 3.175984 2.672388 1.468807 21 C 5.500433 4.800237 2.594266 1.467412 1.580337 22 C 6.623081 6.177074 3.871060 2.617146 2.687382 23 C 8.502890 8.397758 6.064528 4.789423 4.902341 24 C 8.808818 8.382859 6.024528 4.833311 4.740909 25 C 10.211243 9.655275 7.301242 6.185125 5.972869 26 C 11.292283 10.882471 8.499210 7.339269 7.181645 27 C 12.584957 12.072769 9.697098 8.585154 8.355225 28 C 12.903026 12.175736 9.859099 8.844175 8.507834 29 C 11.977700 11.100375 8.854971 7.920838 7.522782 30 C 10.613763 9.797328 7.528350 6.552862 6.197608 31 C 14.299501 13.511054 11.215541 10.236610 9.863242 32 H 1.080588 3.137168 4.464566 4.892167 5.500694 33 H 3.150937 1.079888 2.879964 4.054611 4.431508 34 H 5.195538 5.483773 4.174836 2.766743 2.218538 35 H 7.454228 6.919433 6.345264 5.377753 3.813570 36 H 5.973412 4.902862 2.750882 2.174987 2.208850 37 H 9.268132 9.315250 7.001985 5.728584 5.882036 38 H 11.217623 11.003693 8.618408 7.404167 7.350345 39 H 13.432657 13.013996 10.621117 9.482155 9.287507 40 H 12.408052 11.373860 9.223640 8.393298 7.924356 41 H 9.942569 8.981502 6.797475 5.919170 5.502515 42 H 4.148687 2.668287 1.085138 2.174760 2.907596 43 H 3.892958 3.180776 1.092713 2.117073 3.557851 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411889 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742886 4.083305 3.661894 2.647707 22 C 3.118581 4.179319 4.711237 4.633643 3.880060 23 C 4.785108 5.670379 6.419466 6.697118 6.157762 24 C 4.862178 5.630164 6.080318 6.236529 5.774575 25 C 6.107496 6.701723 6.966306 7.141198 6.828485 26 C 7.155354 7.721702 8.096247 8.395801 8.118496 27 C 8.360346 8.825427 9.067439 9.361586 9.174836 28 C 8.658374 9.038519 9.058624 9.245200 9.130764 29 C 7.822675 8.191424 8.070100 8.127915 8.011530 30 C 6.521221 6.991014 6.966202 7.000459 6.782497 31 C 10.017868 10.326329 10.263104 10.451513 10.406353 32 H 5.664160 6.313764 7.002061 6.630661 5.798994 33 H 5.513571 6.103173 5.986492 4.899259 3.914122 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307572 2.181937 1.088651 2.160186 3.324116 36 H 3.477872 4.397053 4.403386 3.725552 2.718673 37 H 5.620887 6.455983 7.292220 7.671058 7.171176 38 H 7.190531 7.817521 8.373586 8.754052 8.426584 39 H 9.207524 9.664836 9.977565 10.338993 10.161636 40 H 8.326679 8.617315 8.319330 8.282131 8.232164 41 H 5.995493 6.454643 6.286913 6.171668 5.937259 42 H 4.304577 5.236328 5.258085 4.251401 2.951247 43 H 4.680610 5.870446 6.284362 5.535242 4.205844 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424745 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128568 3.772884 2.484434 1.398626 31 C 8.822930 7.722904 6.621469 5.702798 4.228347 32 H 6.331663 7.342572 9.050856 9.478889 10.911779 33 H 5.010780 6.458552 8.787044 8.609336 9.786112 34 H 2.952527 3.073430 4.322281 4.697471 6.032269 35 H 4.929639 5.373541 6.847135 6.424953 7.131695 36 H 1.084757 2.125538 4.475281 3.907790 4.939654 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724116 2.737090 2.160555 39 H 8.228582 6.869516 5.064320 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759964 4.148528 6.475284 6.207026 7.351375 43 H 3.057997 4.073607 6.035685 6.087509 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643858 12.776483 11.402044 33 H 11.074162 12.194512 12.175144 11.023466 9.775724 34 H 6.937777 8.214765 8.683275 7.987250 6.667053 35 H 8.197080 9.055481 8.979483 8.023060 7.045144 36 H 6.270537 7.329572 7.304653 6.205471 4.916333 37 H 2.911688 4.247267 5.289143 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631808 9.740130 9.747506 8.640728 7.374736 43 H 8.487239 9.693056 9.916904 8.980118 7.666296 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461942 4.166375 0.000000 34 H 10.073589 5.610190 6.085526 0.000000 35 H 10.098314 8.024335 6.979163 4.187780 0.000000 36 H 8.618721 6.901068 4.882450 3.961570 5.184251 37 H 6.628425 9.736948 9.759670 5.032444 7.664729 38 H 4.579120 11.772926 11.295719 6.813333 8.525181 39 H 2.673591 14.052624 13.176763 8.982339 9.940590 40 H 2.673766 13.255372 11.196535 8.610463 8.216778 41 H 4.593569 10.783061 8.885516 6.287931 6.415693 42 H 11.050029 5.198644 2.576486 4.789563 6.248646 43 H 11.272318 4.796761 3.545964 4.768960 7.313766 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633898 2.243082 0.000000 39 H 8.333145 4.693643 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097639 4.789923 4.289913 4.949499 2.475389 42 H 2.495336 7.476806 8.882136 10.717036 8.887255 43 H 3.194339 6.906352 8.550966 10.577581 9.394367 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010053 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976550062 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000012 0.000011 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2752 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 1510. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001162 -0.000000181 -0.000000479 2 9 0.000000571 0.000001802 -0.000000391 3 9 0.000001425 -0.000000072 0.000000587 4 8 -0.000000174 -0.000000253 -0.000000584 5 1 -0.000000583 0.000000031 -0.000000047 6 7 0.000001177 0.000000081 -0.000000071 7 7 -0.000000076 0.000000211 0.000000079 8 7 0.000000282 -0.000000369 0.000000081 9 7 -0.000000371 -0.000000258 0.000000071 10 7 -0.000000570 -0.000000786 -0.000000517 11 6 0.000000206 -0.000000290 0.000000643 12 6 0.000000962 -0.000000765 0.000001058 13 6 0.000000048 -0.000000700 0.000000381 14 6 -0.000000226 0.000000248 0.000000232 15 6 0.000000697 0.000000005 -0.000000218 16 6 0.000000184 0.000001265 -0.000000295 17 6 0.000000961 0.000001402 -0.000000285 18 6 0.000001337 0.000001065 0.000000261 19 6 0.000001307 0.000001223 0.000000217 20 6 0.000001031 0.000000065 0.000000627 21 6 0.000000297 -0.000000414 0.000000468 22 6 -0.000000248 -0.000000132 -0.000000094 23 6 -0.000000893 0.000000267 -0.000000769 24 6 -0.000000794 -0.000000012 -0.000000223 25 6 -0.000000654 -0.000000050 -0.000000263 26 6 -0.000001040 -0.000000056 -0.000000790 27 6 -0.000001175 0.000000241 -0.000000121 28 6 -0.000000831 -0.000000564 -0.000000001 29 6 -0.000000332 -0.000000381 0.000000427 30 6 -0.000000318 -0.000000903 -0.000000119 31 6 -0.000000635 -0.000000325 0.000000063 32 1 0.000000206 0.000000352 -0.000000103 33 1 0.000001222 -0.000000648 0.000000888 34 1 -0.000000094 0.000000887 -0.000000491 35 1 0.000001668 0.000001537 0.000000222 36 1 0.000000339 -0.000000446 0.000000407 37 1 -0.000001579 0.000000126 -0.000000836 38 1 -0.000001565 -0.000000012 -0.000000750 39 1 -0.000001496 -0.000000098 -0.000000707 40 1 0.000000131 -0.000000734 0.000000314 41 1 0.000000160 -0.000000457 0.000000180 42 1 0.000000570 -0.000000819 0.000000650 43 1 0.000000035 -0.000001082 0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001802 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 0.000000493 RMS 0.000000119 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 50 DE= -8.64D-12 DEPred=-1.08D-11 R= 8.00D-01 Trust test= 8.00D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00148 0.00212 0.00407 0.00988 Eigenvalues --- 0.01159 0.01491 0.01526 0.01539 0.01816 Eigenvalues --- 0.01853 0.01901 0.01961 0.02040 0.02102 Eigenvalues --- 0.02122 0.02170 0.02176 0.02209 0.02210 Eigenvalues --- 0.02228 0.02234 0.02238 0.02247 0.02372 Eigenvalues --- 0.02452 0.02531 0.02577 0.02614 0.02622 Eigenvalues --- 0.02862 0.03638 0.04478 0.05353 0.05582 Eigenvalues --- 0.05722 0.05852 0.06502 0.06704 0.07515 Eigenvalues --- 0.08293 0.08448 0.09152 0.10321 0.12614 Eigenvalues --- 0.12989 0.14794 0.15840 0.15898 0.15968 Eigenvalues --- 0.15997 0.16001 0.16009 0.16015 0.16128 Eigenvalues --- 0.16639 0.17724 0.20181 0.20686 0.21163 Eigenvalues --- 0.22041 0.22628 0.22905 0.22956 0.23980 Eigenvalues --- 0.24132 0.24324 0.24359 0.24446 0.24994 Eigenvalues --- 0.25147 0.25796 0.25957 0.27102 0.27841 Eigenvalues --- 0.29282 0.30186 0.30713 0.31824 0.32556 Eigenvalues --- 0.33322 0.34074 0.34401 0.35011 0.35080 Eigenvalues --- 0.35291 0.35334 0.35402 0.35419 0.35475 Eigenvalues --- 0.35560 0.35616 0.35803 0.35818 0.35950 Eigenvalues --- 0.36101 0.36169 0.36841 0.40429 0.42264 Eigenvalues --- 0.42761 0.43924 0.44319 0.46042 0.46462 Eigenvalues --- 0.46930 0.47915 0.48385 0.49318 0.50004 Eigenvalues --- 0.51006 0.51177 0.52364 0.52968 0.53416 Eigenvalues --- 0.56049 0.56300 0.56951 0.58772 0.61222 Eigenvalues --- 0.64936 0.67582 1.32068 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.66155766D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39004 0.60996 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55822 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98640 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64280 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87390 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 -0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81321 -0.00000 -0.00001 -0.00000 -0.00001 -0.81322 D6 1.73370 -0.00000 -0.00001 -0.00001 -0.00001 1.73369 D7 2.95470 0.00000 -0.00001 -0.00000 -0.00001 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00001 0.00000 0.00001 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00001 -0.00000 -0.00001 -3.12956 D19 0.01008 -0.00000 -0.00001 -0.00000 -0.00001 0.01006 D20 -0.87106 0.00000 0.00001 0.00001 0.00002 -0.87104 D21 -3.02769 0.00000 0.00001 0.00001 0.00002 -3.02767 D22 1.18538 0.00000 0.00001 0.00001 0.00002 1.18540 D23 2.25188 0.00000 0.00002 0.00001 0.00003 2.25191 D24 0.09524 0.00000 0.00002 0.00001 0.00003 0.09527 D25 -1.97487 0.00000 0.00002 0.00001 0.00003 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54405 -0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00000 0.00000 0.00001 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00001 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85303 -0.00000 -0.00001 -0.00000 -0.00001 -2.85304 D48 0.30300 -0.00000 -0.00001 -0.00000 -0.00001 0.30299 D49 -0.25771 -0.00000 -0.00001 -0.00000 -0.00001 -0.25772 D50 2.89831 0.00000 -0.00001 -0.00000 -0.00001 2.89831 D51 2.32129 -0.00000 -0.00001 -0.00000 -0.00001 2.32127 D52 -0.80587 -0.00000 -0.00001 -0.00000 -0.00001 -0.80588 D53 0.03126 0.00000 0.00001 0.00000 0.00002 0.03128 D54 3.04260 0.00000 0.00001 0.00000 0.00001 3.04261 D55 -2.52025 0.00000 0.00001 -0.00000 0.00001 -2.52024 D56 0.49109 0.00000 0.00001 0.00000 0.00001 0.49109 D57 1.19203 0.00000 0.00002 0.00000 0.00002 1.19205 D58 -2.07982 0.00000 0.00001 0.00000 0.00002 -2.07980 D59 -0.21470 -0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00001 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24018 0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00001 0.00001 0.00002 -0.09141 D76 3.02309 0.00000 0.00001 0.00001 0.00002 3.02310 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68798 0.00000 0.00000 0.00001 0.00001 -2.68798 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 -0.00002 -0.00002 -3.14158 D86 0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00000 D87 -0.00065 0.00000 -0.00000 -0.00002 -0.00002 -0.00067 D88 3.14093 0.00000 -0.00000 -0.00002 -0.00002 3.14091 D89 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.082093D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732468 5.276430 7.318774 2 9 0 -1.124403 7.878693 3.771775 3 9 0 3.833929 9.718400 3.960068 4 8 0 3.139082 5.677521 4.877583 5 1 0 3.376417 5.429723 3.957976 6 7 0 5.319150 7.406069 0.969660 7 7 0 4.495491 6.001714 2.519264 8 7 0 4.997229 7.113002 3.110242 9 7 0 2.016845 7.547585 8.471756 10 7 0 -0.447703 9.373967 15.437934 11 6 0 4.708874 6.227701 1.237357 12 6 0 5.478512 7.936208 2.169391 13 6 0 4.933971 7.260246 4.555035 14 6 0 3.530281 6.987452 5.059166 15 6 0 2.380734 8.044581 4.920328 16 6 0 1.044458 7.520390 4.566190 17 6 0 0.090679 8.348025 4.105453 18 6 0 0.283306 9.778582 4.194139 19 6 0 1.558794 10.217517 4.182708 20 6 0 2.589540 9.395961 4.384074 21 6 0 3.039332 7.615316 6.291259 22 6 0 2.290210 6.928043 7.363108 23 6 0 1.089579 5.482285 8.895312 24 6 0 1.332999 6.743725 9.357241 25 6 0 0.942553 7.293528 10.668601 26 6 0 0.246916 6.522307 11.606536 27 6 0 -0.112778 7.051947 12.832766 28 6 0 0.221302 8.374067 13.142941 29 6 0 0.915969 9.154766 12.215128 30 6 0 1.270537 8.614376 10.991002 31 6 0 -0.148951 8.927364 14.412679 32 1 0 4.414240 5.518382 0.477272 33 1 0 5.925165 8.892207 2.399015 34 1 0 0.837597 6.466765 4.694192 35 1 0 -0.579346 10.398783 4.431506 36 1 0 3.646335 8.420483 6.691197 37 1 0 0.579858 4.667483 9.386916 38 1 0 -0.019801 5.495994 11.383264 39 1 0 -0.651465 6.446409 13.552197 40 1 0 1.174722 10.179390 12.455808 41 1 0 1.808562 9.212733 10.266887 42 1 0 5.278489 8.256958 4.810766 43 1 0 5.595321 6.522917 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845848 4.923949 4.201589 0.000000 5 H 3.744466 5.127329 4.313011 0.981533 0.000000 6 N 7.596769 7.042344 4.061440 4.797129 4.075561 7 N 5.585305 6.055992 4.040710 2.739820 1.910339 8 N 5.634128 6.204698 2.977174 2.938845 2.485782 9 N 2.562885 5.662764 5.326308 4.204121 5.167976 10 N 9.352203 11.781045 12.255301 11.749457 12.726758 11 C 6.837217 6.570858 4.512611 4.002273 3.132727 12 C 6.900971 6.794809 3.014529 4.231892 3.728312 13 C 4.671552 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910984 2.959442 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617379 2.337399 3.602746 2.807237 3.190430 17 C 4.738734 1.344633 3.988858 4.125595 4.397079 18 C 5.668579 2.402002 3.558839 5.043932 5.341879 19 C 5.854862 3.583086 2.339856 4.857132 5.126131 20 C 5.130065 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045888 4.663672 2.908990 3.875529 23 C 1.714979 6.074135 7.059232 4.514502 5.441477 24 C 2.543202 6.206804 6.650776 4.946318 5.920660 25 C 3.989234 7.223637 7.697043 6.400946 7.377665 26 C 4.705739 8.068691 9.030512 7.372726 8.335945 27 C 6.079597 9.154695 10.070315 8.703366 9.673054 28 C 6.767562 9.480246 9.959089 9.170657 10.148275 29 C 6.299400 8.779618 8.773722 8.418612 9.386709 30 C 4.984026 7.641610 7.564647 7.034946 8.002511 31 C 8.197106 10.736855 11.213659 10.596730 11.574217 32 H 7.352319 6.863045 5.486964 4.584113 3.633214 33 H 7.406523 7.253144 2.737289 4.923390 4.573322 34 H 3.017635 2.587245 4.482195 2.439953 2.839555 35 H 6.318172 2.661426 4.490231 6.026277 6.368975 36 H 3.733873 5.619297 3.029661 3.327213 4.060541 37 H 2.444696 6.689258 8.096383 5.282413 6.154278 38 H 4.431561 8.051842 9.369300 7.234319 8.165389 39 H 6.775511 9.896048 11.083033 9.497809 10.454977 40 H 7.123146 9.273166 8.914118 9.030782 9.980978 41 H 4.918500 7.250409 6.643326 6.581232 7.521415 42 H 5.267629 6.497662 2.224016 3.351869 3.512604 43 H 4.666440 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149584 0.000000 10 N 15.699050 14.237250 13.664964 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200970 14.602787 13 C 3.608953 2.433214 1.453653 4.892126 12.323462 14 C 4.483230 2.890400 2.442540 3.774919 11.368317 15 C 4.964853 3.796131 3.315161 3.604450 10.972117 16 C 5.587584 4.290212 4.232038 4.024888 11.129110 17 C 6.169067 5.236749 5.156545 4.838949 11.391556 18 C 6.433181 5.900207 5.522790 5.126452 11.274795 19 C 5.689306 5.400392 4.755106 5.072897 11.463757 20 C 4.802986 4.316374 3.554084 4.522567 11.463557 21 C 5.793166 4.353396 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579148 2.458612 5.385868 26 C 11.817434 10.044895 9.751995 3.743086 4.826393 27 C 13.052377 11.344931 10.983777 4.878459 3.505831 28 C 13.233059 11.694412 11.182791 5.072180 2.591208 29 C 12.202725 10.805762 10.184519 4.219928 3.506298 30 C 10.875596 9.433805 8.845831 2.835775 4.827476 31 C 14.592095 13.098992 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196463 33 H 2.149166 3.226977 2.128962 7.345826 14.520983 34 H 5.902436 4.280978 4.497672 4.102291 11.204098 35 H 7.465452 6.981752 6.606079 5.585084 11.054819 36 H 6.046763 4.896584 4.044461 2.566628 9.704415 37 H 10.040466 8.017294 8.055455 3.346257 7.734448 38 H 11.857316 9.960627 9.809597 4.102905 5.626911 39 H 13.960281 12.182550 11.890606 5.843231 3.488283 40 H 12.521949 11.278980 10.552435 4.848529 3.489132 41 H 10.100827 8.806583 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123270 43 H 4.151317 2.778065 2.083236 5.078778 12.379506 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611999 1.516216 0.000000 15 C 4.720759 4.144349 2.695856 1.567882 0.000000 16 C 5.116651 5.057508 3.898219 2.589665 1.478453 17 C 5.835192 5.739919 4.984261 3.819894 2.449582 18 C 6.398200 5.872317 5.301032 4.368240 2.816614 19 C 5.875094 4.962057 4.502877 3.884361 2.437482 20 C 4.942801 3.921972 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397767 6.064529 4.789423 4.902340 24 C 8.808821 8.382868 6.024532 4.833312 4.740904 25 C 10.211245 9.655285 7.301248 6.185126 5.972862 26 C 11.292286 10.882482 8.499218 7.339271 7.181634 27 C 12.584960 12.072779 9.697108 8.585156 8.355214 28 C 12.903027 12.175745 9.859106 8.844177 8.507824 29 C 11.977700 11.100383 8.854975 7.920838 7.522775 30 C 10.613763 9.797335 7.528353 6.552863 6.197603 31 C 14.299502 13.511063 11.215549 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054622 4.431532 34 H 5.195540 5.483792 4.174836 2.766742 2.218538 35 H 7.454246 6.919472 6.345261 5.377748 3.813567 36 H 5.973412 4.902869 2.750881 2.174988 2.208851 37 H 9.268137 9.315258 7.001985 5.728584 5.882036 38 H 11.217628 11.003705 8.618419 7.404170 7.350333 39 H 13.432660 13.014008 10.621128 9.482158 9.287494 40 H 12.408050 11.373866 9.223642 8.393297 7.924350 41 H 9.942567 8.981508 6.797474 5.919169 5.502513 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118576 4.179306 4.711220 4.633632 3.880058 23 C 4.785102 5.670363 6.419445 6.697106 6.157760 24 C 4.862164 5.630135 6.080283 6.236506 5.774568 25 C 6.107476 6.701684 6.966258 7.141167 6.828474 26 C 7.155327 7.721652 8.096189 8.395762 8.118480 27 C 8.360317 8.825373 9.067375 9.361543 9.174819 28 C 8.658349 9.038470 9.058563 9.245159 9.130748 29 C 7.822656 8.191384 8.070048 8.127880 8.011518 30 C 6.521205 6.990980 6.966157 7.000430 6.782487 31 C 10.017841 10.326276 10.263039 10.451469 10.406336 32 H 5.664161 6.313775 7.002072 6.630663 5.798987 33 H 5.513604 6.103220 5.986544 4.899307 3.914157 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718674 37 H 5.620883 6.455969 7.292202 7.671048 7.171174 38 H 7.190502 7.817469 8.373526 8.754013 8.426568 39 H 9.207492 9.664777 9.977496 10.338947 10.161616 40 H 8.326663 8.617278 8.319281 8.282098 8.232153 41 H 5.995484 6.454620 6.286880 6.171646 5.937254 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050860 9.478890 10.911780 33 H 5.010793 6.458564 8.787055 8.609348 9.786125 34 H 2.952529 3.073430 4.322280 4.697463 6.032256 35 H 4.929624 5.373516 6.847104 6.424903 7.131629 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207028 7.351378 43 H 3.057996 4.073609 6.035689 6.087518 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643857 12.776480 11.402042 33 H 11.074176 12.194526 12.175158 11.023478 9.775735 34 H 6.937758 8.214745 8.683259 7.987238 6.667044 35 H 8.197001 9.055394 8.979399 8.022987 7.045080 36 H 6.270540 7.329576 7.304656 6.205472 4.916333 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631815 9.740138 9.747512 8.640730 7.374737 43 H 8.487258 9.693076 9.916920 8.980128 7.666304 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073570 5.610189 6.085552 0.000000 35 H 10.098224 8.024349 6.979216 4.187780 0.000000 36 H 8.618724 6.901068 4.882460 3.961572 5.184232 37 H 6.628427 9.736954 9.759680 5.032445 7.664701 38 H 4.579120 11.772929 11.295734 6.813311 8.525102 39 H 2.673591 14.052625 13.176778 8.982315 9.940496 40 H 2.673766 13.255368 11.196546 8.610454 8.216709 41 H 4.593569 10.783059 8.885526 6.287928 6.415644 42 H 11.050035 5.198643 2.576485 4.789561 6.248638 43 H 11.272335 4.796765 3.545948 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333149 4.693645 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882146 10.717045 8.887255 43 H 3.194338 6.906354 8.550988 10.577604 9.394374 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010054 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981188794 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000033 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3307 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001009 0.000000127 -0.000000536 2 9 0.000000588 0.000001921 -0.000000486 3 9 0.000001218 -0.000000152 0.000000698 4 8 -0.000000483 -0.000000103 -0.000000189 5 1 -0.000000402 0.000000082 -0.000000228 6 7 0.000000831 -0.000000170 0.000000447 7 7 0.000000129 -0.000000126 0.000000079 8 7 0.000000390 -0.000000446 0.000000454 9 7 -0.000000230 -0.000000244 -0.000000054 10 7 -0.000000624 -0.000000593 -0.000000116 11 6 0.000000376 0.000000085 0.000000126 12 6 0.000000867 -0.000000448 0.000000569 13 6 0.000000314 -0.000000683 0.000000330 14 6 0.000000140 -0.000000144 0.000000103 15 6 0.000000359 0.000000316 0.000000100 16 6 0.000000403 0.000000845 -0.000000144 17 6 0.000000722 0.000001270 -0.000000177 18 6 0.000001298 0.000001327 0.000000078 19 6 0.000001620 0.000000755 0.000000390 20 6 0.000001276 0.000000385 0.000000391 21 6 0.000000065 -0.000000243 0.000000276 22 6 -0.000000334 -0.000000138 -0.000000135 23 6 -0.000001187 0.000000058 -0.000000581 24 6 -0.000000717 -0.000000128 -0.000000304 25 6 -0.000000732 -0.000000221 -0.000000234 26 6 -0.000001198 -0.000000120 -0.000000482 27 6 -0.000001136 -0.000000199 -0.000000486 28 6 -0.000000685 -0.000000396 -0.000000139 29 6 -0.000000235 -0.000000515 0.000000093 30 6 -0.000000239 -0.000000380 0.000000069 31 6 -0.000000664 -0.000000461 -0.000000102 32 1 0.000000205 0.000000307 -0.000000035 33 1 0.000001243 -0.000000635 0.000000850 34 1 -0.000000098 0.000000977 -0.000000434 35 1 0.000001480 0.000001616 0.000000098 36 1 0.000000361 -0.000000545 0.000000370 37 1 -0.000001574 0.000000161 -0.000000801 38 1 -0.000001548 0.000000031 -0.000000747 39 1 -0.000001509 -0.000000130 -0.000000661 40 1 0.000000152 -0.000000657 0.000000326 41 1 0.000000106 -0.000000492 0.000000241 42 1 0.000000597 -0.000000865 0.000000634 43 1 -0.000000136 -0.000001030 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 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 0.000000120 RMS 0.000000030 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 51 DE= -7.28D-12 DEPred=-4.08D-11 R= 1.78D-01 Trust test= 1.78D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00190 0.00264 0.00317 0.00949 Eigenvalues --- 0.01221 0.01470 0.01504 0.01534 0.01817 Eigenvalues --- 0.01858 0.01912 0.01952 0.02046 0.02100 Eigenvalues --- 0.02121 0.02170 0.02177 0.02207 0.02211 Eigenvalues --- 0.02216 0.02233 0.02238 0.02245 0.02379 Eigenvalues --- 0.02456 0.02527 0.02575 0.02597 0.02620 Eigenvalues --- 0.02838 0.03634 0.04379 0.05349 0.05538 Eigenvalues --- 0.05691 0.05834 0.06523 0.06644 0.07519 Eigenvalues --- 0.08169 0.08486 0.09088 0.10075 0.12504 Eigenvalues --- 0.12982 0.14696 0.15828 0.15912 0.15968 Eigenvalues --- 0.15984 0.16001 0.16008 0.16014 0.16124 Eigenvalues --- 0.16649 0.17628 0.20068 0.20648 0.21124 Eigenvalues --- 0.22045 0.22615 0.22922 0.23006 0.23956 Eigenvalues --- 0.24135 0.24314 0.24380 0.24555 0.24997 Eigenvalues --- 0.25164 0.25755 0.25971 0.27073 0.27926 Eigenvalues --- 0.29138 0.30175 0.30797 0.31799 0.32479 Eigenvalues --- 0.33311 0.34104 0.34382 0.35010 0.35067 Eigenvalues --- 0.35263 0.35332 0.35404 0.35409 0.35475 Eigenvalues --- 0.35557 0.35606 0.35785 0.35814 0.35958 Eigenvalues --- 0.36112 0.36167 0.36840 0.40427 0.42272 Eigenvalues --- 0.42751 0.42989 0.44412 0.46033 0.46444 Eigenvalues --- 0.46925 0.47861 0.48375 0.49398 0.50095 Eigenvalues --- 0.50951 0.51290 0.52297 0.52983 0.53408 Eigenvalues --- 0.56037 0.56313 0.57007 0.58855 0.61288 Eigenvalues --- 0.64938 0.67482 1.29753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.59740684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60730 0.39270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00001 -0.00001 3.13998 D5 -0.81322 0.00000 0.00000 -0.00001 -0.00000 -0.81323 D6 1.73369 -0.00000 0.00001 -0.00001 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00001 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00001 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00001 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00001 -0.00001 -0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00001 0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00001 0.00000 -3.02767 D22 1.18540 -0.00000 -0.00001 0.00001 0.00000 1.18541 D23 2.25191 -0.00000 -0.00001 0.00002 0.00001 2.25191 D24 0.09527 -0.00000 -0.00001 0.00002 0.00001 0.09528 D25 -1.97483 -0.00000 -0.00001 0.00002 0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00001 -0.00001 -0.00001 -2.85305 D48 0.30299 0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00000 2.89831 D51 2.32127 0.00000 0.00001 -0.00001 -0.00001 2.32127 D52 -0.80588 0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 -0.00001 0.00002 0.00001 0.03129 D54 3.04261 -0.00000 -0.00001 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 -0.00000 0.00001 0.00001 -2.52023 D56 0.49109 -0.00000 -0.00000 0.00001 0.00001 0.49110 D57 1.19205 -0.00000 -0.00001 0.00002 0.00001 1.19206 D58 -2.07980 -0.00000 -0.00001 0.00001 0.00001 -2.07979 D59 -0.21470 0.00000 -0.00000 0.00001 0.00000 -0.21469 D60 -2.56660 0.00000 -0.00000 0.00001 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00001 -0.00000 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00001 0.00001 0.00001 -0.09140 D76 3.02310 -0.00000 -0.00001 0.00001 0.00000 3.02311 D77 1.24751 -0.00000 -0.00000 0.00001 0.00000 1.24751 D78 -1.92117 -0.00000 -0.00000 0.00001 0.00000 -1.92117 D79 -2.68798 0.00000 -0.00000 0.00001 0.00000 -2.68797 D80 0.42654 -0.00000 -0.00000 0.00001 0.00000 0.42654 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00001 0.00001 3.14003 D84 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D85 -3.14158 0.00000 0.00001 0.00009 0.00010 -3.14148 D86 0.00000 0.00000 0.00001 0.00009 0.00010 0.00010 D87 -0.00067 0.00000 0.00001 0.00010 0.00010 -0.00057 D88 3.14091 0.00000 0.00001 0.00010 0.00010 3.14102 D89 -3.14149 -0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00029 -0.00000 0.00000 0.00001 0.00001 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00001 0.00012 D92 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00001 -0.00001 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00001 -0.00001 -0.00029 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000338 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-8.644269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732449 5.276431 7.318764 2 9 0 -1.124401 7.878756 3.771796 3 9 0 3.833957 9.718389 3.960066 4 8 0 3.139062 5.677517 4.877574 5 1 0 3.376392 5.429722 3.957965 6 7 0 5.319158 7.406053 0.969658 7 7 0 4.495474 6.001705 2.519256 8 7 0 4.997227 7.112983 3.110239 9 7 0 2.016849 7.547578 8.471756 10 7 0 -0.447727 9.373971 15.437921 11 6 0 4.708863 6.227693 1.237350 12 6 0 5.478525 7.936185 2.169392 13 6 0 4.933971 7.260223 4.555032 14 6 0 3.530278 6.987443 5.059162 15 6 0 2.380746 8.044587 4.920331 16 6 0 1.044460 7.520417 4.566195 17 6 0 0.090690 8.348068 4.105470 18 6 0 0.283337 9.778622 4.194169 19 6 0 1.558831 10.217538 4.182732 20 6 0 2.589567 9.395967 4.384084 21 6 0 3.039338 7.615307 6.291260 22 6 0 2.290207 6.928038 7.363105 23 6 0 1.089562 5.482285 8.895303 24 6 0 1.332996 6.743721 9.357238 25 6 0 0.942551 7.293524 10.668598 26 6 0 0.247008 6.522269 11.606576 27 6 0 -0.112691 7.051911 12.832803 28 6 0 0.221290 8.374067 13.142934 29 6 0 0.915866 9.154798 12.215080 30 6 0 1.270439 8.614405 10.990957 31 6 0 -0.148969 8.927366 14.412669 32 1 0 4.414220 5.518382 0.477262 33 1 0 5.925193 8.892176 2.399020 34 1 0 0.837587 6.466793 4.694188 35 1 0 -0.579304 10.398833 4.431550 36 1 0 3.646352 8.420464 6.691202 37 1 0 0.579825 4.667490 9.386900 38 1 0 -0.019624 5.495926 11.383341 39 1 0 -0.651304 6.446346 13.552268 40 1 0 1.174543 10.179448 12.455726 41 1 0 1.808394 9.212788 10.266811 42 1 0 5.278500 8.256930 4.810767 43 1 0 5.595313 6.522884 5.016530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952158 5.291976 0.000000 4 O 2.845846 4.923953 4.201588 0.000000 5 H 3.744465 5.127334 4.313008 0.981533 0.000000 6 N 7.596771 7.042363 4.061436 4.797130 4.075562 7 N 5.585303 6.056002 4.040703 2.739820 1.910338 8 N 5.634127 6.204707 2.977170 2.938845 2.485783 9 N 2.562885 5.662751 5.326316 4.204121 5.167976 10 N 9.352203 11.781003 12.255309 11.749458 12.726758 11 C 6.837217 6.570874 4.512605 4.002274 3.132728 12 C 6.900972 6.794824 3.014526 4.231893 3.728313 13 C 4.671551 6.140025 2.758006 2.414682 2.476545 14 C 3.356419 4.910986 2.959443 1.379105 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958881 16 C 3.617380 2.337399 3.602744 2.807239 3.190431 17 C 4.738733 1.344633 3.988856 4.125598 4.397083 18 C 5.668576 2.402003 3.558839 5.043934 5.341883 19 C 5.854860 3.583085 2.339857 4.857132 5.126132 20 C 5.130066 4.058372 1.353608 3.791087 4.065927 21 C 2.869506 4.873789 3.238647 2.400726 3.214755 22 C 1.743808 5.045881 4.663678 2.908990 3.875529 23 C 1.714979 6.074128 7.059238 4.514501 5.441476 24 C 2.543202 6.206792 6.650784 4.946318 5.920659 25 C 3.989234 7.223619 7.697051 6.400945 7.377664 26 C 4.705738 8.068742 9.030531 7.372723 8.335943 27 C 6.079597 9.154730 10.070332 8.703363 9.673052 28 C 6.767562 9.480213 9.959097 9.170657 10.148274 29 C 6.299401 8.779523 8.773719 8.418615 9.386710 30 C 4.984027 7.641513 7.564643 7.034949 8.002513 31 C 8.197106 10.736816 11.213667 10.596731 11.574217 32 H 7.352318 6.863063 5.486957 4.584113 3.633214 33 H 7.406524 7.253158 2.737290 4.923391 4.573323 34 H 3.017639 2.587246 4.482192 2.439954 2.839554 35 H 6.318166 2.661427 4.490231 6.026277 6.368978 36 H 3.733872 5.619293 3.029671 3.327213 4.060542 37 H 2.444696 6.689246 8.096387 5.282412 6.154276 38 H 4.431560 8.051959 9.369327 7.234313 8.165385 39 H 6.775511 9.896123 11.083057 9.497804 10.454975 40 H 7.123146 9.273024 8.914106 9.030787 9.980980 41 H 4.918501 7.250251 6.643310 6.581238 7.521418 42 H 5.267628 6.497662 2.224019 3.351869 3.512605 43 H 4.666438 6.967231 3.798650 2.601369 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630653 6.149585 0.000000 10 N 15.699054 14.237251 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200973 14.602793 13 C 3.608953 2.433214 1.453653 4.892126 12.323469 14 C 4.483232 2.890399 2.442540 3.774919 11.368319 15 C 4.964858 3.796130 3.315161 3.604449 10.972111 16 C 5.587593 4.290214 4.232041 4.024883 11.129094 17 C 6.169084 5.236756 5.156552 4.838938 11.391524 18 C 6.433199 5.900215 5.522797 5.126438 11.274758 19 C 5.689319 5.400396 4.755110 5.072888 11.463733 20 C 4.802991 4.316373 3.554085 4.522566 11.463549 21 C 5.793169 4.353396 3.768893 2.409281 9.945549 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187286 7.247345 7.169100 2.303191 7.766230 24 C 9.310192 7.570327 7.251755 1.377650 6.860313 25 C 10.641278 8.983531 8.579148 2.458613 5.385868 26 C 11.817436 10.044890 9.751988 3.743086 4.826393 27 C 13.052380 11.344927 10.983772 4.878459 3.505831 28 C 13.233063 11.694412 11.182794 5.072181 2.591208 29 C 12.202730 10.805767 10.184530 4.219929 3.506298 30 C 10.875600 9.433810 8.845842 2.835775 4.827476 31 C 14.592099 13.098993 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345830 14.520990 34 H 5.902441 4.280978 4.497673 4.102289 11.204085 35 H 7.465473 6.981760 6.606086 5.585064 11.054767 36 H 6.046766 4.896585 4.044461 2.566628 9.704419 37 H 10.040467 8.017292 8.055455 3.346257 7.734448 38 H 11.857317 9.960619 9.809581 4.102905 5.626911 39 H 13.960284 12.182544 11.890596 5.843231 3.488283 40 H 12.521953 11.278987 10.552452 4.848529 3.489132 41 H 10.100832 8.806592 8.111372 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954229 12.123278 43 H 4.151316 2.778066 2.083236 5.078778 12.379516 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720761 4.144352 2.695854 1.567881 0.000000 16 C 5.116658 5.057515 3.898220 2.589665 1.478454 17 C 5.835206 5.739932 4.984264 3.819895 2.449583 18 C 6.398215 5.872331 5.301033 4.368240 2.816614 19 C 5.875103 4.962067 4.502876 3.884360 2.437481 20 C 4.942803 3.921977 3.175981 2.672387 1.468807 21 C 5.500435 4.800249 2.594264 1.467412 1.580338 22 C 6.623084 6.177085 3.871060 2.617146 2.687382 23 C 8.502894 8.397768 6.064528 4.789423 4.902341 24 C 8.808822 8.382870 6.024532 4.833312 4.740904 25 C 10.211246 9.655288 7.301249 6.185126 5.972861 26 C 11.292287 10.882480 8.499204 7.339269 7.181654 27 C 12.584961 12.072778 9.697097 8.585154 8.355229 28 C 12.903029 12.175750 9.859111 8.844178 8.507820 29 C 11.977701 11.100393 8.854994 7.920842 7.522752 30 C 10.613764 9.797345 7.528373 6.552867 6.197577 31 C 14.299503 13.511068 11.215554 10.236613 9.863226 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079889 2.879962 4.054625 4.431537 34 H 5.195543 5.483796 4.174836 2.766743 2.218538 35 H 7.454263 6.919486 6.345261 5.377746 3.813565 36 H 5.973414 4.902872 2.750881 2.174989 2.208852 37 H 9.268137 9.315260 7.001986 5.728584 5.882035 38 H 11.217629 11.003698 8.618390 7.404165 7.350370 39 H 13.432661 13.014003 10.621108 9.482154 9.287520 40 H 12.408051 11.373880 9.223673 8.393303 7.924313 41 H 9.942569 8.981524 6.797511 5.919176 5.502465 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892959 3.180763 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742879 4.083291 3.661884 2.647709 22 C 3.118574 4.179299 4.711211 4.633626 3.880058 23 C 4.785101 5.670357 6.419437 6.697101 6.157761 24 C 4.862161 5.630126 6.080271 6.236499 5.774569 25 C 6.107470 6.701670 6.966241 7.141157 6.828473 26 C 7.155361 7.721694 8.096229 8.395794 8.118504 27 C 8.360342 8.825402 9.067403 9.361566 9.174838 28 C 8.658336 9.038444 9.058533 9.245140 9.130743 29 C 7.822607 8.191306 8.069961 8.127819 8.011488 30 C 6.521154 6.990899 6.966067 7.000367 6.782456 31 C 10.017826 10.326246 10.263005 10.451447 10.406329 32 H 5.664167 6.313789 7.002088 6.630673 5.798989 33 H 5.513612 6.103232 5.986558 4.899319 3.914164 34 H 1.081342 2.107994 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397042 4.403366 3.725539 2.718675 37 H 5.620879 6.455959 7.292190 7.671040 7.171173 38 H 7.190572 7.817563 8.373618 8.754080 8.426612 39 H 9.207538 9.664837 9.977556 10.338994 10.161648 40 H 8.326588 8.617161 8.319149 8.282002 8.232104 41 H 5.995393 6.454484 6.286728 6.171534 5.937193 42 H 4.304574 5.236328 5.258079 4.251394 2.951241 43 H 4.680612 5.870452 6.284361 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762254 2.420054 30 C 5.119995 4.128568 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911780 33 H 5.010796 6.458567 8.787057 8.609351 9.786129 34 H 2.952530 3.073430 4.322281 4.697463 6.032254 35 H 4.929616 5.373503 6.847091 6.424885 7.131604 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402382 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148527 6.475283 6.207029 7.351380 43 H 3.057995 4.073609 6.035687 6.087517 7.361247 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643857 12.776477 11.402039 33 H 11.074173 12.194525 12.175164 11.023491 9.775748 34 H 6.937793 8.214770 8.683250 7.987197 6.667001 35 H 8.197045 9.055423 8.979357 8.022874 7.044967 36 H 6.270533 7.329571 7.304659 6.205484 4.916347 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631800 9.740127 9.747517 8.640752 7.374760 43 H 8.487230 9.693055 9.916927 8.980163 7.666340 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461963 4.166375 0.000000 34 H 10.073559 5.610191 6.085557 0.000000 35 H 10.098176 8.024368 6.979231 4.187780 0.000000 36 H 8.618727 6.901069 4.882464 3.961573 5.184221 37 H 6.628426 9.736953 9.759682 5.032443 7.664684 38 H 4.579120 11.772936 11.295724 6.813382 8.525207 39 H 2.673591 14.052630 13.176772 8.982360 9.940565 40 H 2.673766 13.255363 11.196565 8.610391 8.216539 41 H 4.593569 10.783053 8.885547 6.287852 6.415457 42 H 11.050042 5.198643 2.576484 4.789561 6.248634 43 H 11.272344 4.796765 3.545945 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633888 2.243083 0.000000 39 H 8.333139 4.693644 2.450829 0.000000 40 H 6.514108 6.336645 4.950902 4.297927 0.000000 41 H 4.097663 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882116 10.717025 8.887291 43 H 3.194337 6.906356 8.550932 10.577566 9.394430 41 42 43 41 H 0.000000 42 H 6.536338 0.000000 43 H 7.010121 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983772491 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000070 0.000052 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000998 0.000000122 -0.000000532 2 9 0.000000594 0.000001914 -0.000000497 3 9 0.000001233 -0.000000102 0.000000717 4 8 -0.000000494 0.000000024 -0.000000151 5 1 -0.000000369 0.000000063 -0.000000239 6 7 0.000000818 -0.000000199 0.000000507 7 7 0.000000130 -0.000000142 0.000000067 8 7 0.000000450 -0.000000410 0.000000409 9 7 -0.000000332 -0.000000248 -0.000000045 10 7 -0.000000558 -0.000000725 -0.000000396 11 6 0.000000350 0.000000081 0.000000078 12 6 0.000000895 -0.000000433 0.000000624 13 6 0.000000196 -0.000000694 0.000000376 14 6 0.000000205 -0.000000156 0.000000027 15 6 0.000000401 0.000000285 0.000000136 16 6 0.000000389 0.000000850 -0.000000156 17 6 0.000000738 0.000001436 -0.000000151 18 6 0.000001322 0.000001210 0.000000075 19 6 0.000001565 0.000000718 0.000000408 20 6 0.000001203 0.000000397 0.000000375 21 6 0.000000039 -0.000000263 0.000000141 22 6 -0.000000312 -0.000000175 -0.000000069 23 6 -0.000001161 0.000000067 -0.000000550 24 6 -0.000000709 -0.000000109 -0.000000291 25 6 -0.000000728 -0.000000205 -0.000000251 26 6 -0.000001169 -0.000000096 -0.000000511 27 6 -0.000001163 -0.000000281 -0.000000545 28 6 -0.000000680 -0.000000432 -0.000000194 29 6 -0.000000181 -0.000000504 0.000000035 30 6 -0.000000233 -0.000000438 0.000000033 31 6 -0.000000775 -0.000000233 0.000000345 32 1 0.000000192 0.000000309 -0.000000045 33 1 0.000001252 -0.000000655 0.000000828 34 1 -0.000000114 0.000000949 -0.000000413 35 1 0.000001515 0.000001606 0.000000082 36 1 0.000000383 -0.000000551 0.000000382 37 1 -0.000001566 0.000000156 -0.000000819 38 1 -0.000001573 0.000000044 -0.000000746 39 1 -0.000001547 -0.000000120 -0.000000646 40 1 0.000000170 -0.000000636 0.000000356 41 1 0.000000127 -0.000000501 0.000000260 42 1 0.000000611 -0.000000873 0.000000626 43 1 -0.000000117 -0.000001052 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000035 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 52 DE= -1.23D-11 DEPred=-8.64D-12 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00185 0.00269 0.00359 0.00972 Eigenvalues --- 0.01191 0.01486 0.01525 0.01538 0.01817 Eigenvalues --- 0.01854 0.01908 0.01957 0.02044 0.02101 Eigenvalues --- 0.02121 0.02170 0.02175 0.02206 0.02214 Eigenvalues --- 0.02219 0.02234 0.02241 0.02247 0.02383 Eigenvalues --- 0.02444 0.02529 0.02570 0.02602 0.02618 Eigenvalues --- 0.02847 0.03608 0.04395 0.05322 0.05569 Eigenvalues --- 0.05713 0.05849 0.06542 0.06667 0.07519 Eigenvalues --- 0.08209 0.08530 0.09147 0.10169 0.12472 Eigenvalues --- 0.13016 0.14843 0.15839 0.15906 0.15975 Eigenvalues --- 0.15985 0.16001 0.16008 0.16014 0.16119 Eigenvalues --- 0.16632 0.17655 0.20156 0.20649 0.21132 Eigenvalues --- 0.22045 0.22659 0.22922 0.22953 0.23959 Eigenvalues --- 0.24180 0.24319 0.24382 0.24492 0.24999 Eigenvalues --- 0.25166 0.25780 0.25957 0.27096 0.27907 Eigenvalues --- 0.29274 0.30183 0.30743 0.31799 0.32429 Eigenvalues --- 0.33324 0.34075 0.34408 0.35012 0.35080 Eigenvalues --- 0.35283 0.35331 0.35404 0.35416 0.35475 Eigenvalues --- 0.35564 0.35602 0.35777 0.35811 0.35954 Eigenvalues --- 0.36081 0.36168 0.36783 0.40471 0.42272 Eigenvalues --- 0.42758 0.43356 0.44385 0.46030 0.46481 Eigenvalues --- 0.46921 0.47839 0.48377 0.49424 0.50112 Eigenvalues --- 0.50991 0.51377 0.52356 0.52955 0.53352 Eigenvalues --- 0.55957 0.56343 0.56985 0.58869 0.61335 Eigenvalues --- 0.64936 0.67548 1.31840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.16858353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47207 0.52793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00001 0.00000 0.00001 3.13999 D5 -0.81323 0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73369 0.00000 0.00000 0.00001 0.00001 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00001 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00001 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18539 D23 2.25191 -0.00000 -0.00000 -0.00002 -0.00002 2.25189 D24 0.09528 -0.00000 -0.00000 -0.00002 -0.00002 0.09526 D25 -1.97483 -0.00000 -0.00000 -0.00002 -0.00002 -1.97485 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25773 0.00000 0.00000 0.00000 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00001 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03129 -0.00000 -0.00001 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52023 -0.00000 -0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00001 -0.00001 0.49109 D57 1.19206 -0.00000 -0.00001 -0.00001 -0.00002 1.19204 D58 -2.07979 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 0.00000 0.00000 0.00000 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09140 -0.00000 -0.00000 -0.00001 -0.00001 -0.09142 D76 3.02311 -0.00000 -0.00000 -0.00001 -0.00001 3.02310 D77 1.24751 -0.00000 -0.00000 -0.00001 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68797 -0.00000 -0.00000 -0.00001 -0.00001 -2.68798 D80 0.42654 -0.00000 -0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00001 -0.00000 -0.00001 3.14003 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14148 -0.00000 -0.00005 0.00000 -0.00005 -3.14153 D86 0.00010 -0.00000 -0.00005 -0.00000 -0.00005 0.00005 D87 -0.00057 -0.00000 -0.00005 -0.00000 -0.00006 -0.00062 D88 3.14102 -0.00000 -0.00006 -0.00000 -0.00006 3.14096 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00001 0.00000 -0.00001 -3.14129 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.383877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732441 5.276438 7.318764 2 9 0 -1.124396 7.878715 3.771752 3 9 0 3.833944 9.718399 3.960080 4 8 0 3.139070 5.677522 4.877582 5 1 0 3.376411 5.429722 3.957977 6 7 0 5.319150 7.406063 0.969666 7 7 0 4.495499 6.001702 2.519270 8 7 0 4.997231 7.112994 3.110248 9 7 0 2.016840 7.547585 8.471756 10 7 0 -0.447687 9.373958 15.437944 11 6 0 4.708880 6.227691 1.237363 12 6 0 5.478509 7.936203 2.169398 13 6 0 4.933969 7.260238 4.555041 14 6 0 3.530276 6.987451 5.059167 15 6 0 2.380735 8.044586 4.920326 16 6 0 1.044458 7.520402 4.566181 17 6 0 0.090686 8.348041 4.105437 18 6 0 0.283320 9.778597 4.194123 19 6 0 1.558809 10.217527 4.182700 20 6 0 2.589550 9.395965 4.384075 21 6 0 3.039325 7.615317 6.291259 22 6 0 2.290198 6.928046 7.363105 23 6 0 1.089556 5.482291 8.895304 24 6 0 1.332989 6.743727 9.357239 25 6 0 0.942550 7.293527 10.668602 26 6 0 0.246957 6.522290 11.606557 27 6 0 -0.112733 7.051928 12.832789 28 6 0 0.221309 8.374062 13.142947 29 6 0 0.915933 9.154777 12.215115 30 6 0 1.270496 8.614388 10.990987 31 6 0 -0.148939 8.927357 14.412687 32 1 0 4.414251 5.518371 0.477278 33 1 0 5.925156 8.892204 2.399021 34 1 0 0.837591 6.466778 4.694182 35 1 0 -0.579332 10.398803 4.431483 36 1 0 3.646331 8.420480 6.691200 37 1 0 0.579825 4.667493 9.386903 38 1 0 -0.019726 5.495965 11.383299 39 1 0 -0.651385 6.446377 13.552236 40 1 0 1.174657 10.179410 12.455782 41 1 0 1.808489 9.212757 10.266858 42 1 0 5.278492 8.256948 4.810774 43 1 0 5.595314 6.522904 5.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952151 5.291980 0.000000 4 O 2.845847 4.923947 4.201589 0.000000 5 H 3.744465 5.127329 4.313014 0.981533 0.000000 6 N 7.596765 7.042328 4.061442 4.797125 4.075557 7 N 5.585306 6.055998 4.040720 2.739822 1.910340 8 N 5.634127 6.204694 2.977178 2.938844 2.485780 9 N 2.562885 5.662778 5.326305 4.204120 5.167976 10 N 9.352203 11.781075 12.255300 11.749456 12.726758 11 C 6.837215 6.570854 4.512620 4.002272 3.132726 12 C 6.900967 6.794792 3.014525 4.231888 3.728308 13 C 4.671554 6.140020 2.758005 2.414681 2.476542 14 C 3.356420 4.910984 2.959440 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958885 16 C 3.617376 2.337399 3.602747 2.807237 3.190432 17 C 4.738732 1.344633 3.988859 4.125594 4.397080 18 C 5.668578 2.402002 3.558839 5.043932 5.341881 19 C 5.854861 3.583087 2.339856 4.857132 5.126134 20 C 5.130062 4.058372 1.353608 3.791087 4.065931 21 C 2.869506 4.873794 3.238637 2.400725 3.214755 22 C 1.743808 5.045893 4.663669 2.908990 3.875529 23 C 1.714979 6.074143 7.059229 4.514501 5.441476 24 C 2.543202 6.206820 6.650773 4.946317 5.920660 25 C 3.989234 7.223659 7.697041 6.400945 7.377664 26 C 4.705739 8.068746 9.030515 7.372724 8.335943 27 C 6.079597 9.154749 10.070317 8.703364 9.673053 28 C 6.767562 9.480273 9.959088 9.170656 10.148274 29 C 6.299401 8.779616 8.773715 8.418613 9.386709 30 C 4.984026 7.641601 7.564639 7.034947 8.002512 31 C 8.197106 10.736883 11.213657 10.596729 11.574217 32 H 7.352317 6.863045 5.486975 4.584112 3.633213 33 H 7.406517 7.253120 2.737274 4.923385 4.573317 34 H 3.017631 2.587245 4.482196 2.439952 2.839557 35 H 6.318173 2.661425 4.490231 6.026277 6.368977 36 H 3.733874 5.619299 3.029655 3.327213 4.060541 37 H 2.444696 6.689263 8.096380 5.282412 6.154277 38 H 4.431560 8.051922 9.369307 7.234315 8.165387 39 H 6.775511 9.896120 11.083039 9.497806 10.454976 40 H 7.123146 9.273145 8.914107 9.030783 9.980979 41 H 4.918500 7.250371 6.643312 6.581233 7.521416 42 H 5.267630 6.497661 2.224014 3.351869 3.512603 43 H 4.666443 6.967226 3.798648 2.601368 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630656 6.149583 0.000000 10 N 15.699048 14.237251 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602783 13 C 3.608953 2.433214 1.453653 4.892124 12.323458 14 C 4.483227 2.890403 2.442540 3.774918 11.368317 15 C 4.964848 3.796139 3.315162 3.604454 10.972123 16 C 5.587574 4.290219 4.232037 4.024896 11.129124 17 C 6.169053 5.236755 5.156542 4.838961 11.391579 18 C 6.433166 5.900213 5.522788 5.126466 11.274822 19 C 5.689295 5.400400 4.755105 5.072907 11.463776 20 C 4.802980 4.316383 3.554085 4.522571 11.463565 21 C 5.793163 4.353400 3.768892 2.409281 9.945548 22 C 7.090777 5.402240 5.044702 1.299100 8.870261 23 C 9.187280 7.247347 7.169099 2.303191 7.766230 24 C 9.310186 7.570329 7.251753 1.377650 6.860313 25 C 10.641271 8.983533 8.579146 2.458612 5.385868 26 C 11.817430 10.044894 9.751989 3.743086 4.826393 27 C 13.052373 11.344930 10.983772 4.878459 3.505831 28 C 13.233056 11.694413 11.182789 5.072181 2.591208 29 C 12.202723 10.805766 10.184521 4.219928 3.506298 30 C 10.875593 9.433809 8.845834 2.835775 4.827477 31 C 14.592092 13.098993 12.550701 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345819 14.520976 34 H 5.902427 4.280984 4.497671 4.102297 11.204109 35 H 7.465437 6.981759 6.606077 5.585102 11.054855 36 H 6.046761 4.896587 4.044461 2.566626 9.704413 37 H 10.040461 8.017294 8.055454 3.346257 7.734448 38 H 11.857311 9.960624 9.809587 4.102905 5.626911 39 H 13.960278 12.182548 11.890599 5.843231 3.488282 40 H 12.521946 11.278985 10.552440 4.848529 3.489133 41 H 10.100825 8.806589 8.111359 2.457356 5.644152 42 H 3.934434 3.309108 2.068701 4.954227 12.123266 43 H 4.151319 2.778060 2.083235 5.078774 12.379498 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611995 1.516216 0.000000 15 C 4.720761 4.144341 2.695857 1.567883 0.000000 16 C 5.116651 5.057496 3.898219 2.589665 1.478453 17 C 5.835190 5.739904 4.984261 3.819894 2.449582 18 C 6.398199 5.872301 5.301032 4.368241 2.816614 19 C 5.875095 4.962043 4.502877 3.884362 2.437483 20 C 4.942805 3.921962 3.175982 2.672388 1.468807 21 C 5.500434 4.800242 2.594265 1.467412 1.580338 22 C 6.623083 6.177079 3.871060 2.617146 2.687383 23 C 8.502893 8.397762 6.064528 4.789423 4.902341 24 C 8.808821 8.382864 6.024529 4.833311 4.740908 25 C 10.211244 9.655280 7.301244 6.185125 5.972867 26 C 11.292286 10.882475 8.499208 7.339269 7.181648 27 C 12.584960 12.072773 9.697098 8.585154 8.355227 28 C 12.903028 12.175741 9.859103 8.844176 8.507830 29 C 11.977700 11.100381 8.854978 7.920839 7.522773 30 C 10.613763 9.797333 7.528357 6.552863 6.197598 31 C 14.299502 13.511059 11.215545 10.236611 9.863237 32 H 1.080588 3.137168 4.464566 4.892168 5.500693 33 H 3.150937 1.079889 2.879963 4.054616 4.431519 34 H 5.195540 5.483782 4.174836 2.766743 2.218538 35 H 7.454244 6.919455 6.345262 5.377749 3.813567 36 H 5.973413 4.902866 2.750882 2.174988 2.208851 37 H 9.268135 9.315254 7.001985 5.728584 5.882036 38 H 11.217627 11.003696 8.618403 7.404167 7.350354 39 H 13.432660 13.013999 10.621114 9.482155 9.287512 40 H 12.408051 11.373866 9.223650 8.393299 7.924342 41 H 9.942568 8.981509 6.797486 5.919171 5.502498 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892957 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742883 4.083299 3.661891 2.647708 22 C 3.118579 4.179311 4.711226 4.633636 3.880059 23 C 4.785105 5.670370 6.419452 6.697111 6.157760 24 C 4.862172 5.630149 6.080297 6.236517 5.774572 25 C 6.107487 6.701702 6.966279 7.141182 6.828480 26 C 7.155356 7.721696 8.096236 8.395795 8.118497 27 C 8.360344 8.825416 9.067421 9.361576 9.174835 28 C 8.658361 9.038491 9.058588 9.245177 9.130755 29 C 7.822652 8.191382 8.070047 8.127879 8.011514 30 C 6.521198 6.990972 6.966151 7.000425 6.782481 31 C 10.017854 10.326298 10.263066 10.451487 10.406343 32 H 5.664164 6.313777 7.002075 6.630668 5.798994 33 H 5.513587 6.103197 5.986519 4.899283 3.914139 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403376 3.725546 2.718672 37 H 5.620884 6.455972 7.292206 7.671051 7.171174 38 H 7.190545 7.817532 8.373591 8.754059 8.426592 39 H 9.207529 9.664833 9.977556 10.338990 10.161638 40 H 8.326649 8.617260 8.319263 8.282084 8.232142 41 H 5.995459 6.454587 6.286846 6.171619 5.937235 42 H 4.304575 5.236328 5.258081 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050859 9.478891 10.911781 33 H 5.010786 6.458558 8.787049 8.609341 9.786118 34 H 2.952529 3.073431 4.322282 4.697470 6.032265 35 H 4.929629 5.373524 6.847114 6.424923 7.131656 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351376 43 H 3.057997 4.073609 6.035687 6.087513 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776482 11.402043 33 H 11.074166 12.194516 12.175151 11.023473 9.775731 34 H 6.937784 8.214769 8.683269 7.987234 6.667037 35 H 8.197060 9.055453 8.979432 8.022989 7.045076 36 H 6.270535 7.329571 7.304654 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740128 9.747509 8.640734 7.374742 43 H 8.487238 9.693057 9.916913 8.980133 7.666311 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073581 5.610191 6.085538 0.000000 35 H 10.098259 8.024351 6.979191 4.187780 0.000000 36 H 8.618722 6.901069 4.882455 3.961572 5.184236 37 H 6.628427 9.736952 9.759675 5.032445 7.664708 38 H 4.579120 11.772933 11.295721 6.813352 8.525182 39 H 2.673591 14.052628 13.176766 8.982348 9.940573 40 H 2.673766 13.255369 11.196543 8.610440 8.216689 41 H 4.593569 10.783058 8.885526 6.287906 6.415606 42 H 11.050032 5.198644 2.576485 4.789561 6.248640 43 H 11.272327 4.796762 3.545955 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514094 6.336645 4.950902 4.297927 0.000000 41 H 4.097645 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882130 10.717031 8.887265 43 H 3.194340 6.906354 8.550957 10.577578 9.394388 41 42 43 41 H 0.000000 42 H 6.536310 0.000000 43 H 7.010075 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978918936 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000025 -0.000019 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2939 854. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001005 0.000000109 -0.000000478 2 9 0.000000636 0.000001924 -0.000000462 3 9 0.000001368 -0.000000102 0.000000667 4 8 -0.000000418 0.000000020 -0.000000203 5 1 -0.000000405 0.000000057 -0.000000203 6 7 0.000000897 -0.000000153 0.000000504 7 7 0.000000026 -0.000000097 0.000000043 8 7 0.000000422 -0.000000406 0.000000299 9 7 -0.000000246 -0.000000256 -0.000000026 10 7 -0.000000638 -0.000000576 -0.000000126 11 6 0.000000349 0.000000003 0.000000144 12 6 0.000000934 -0.000000412 0.000000628 13 6 0.000000209 -0.000000670 0.000000433 14 6 -0.000000040 -0.000000182 0.000000101 15 6 0.000000604 0.000000265 0.000000135 16 6 0.000000298 0.000000935 -0.000000236 17 6 0.000000810 0.000001380 -0.000000199 18 6 0.000001354 0.000001305 0.000000127 19 6 0.000001372 0.000000692 0.000000432 20 6 0.000001105 0.000000302 0.000000387 21 6 0.000000108 -0.000000232 0.000000113 22 6 -0.000000307 -0.000000115 -0.000000121 23 6 -0.000001154 0.000000051 -0.000000540 24 6 -0.000000769 -0.000000137 -0.000000288 25 6 -0.000000714 -0.000000224 -0.000000251 26 6 -0.000001171 -0.000000108 -0.000000527 27 6 -0.000001175 -0.000000239 -0.000000476 28 6 -0.000000672 -0.000000413 -0.000000200 29 6 -0.000000191 -0.000000484 0.000000069 30 6 -0.000000241 -0.000000435 0.000000039 31 6 -0.000000684 -0.000000445 -0.000000004 32 1 0.000000186 0.000000312 -0.000000035 33 1 0.000001243 -0.000000679 0.000000845 34 1 -0.000000098 0.000000946 -0.000000425 35 1 0.000001556 0.000001557 0.000000099 36 1 0.000000371 -0.000000568 0.000000404 37 1 -0.000001588 0.000000169 -0.000000806 38 1 -0.000001557 0.000000024 -0.000000743 39 1 -0.000001518 -0.000000127 -0.000000658 40 1 0.000000145 -0.000000635 0.000000331 41 1 0.000000107 -0.000000483 0.000000250 42 1 0.000000616 -0.000000849 0.000000617 43 1 -0.000000124 -0.000001019 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 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 0.000000106 RMS 0.000000021 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 53 DE= -7.28D-12 DEPred=-1.38D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00187 0.00251 0.00356 0.00960 Eigenvalues --- 0.01237 0.01488 0.01509 0.01540 0.01817 Eigenvalues --- 0.01855 0.01909 0.01956 0.02046 0.02100 Eigenvalues --- 0.02121 0.02170 0.02177 0.02208 0.02211 Eigenvalues --- 0.02214 0.02233 0.02237 0.02246 0.02385 Eigenvalues --- 0.02445 0.02529 0.02571 0.02600 0.02620 Eigenvalues --- 0.02858 0.03611 0.04434 0.05335 0.05565 Eigenvalues --- 0.05723 0.05859 0.06558 0.06678 0.07522 Eigenvalues --- 0.08183 0.08563 0.09152 0.10221 0.12544 Eigenvalues --- 0.13015 0.14755 0.15834 0.15906 0.15981 Eigenvalues --- 0.15990 0.16001 0.16008 0.16014 0.16120 Eigenvalues --- 0.16657 0.17669 0.20170 0.20661 0.21124 Eigenvalues --- 0.22046 0.22594 0.22921 0.22991 0.23962 Eigenvalues --- 0.24211 0.24318 0.24390 0.24503 0.25001 Eigenvalues --- 0.25174 0.25816 0.25959 0.27114 0.27968 Eigenvalues --- 0.29280 0.30171 0.30755 0.31824 0.32474 Eigenvalues --- 0.33331 0.34068 0.34418 0.35008 0.35089 Eigenvalues --- 0.35288 0.35327 0.35405 0.35415 0.35475 Eigenvalues --- 0.35565 0.35605 0.35781 0.35806 0.35956 Eigenvalues --- 0.36088 0.36171 0.36770 0.40480 0.42277 Eigenvalues --- 0.42760 0.43775 0.44456 0.46034 0.46535 Eigenvalues --- 0.46900 0.47780 0.48379 0.49463 0.50149 Eigenvalues --- 0.51025 0.51396 0.52386 0.52952 0.53418 Eigenvalues --- 0.55875 0.56347 0.57009 0.58885 0.61318 Eigenvalues --- 0.64931 0.67618 1.33539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.74933200D-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: 0.62509 0.37491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00001 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00000 0.00000 0.00001 1.18540 D23 2.25189 0.00000 0.00001 0.00000 0.00001 2.25190 D24 0.09526 0.00000 0.00001 0.00000 0.00001 0.09527 D25 -1.97485 0.00000 0.00001 0.00000 0.00001 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 -0.00000 0.00001 -0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00001 0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00001 0.00000 0.00001 -2.07980 D59 -0.21470 -0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00000 0.00001 -0.09141 D76 3.02310 0.00000 0.00000 0.00000 0.00000 3.02310 D77 1.24750 0.00000 0.00000 0.00000 0.00000 1.24750 D78 -1.92117 0.00000 0.00000 0.00000 0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 0.00000 0.00000 -2.68798 D80 0.42653 0.00000 0.00000 0.00000 0.00000 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14153 0.00000 0.00002 -0.00000 0.00002 -3.14151 D86 0.00005 0.00000 0.00002 -0.00000 0.00002 0.00007 D87 -0.00062 0.00000 0.00002 -0.00000 0.00002 -0.00060 D88 3.14096 0.00000 0.00002 -0.00000 0.00002 3.14098 D89 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.504648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732445 5.276435 7.318765 2 9 0 -1.124398 7.878730 3.771768 3 9 0 3.833949 9.718396 3.960075 4 8 0 3.139067 5.677520 4.877579 5 1 0 3.376403 5.429722 3.957973 6 7 0 5.319154 7.406059 0.969663 7 7 0 4.495488 6.001704 2.519264 8 7 0 4.997229 7.112990 3.110245 9 7 0 2.016843 7.547582 8.471756 10 7 0 -0.447702 9.373963 15.437935 11 6 0 4.708873 6.227693 1.237358 12 6 0 5.478517 7.936196 2.169396 13 6 0 4.933970 7.260232 4.555037 14 6 0 3.530277 6.987448 5.059165 15 6 0 2.380739 8.044586 4.920328 16 6 0 1.044459 7.520407 4.566186 17 6 0 0.090687 8.348051 4.105449 18 6 0 0.283326 9.778607 4.194141 19 6 0 1.558817 10.217531 4.182713 20 6 0 2.589556 9.395966 4.384079 21 6 0 3.039330 7.615313 6.291259 22 6 0 2.290201 6.928043 7.363105 23 6 0 1.089559 5.482288 8.895304 24 6 0 1.332992 6.743724 9.357239 25 6 0 0.942551 7.293526 10.668601 26 6 0 0.246976 6.522282 11.606564 27 6 0 -0.112717 7.051921 12.832794 28 6 0 0.221302 8.374064 13.142942 29 6 0 0.915908 9.154785 12.215102 30 6 0 1.270475 8.614394 10.990975 31 6 0 -0.148951 8.927361 14.412680 32 1 0 4.414238 5.518377 0.477271 33 1 0 5.925173 8.892192 2.399021 34 1 0 0.837590 6.466784 4.694183 35 1 0 -0.579322 10.398814 4.431509 36 1 0 3.646338 8.420474 6.691201 37 1 0 0.579826 4.667491 9.386903 38 1 0 -0.019687 5.495950 11.383316 39 1 0 -0.651354 6.446366 13.552248 40 1 0 1.174614 10.179425 12.455760 41 1 0 1.808453 9.212768 10.266840 42 1 0 5.278495 8.256941 4.810771 43 1 0 5.595313 6.522896 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127331 4.313012 0.981533 0.000000 6 N 7.596768 7.042342 4.061441 4.797128 4.075560 7 N 5.585305 6.055998 4.040714 2.739821 1.910339 8 N 5.634127 6.204699 2.977176 2.938845 2.485781 9 N 2.562885 5.662768 5.326309 4.204121 5.167976 10 N 9.352204 11.781048 12.255303 11.749457 12.726758 11 C 6.837216 6.570860 4.512614 4.002273 3.132727 12 C 6.900970 6.794806 3.014527 4.231890 3.728310 13 C 4.671552 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617379 2.337399 3.602746 2.807238 3.190431 17 C 4.738733 1.344633 3.988857 4.125596 4.397081 18 C 5.668577 2.402002 3.558839 5.043933 5.341881 19 C 5.854861 3.583086 2.339856 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045889 4.663672 2.908990 3.875529 23 C 1.714979 6.074139 7.059233 4.514501 5.441476 24 C 2.543202 6.206810 6.650777 4.946317 5.920659 25 C 3.989234 7.223645 7.697044 6.400945 7.377664 26 C 4.705738 8.068745 9.030521 7.372724 8.335943 27 C 6.079597 9.154743 10.070323 8.703363 9.673053 28 C 6.767562 9.480251 9.959091 9.170656 10.148274 29 C 6.299401 8.779581 8.773715 8.418613 9.386709 30 C 4.984026 7.641569 7.564640 7.034947 8.002512 31 C 8.197106 10.736859 11.213660 10.596730 11.574217 32 H 7.352318 6.863050 5.486968 4.584113 3.633214 33 H 7.406520 7.253137 2.737283 4.923388 4.573320 34 H 3.017635 2.587245 4.482194 2.439953 2.839556 35 H 6.318171 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029661 3.327213 4.060541 37 H 2.444696 6.689258 8.096383 5.282412 6.154277 38 H 4.431560 8.051937 9.369315 7.234315 8.165386 39 H 6.775511 9.896122 11.083046 9.497805 10.454975 40 H 7.123146 9.273100 8.914105 9.030784 9.980979 41 H 4.918500 7.250327 6.643311 6.581235 7.521417 42 H 5.267629 6.497662 2.224016 3.351869 3.512604 43 H 4.666440 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699050 14.237251 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483229 2.890401 2.442540 3.774918 11.368318 15 C 4.964852 3.796135 3.315162 3.604452 10.972118 16 C 5.587582 4.290215 4.232038 4.024891 11.129113 17 C 6.169066 5.236754 5.156546 4.838953 11.391558 18 C 6.433180 5.900213 5.522792 5.126456 11.274797 19 C 5.689306 5.400397 4.755107 5.072899 11.463759 20 C 4.802985 4.316378 3.554085 4.522569 11.463558 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817433 10.044893 9.751989 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694412 11.182791 5.072181 2.591208 29 C 12.202726 10.805766 10.184524 4.219928 3.506298 30 C 10.875596 9.433809 8.845837 2.835775 4.827477 31 C 14.592095 13.098993 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902433 4.280980 4.497671 4.102295 11.204101 35 H 7.465452 6.981758 6.606081 5.585087 11.054821 36 H 6.046763 4.896586 4.044461 2.566627 9.704415 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960622 9.809585 4.102905 5.626911 39 H 13.960280 12.182546 11.890598 5.843231 3.488283 40 H 12.521949 11.278985 10.552444 4.848529 3.489133 41 H 10.100828 8.806589 8.111364 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123271 43 H 4.151318 2.778063 2.083235 5.078775 12.379505 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835195 5.739916 4.984262 3.819894 2.449582 18 C 6.398204 5.872315 5.301033 4.368240 2.816614 19 C 5.875098 4.962054 4.502877 3.884361 2.437482 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024530 4.833312 4.740907 25 C 10.211245 9.655283 7.301246 6.185125 5.972865 26 C 11.292287 10.882477 8.499206 7.339269 7.181650 27 C 12.584960 12.072775 9.697098 8.585154 8.355227 28 C 12.903028 12.175744 9.859106 8.844177 8.507826 29 C 11.977700 11.100386 8.854984 7.920840 7.522765 30 C 10.613764 9.797338 7.528363 6.552864 6.197590 31 C 14.299503 13.511063 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454251 6.919469 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003698 8.618398 7.404167 7.350360 39 H 13.432661 13.014001 10.621112 9.482155 9.287515 40 H 12.408051 11.373871 9.223658 8.393300 7.924330 41 H 9.942568 8.981515 6.797495 5.919173 5.502486 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083295 3.661888 2.647708 22 C 3.118578 4.179307 4.711220 4.633632 3.880059 23 C 4.785105 5.670366 6.419447 6.697107 6.157761 24 C 4.862168 5.630141 6.080288 6.236510 5.774571 25 C 6.107481 6.701690 6.966264 7.141172 6.828477 26 C 7.155359 7.721696 8.096233 8.395794 8.118500 27 C 8.360344 8.825411 9.067414 9.361571 9.174836 28 C 8.658352 9.038474 9.058567 9.245162 9.130750 29 C 7.822636 8.191353 8.070014 8.127855 8.011503 30 C 6.521182 6.990945 6.966119 7.000402 6.782471 31 C 10.017844 10.326279 10.263042 10.451471 10.406337 32 H 5.664164 6.313780 7.002079 6.630669 5.798991 33 H 5.513598 6.103213 5.986537 4.899300 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190556 7.817545 8.373601 8.754067 8.426600 39 H 9.207533 9.664835 9.977556 10.338991 10.161642 40 H 8.326626 8.617222 8.319219 8.282052 8.232127 41 H 5.995434 6.454548 6.286801 6.171586 5.937219 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010791 6.458562 8.787053 8.609346 9.786123 34 H 2.952530 3.073432 4.322284 4.697469 6.032262 35 H 4.929623 5.373516 6.847106 6.424908 7.131636 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351377 43 H 3.057996 4.073608 6.035687 6.087515 7.361242 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643858 12.776480 11.402041 33 H 11.074170 12.194520 12.175156 11.023481 9.775738 34 H 6.937789 8.214771 8.683263 7.987221 6.667024 35 H 8.197054 9.055441 8.979403 8.022944 7.045034 36 H 6.270534 7.329571 7.304656 6.205477 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631803 9.740128 9.747512 8.640741 7.374749 43 H 8.487235 9.693056 9.916918 8.980144 7.666322 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073574 5.610190 6.085547 0.000000 35 H 10.098227 8.024356 6.979210 4.187780 0.000000 36 H 8.618724 6.901069 4.882459 3.961572 5.184230 37 H 6.628427 9.736953 9.759678 5.032446 7.664699 38 H 4.579120 11.772934 11.295723 6.813364 8.525191 39 H 2.673591 14.052629 13.176769 8.982354 9.940569 40 H 2.673766 13.255366 11.196552 8.610422 8.216632 41 H 4.593569 10.783056 8.885534 6.287886 6.415549 42 H 11.050036 5.198644 2.576485 4.789561 6.248638 43 H 11.272334 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633892 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514099 6.336645 4.950902 4.297927 0.000000 41 H 4.097652 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882125 10.717029 8.887274 43 H 3.194339 6.906354 8.550947 10.577573 9.394403 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010092 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980200210 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3289 2673. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000993 0.000000112 -0.000000518 2 9 0.000000586 0.000001910 -0.000000486 3 9 0.000001365 -0.000000096 0.000000661 4 8 -0.000000464 -0.000000021 -0.000000200 5 1 -0.000000393 0.000000067 -0.000000226 6 7 0.000000846 -0.000000145 0.000000438 7 7 0.000000125 -0.000000117 0.000000088 8 7 0.000000396 -0.000000427 0.000000399 9 7 -0.000000255 -0.000000236 -0.000000065 10 7 -0.000000661 -0.000000525 0.000000028 11 6 0.000000362 0.000000052 0.000000139 12 6 0.000000871 -0.000000445 0.000000610 13 6 0.000000285 -0.000000673 0.000000348 14 6 0.000000078 -0.000000194 0.000000117 15 6 0.000000405 0.000000253 0.000000109 16 6 0.000000368 0.000000890 -0.000000169 17 6 0.000000815 0.000001370 -0.000000163 18 6 0.000001283 0.000001219 0.000000111 19 6 0.000001482 0.000000877 0.000000353 20 6 0.000001161 0.000000239 0.000000472 21 6 0.000000088 -0.000000245 0.000000171 22 6 -0.000000335 -0.000000136 -0.000000097 23 6 -0.000001167 0.000000036 -0.000000583 24 6 -0.000000727 -0.000000115 -0.000000306 25 6 -0.000000722 -0.000000219 -0.000000258 26 6 -0.000001234 -0.000000115 -0.000000475 27 6 -0.000001160 -0.000000047 -0.000000432 28 6 -0.000000701 -0.000000356 -0.000000067 29 6 -0.000000262 -0.000000591 0.000000227 30 6 -0.000000214 -0.000000375 0.000000094 31 6 -0.000000572 -0.000000628 -0.000000455 32 1 0.000000207 0.000000306 -0.000000030 33 1 0.000001237 -0.000000647 0.000000847 34 1 -0.000000093 0.000000986 -0.000000420 35 1 0.000001528 0.000001582 0.000000073 36 1 0.000000370 -0.000000552 0.000000388 37 1 -0.000001579 0.000000162 -0.000000803 38 1 -0.000001600 0.000000036 -0.000000772 39 1 -0.000001548 -0.000000111 -0.000000707 40 1 0.000000200 -0.000000686 0.000000330 41 1 0.000000157 -0.000000504 0.000000254 42 1 0.000000600 -0.000000866 0.000000627 43 1 -0.000000134 -0.000001023 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 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 0.000000263 RMS 0.000000056 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 54 DE= 3.05D-11 DEPred=-4.50D-12 R=-6.76D+00 Trust test=-6.76D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00039 0.00185 0.00295 0.00397 0.00977 Eigenvalues --- 0.01234 0.01492 0.01534 0.01543 0.01817 Eigenvalues --- 0.01857 0.01908 0.01954 0.02049 0.02101 Eigenvalues --- 0.02121 0.02169 0.02174 0.02202 0.02212 Eigenvalues --- 0.02220 0.02234 0.02244 0.02248 0.02388 Eigenvalues --- 0.02459 0.02531 0.02574 0.02601 0.02624 Eigenvalues --- 0.02872 0.03621 0.04261 0.05344 0.05562 Eigenvalues --- 0.05719 0.05869 0.06573 0.06634 0.07527 Eigenvalues --- 0.08223 0.08584 0.09161 0.10206 0.12525 Eigenvalues --- 0.13045 0.14800 0.15842 0.15912 0.15983 Eigenvalues --- 0.15993 0.16001 0.16010 0.16014 0.16118 Eigenvalues --- 0.16696 0.17663 0.20187 0.20711 0.21162 Eigenvalues --- 0.22046 0.22642 0.22935 0.22996 0.23964 Eigenvalues --- 0.24188 0.24318 0.24384 0.24519 0.25001 Eigenvalues --- 0.25174 0.25820 0.25970 0.27148 0.27963 Eigenvalues --- 0.29303 0.30174 0.30816 0.31823 0.32532 Eigenvalues --- 0.33337 0.34104 0.34414 0.35011 0.35091 Eigenvalues --- 0.35286 0.35332 0.35404 0.35416 0.35476 Eigenvalues --- 0.35567 0.35602 0.35787 0.35810 0.35962 Eigenvalues --- 0.36118 0.36175 0.36858 0.40442 0.42274 Eigenvalues --- 0.42760 0.44022 0.44427 0.46046 0.46557 Eigenvalues --- 0.46917 0.47870 0.48388 0.49451 0.50154 Eigenvalues --- 0.51026 0.51465 0.52426 0.52938 0.53511 Eigenvalues --- 0.55867 0.56352 0.57104 0.58907 0.61296 Eigenvalues --- 0.64944 0.67673 1.33777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-8.90662638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14992 0.85008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00001 0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00001 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00001 0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00001 0.00001 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00001 0.00001 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00001 0.00001 -0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 0.00000 -0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00001 0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00000 3.02310 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14151 -0.00000 -0.00002 -0.00000 -0.00002 -3.14153 D86 0.00007 -0.00000 -0.00002 -0.00000 -0.00002 0.00005 D87 -0.00060 -0.00000 -0.00002 -0.00000 -0.00002 -0.00062 D88 3.14098 -0.00000 -0.00002 -0.00000 -0.00002 3.14096 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.897598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732441 5.276438 7.318764 2 9 0 -1.124399 7.878716 3.771758 3 9 0 3.833942 9.718398 3.960074 4 8 0 3.139071 5.677521 4.877581 5 1 0 3.376409 5.429723 3.957976 6 7 0 5.319157 7.406061 0.969665 7 7 0 4.495494 6.001705 2.519268 8 7 0 4.997231 7.112994 3.110247 9 7 0 2.016841 7.547584 8.471756 10 7 0 -0.447690 9.373960 15.437942 11 6 0 4.708880 6.227693 1.237362 12 6 0 5.478516 7.936200 2.169398 13 6 0 4.933969 7.260238 4.555040 14 6 0 3.530276 6.987451 5.059166 15 6 0 2.380735 8.044585 4.920326 16 6 0 1.044457 7.520402 4.566181 17 6 0 0.090684 8.348042 4.105441 18 6 0 0.283318 9.778598 4.194132 19 6 0 1.558808 10.217526 4.182706 20 6 0 2.589549 9.395965 4.384075 21 6 0 3.039326 7.615316 6.291258 22 6 0 2.290198 6.928045 7.363104 23 6 0 1.089556 5.482290 8.895304 24 6 0 1.332990 6.743726 9.357239 25 6 0 0.942550 7.293527 10.668602 26 6 0 0.246959 6.522289 11.606557 27 6 0 -0.112731 7.051928 12.832789 28 6 0 0.221308 8.374063 13.142945 29 6 0 0.915930 9.154778 12.215113 30 6 0 1.270494 8.614388 10.990985 31 6 0 -0.148941 8.927358 14.412685 32 1 0 4.414248 5.518374 0.477276 33 1 0 5.925168 8.892199 2.399022 34 1 0 0.837591 6.466777 4.694179 35 1 0 -0.579332 10.398803 4.431497 36 1 0 3.646331 8.420480 6.691199 37 1 0 0.579824 4.667493 9.386903 38 1 0 -0.019722 5.495964 11.383301 39 1 0 -0.651382 6.446377 13.552236 40 1 0 1.174652 10.179412 12.455778 41 1 0 1.808485 9.212758 10.266855 42 1 0 5.278491 8.256948 4.810772 43 1 0 5.595314 6.522905 5.016542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313013 0.981533 0.000000 6 N 7.596768 7.042339 4.061442 4.797127 4.075559 7 N 5.585305 6.055997 4.040715 2.739821 1.910340 8 N 5.634128 6.204698 2.977177 2.938845 2.485782 9 N 2.562885 5.662775 5.326309 4.204120 5.167976 10 N 9.352203 11.781067 12.255304 11.749456 12.726757 11 C 6.837216 6.570859 4.512616 4.002273 3.132727 12 C 6.900970 6.794803 3.014528 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379105 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617376 2.337399 3.602746 2.807237 3.190431 17 C 4.738730 1.344633 3.988857 4.125596 4.397081 18 C 5.668574 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583086 2.339857 4.857132 5.126133 20 C 5.130062 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663672 2.908989 3.875529 23 C 1.714979 6.074139 7.059232 4.514501 5.441476 24 C 2.543202 6.206815 6.650777 4.946317 5.920659 25 C 3.989234 7.223654 7.697044 6.400945 7.377664 26 C 4.705738 8.068741 9.030519 7.372724 8.335943 27 C 6.079597 9.154743 10.070321 8.703364 9.673053 28 C 6.767562 9.480266 9.959091 9.170656 10.148274 29 C 6.299400 8.779608 8.773718 8.418612 9.386709 30 C 4.984026 7.641594 7.564642 7.034946 8.002511 31 C 8.197106 10.736876 11.213661 10.596729 11.574217 32 H 7.352318 6.863049 5.486970 4.584113 3.633214 33 H 7.406521 7.253134 2.737283 4.923388 4.573320 34 H 3.017633 2.587245 4.482194 2.439952 2.839555 35 H 6.318167 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282412 6.154277 38 H 4.431560 8.051919 9.369311 7.234315 8.165387 39 H 6.775511 9.896115 11.083043 9.497806 10.454976 40 H 7.123146 9.273136 8.914110 9.030783 9.980979 41 H 4.918500 7.250363 6.643316 6.581233 7.521416 42 H 5.267631 6.497661 2.224016 3.351869 3.512604 43 H 4.666443 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892123 12.323459 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964852 3.796135 3.315162 3.604454 10.972123 16 C 5.587581 4.290215 4.232038 4.024896 11.129122 17 C 6.169064 5.236754 5.156545 4.838958 11.391572 18 C 6.433179 5.900213 5.522791 5.126460 11.274811 19 C 5.689305 5.400398 4.755107 5.072902 11.463768 20 C 4.802985 4.316379 3.554086 4.522571 11.463563 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044893 9.751989 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694412 11.182789 5.072181 2.591208 29 C 12.202725 10.805765 10.184521 4.219928 3.506298 30 C 10.875595 9.433808 8.845834 2.835775 4.827477 31 C 14.592095 13.098992 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520979 34 H 5.902431 4.280980 4.497670 4.102299 11.204110 35 H 7.465451 6.981758 6.606080 5.585092 11.054839 36 H 6.046763 4.896586 4.044461 2.566626 9.704413 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809588 4.102905 5.626911 39 H 13.960280 12.182547 11.890599 5.843231 3.488283 40 H 12.521948 11.278983 10.552440 4.848529 3.489133 41 H 10.100827 8.806587 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123267 43 H 4.151318 2.778062 2.083235 5.078773 12.379498 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739914 4.984261 3.819894 2.449582 18 C 6.398204 5.872313 5.301032 4.368240 2.816614 19 C 5.875098 4.962053 4.502877 3.884361 2.437482 20 C 4.942805 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740908 25 C 10.211245 9.655283 7.301244 6.185125 5.972867 26 C 11.292287 10.882477 8.499208 7.339270 7.181649 27 C 12.584960 12.072775 9.697098 8.585154 8.355227 28 C 12.903028 12.175743 9.859103 8.844176 8.507829 29 C 11.977701 11.100383 8.854978 7.920839 7.522772 30 C 10.613764 9.797336 7.528357 6.552863 6.197598 31 C 14.299503 13.511061 11.215545 10.236611 9.863237 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879962 4.054620 4.431527 34 H 5.195539 5.483786 4.174835 2.766743 2.218538 35 H 7.454250 6.919468 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618403 7.404168 7.350355 39 H 13.432661 13.014002 10.621114 9.482155 9.287512 40 H 12.408051 11.373868 9.223650 8.393299 7.924341 41 H 9.942568 8.981511 6.797486 5.919171 5.502497 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179308 4.711221 4.633633 3.880059 23 C 4.785105 5.670366 6.419446 6.697106 6.157760 24 C 4.862171 5.630145 6.080291 6.236511 5.774571 25 C 6.107486 6.701697 6.966270 7.141176 6.828479 26 C 7.155356 7.721692 8.096229 8.395790 8.118497 27 C 8.360344 8.825411 9.067413 9.361570 9.174835 28 C 8.658360 9.038485 9.058578 9.245169 9.130754 29 C 7.822650 8.191375 8.070036 8.127871 8.011512 30 C 6.521196 6.990966 6.966141 7.000417 6.782479 31 C 10.017853 10.326292 10.263055 10.451480 10.406342 32 H 5.664164 6.313779 7.002079 6.630670 5.798993 33 H 5.513596 6.103210 5.986535 4.899299 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292200 7.671046 7.171174 38 H 7.190546 7.817530 8.373586 8.754055 8.426593 39 H 9.207529 9.664829 9.977549 10.338985 10.161638 40 H 8.326646 8.617252 8.319251 8.282075 8.232140 41 H 5.995456 6.454579 6.286834 6.171610 5.937233 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010790 6.458562 8.787053 8.609345 9.786122 34 H 2.952530 3.073434 4.322285 4.697472 6.032267 35 H 4.929624 5.373517 6.847105 6.424912 7.131643 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482993 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207027 7.351376 43 H 3.057996 4.073608 6.035688 6.087513 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776481 11.402042 33 H 11.074170 12.194520 12.175154 11.023477 9.775735 34 H 6.937787 8.214772 8.683271 7.987235 6.667038 35 H 8.197048 9.055440 8.979417 8.022972 7.045060 36 H 6.270534 7.329571 7.304654 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740128 9.747509 8.640734 7.374743 43 H 8.487237 9.693057 9.916913 8.980134 7.666312 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073583 5.610189 6.085545 0.000000 35 H 10.098243 8.024356 6.979208 4.187780 0.000000 36 H 8.618722 6.901069 4.882459 3.961573 5.184230 37 H 6.628427 9.736953 9.759678 5.032447 7.664699 38 H 4.579120 11.772934 11.295725 6.813355 8.525173 39 H 2.673591 14.052629 13.176769 8.982351 9.940560 40 H 2.673766 13.255368 11.196547 8.610441 8.216671 41 H 4.593569 10.783058 8.885530 6.287906 6.415589 42 H 11.050032 5.198644 2.576485 4.789561 6.248638 43 H 11.272327 4.796763 3.545951 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514094 6.336645 4.950902 4.297927 0.000000 41 H 4.097645 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882130 10.717031 8.887265 43 H 3.194339 6.906355 8.550956 10.577577 9.394388 41 42 43 41 H 0.000000 42 H 6.536310 0.000000 43 H 7.010076 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978794462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000009 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2298 1570. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001001 0.000000080 -0.000000516 2 9 0.000000644 0.000001927 -0.000000467 3 9 0.000001305 -0.000000121 0.000000668 4 8 -0.000000447 0.000000005 -0.000000219 5 1 -0.000000400 0.000000078 -0.000000211 6 7 0.000000882 -0.000000134 0.000000453 7 7 0.000000071 -0.000000104 0.000000077 8 7 0.000000403 -0.000000424 0.000000376 9 7 -0.000000290 -0.000000210 -0.000000018 10 7 -0.000000648 -0.000000559 -0.000000069 11 6 0.000000349 0.000000052 0.000000159 12 6 0.000000895 -0.000000460 0.000000585 13 6 0.000000252 -0.000000665 0.000000389 14 6 0.000000062 -0.000000264 0.000000109 15 6 0.000000541 0.000000347 0.000000115 16 6 0.000000353 0.000000882 -0.000000176 17 6 0.000000665 0.000001390 -0.000000198 18 6 0.000001310 0.000001238 0.000000111 19 6 0.000001551 0.000000794 0.000000390 20 6 0.000001129 0.000000291 0.000000428 21 6 0.000000125 -0.000000240 0.000000127 22 6 -0.000000348 -0.000000158 -0.000000101 23 6 -0.000001160 0.000000067 -0.000000590 24 6 -0.000000719 -0.000000140 -0.000000291 25 6 -0.000000717 -0.000000213 -0.000000250 26 6 -0.000001177 -0.000000119 -0.000000507 27 6 -0.000001159 -0.000000192 -0.000000455 28 6 -0.000000687 -0.000000400 -0.000000155 29 6 -0.000000228 -0.000000498 0.000000106 30 6 -0.000000242 -0.000000412 0.000000051 31 6 -0.000000651 -0.000000498 -0.000000146 32 1 0.000000196 0.000000311 -0.000000033 33 1 0.000001248 -0.000000664 0.000000851 34 1 -0.000000101 0.000000935 -0.000000420 35 1 0.000001525 0.000001578 0.000000092 36 1 0.000000367 -0.000000548 0.000000400 37 1 -0.000001570 0.000000175 -0.000000813 38 1 -0.000001559 0.000000036 -0.000000744 39 1 -0.000001522 -0.000000121 -0.000000669 40 1 0.000000158 -0.000000655 0.000000332 41 1 0.000000118 -0.000000494 0.000000252 42 1 0.000000602 -0.000000865 0.000000626 43 1 -0.000000123 -0.000001027 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000046 RMS 0.000000010 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 55 DE= -2.00D-11 DEPred=-1.90D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00190 0.00247 0.00338 0.00950 Eigenvalues --- 0.01267 0.01489 0.01501 0.01548 0.01817 Eigenvalues --- 0.01853 0.01908 0.01956 0.02048 0.02099 Eigenvalues --- 0.02121 0.02170 0.02177 0.02209 0.02210 Eigenvalues --- 0.02217 0.02233 0.02238 0.02246 0.02375 Eigenvalues --- 0.02450 0.02529 0.02577 0.02602 0.02623 Eigenvalues --- 0.02850 0.03653 0.04371 0.05357 0.05601 Eigenvalues --- 0.05723 0.05865 0.06588 0.06687 0.07526 Eigenvalues --- 0.08202 0.08584 0.09146 0.10396 0.12637 Eigenvalues --- 0.12987 0.14762 0.15831 0.15896 0.15980 Eigenvalues --- 0.15983 0.16001 0.16007 0.16014 0.16123 Eigenvalues --- 0.16702 0.17717 0.20164 0.20695 0.21155 Eigenvalues --- 0.22041 0.22579 0.22905 0.23006 0.23959 Eigenvalues --- 0.24205 0.24329 0.24384 0.24448 0.25000 Eigenvalues --- 0.25187 0.25811 0.25963 0.27107 0.27976 Eigenvalues --- 0.29344 0.30158 0.30718 0.31880 0.32474 Eigenvalues --- 0.33332 0.34120 0.34430 0.35012 0.35085 Eigenvalues --- 0.35295 0.35333 0.35402 0.35427 0.35475 Eigenvalues --- 0.35575 0.35597 0.35775 0.35811 0.35948 Eigenvalues --- 0.36067 0.36178 0.36869 0.40467 0.42289 Eigenvalues --- 0.42760 0.43750 0.44234 0.46042 0.46531 Eigenvalues --- 0.46932 0.47974 0.48393 0.49418 0.50109 Eigenvalues --- 0.51060 0.51357 0.52342 0.52897 0.53457 Eigenvalues --- 0.55781 0.56361 0.56997 0.58891 0.61266 Eigenvalues --- 0.64954 0.67683 1.33727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.15044088D-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: 0.94979 0.05021 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 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00000 0.00000 -0.09141 D76 3.02310 0.00000 0.00000 0.00000 0.00000 3.02310 D77 1.24750 0.00000 0.00000 0.00000 0.00000 1.24750 D78 -1.92117 0.00000 0.00000 0.00000 0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 0.00000 0.00000 -2.68798 D80 0.42653 0.00000 0.00000 0.00000 0.00000 0.42653 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 0.00000 0.00000 -0.00000 0.00000 -3.14153 D86 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D87 -0.00062 0.00000 0.00000 -0.00000 0.00000 -0.00062 D88 3.14096 0.00000 0.00000 -0.00000 0.00000 3.14096 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.569429D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732446 5.276436 7.318765 2 9 0 -1.124399 7.878719 3.771764 3 9 0 3.833944 9.718398 3.960074 4 8 0 3.139070 5.677521 4.877580 5 1 0 3.376408 5.429723 3.957975 6 7 0 5.319154 7.406062 0.969664 7 7 0 4.495493 6.001705 2.519267 8 7 0 4.997230 7.112993 3.110246 9 7 0 2.016843 7.547584 8.471756 10 7 0 -0.447696 9.373961 15.437939 11 6 0 4.708877 6.227693 1.237360 12 6 0 5.478514 7.936200 2.169396 13 6 0 4.933970 7.260237 4.555038 14 6 0 3.530277 6.987450 5.059166 15 6 0 2.380736 8.044586 4.920327 16 6 0 1.044458 7.520403 4.566185 17 6 0 0.090685 8.348044 4.105445 18 6 0 0.283320 9.778599 4.194135 19 6 0 1.558810 10.217527 4.182708 20 6 0 2.589551 9.395965 4.384076 21 6 0 3.039328 7.615315 6.291259 22 6 0 2.290201 6.928044 7.363105 23 6 0 1.089560 5.482289 8.895305 24 6 0 1.332992 6.743725 9.357239 25 6 0 0.942551 7.293527 10.668601 26 6 0 0.246960 6.522288 11.606557 27 6 0 -0.112732 7.051928 12.832788 28 6 0 0.221305 8.374064 13.142944 29 6 0 0.915926 9.154779 12.215111 30 6 0 1.270492 8.614389 10.990984 31 6 0 -0.148946 8.927360 14.412683 32 1 0 4.414244 5.518375 0.477274 33 1 0 5.925167 8.892198 2.399021 34 1 0 0.837591 6.466779 4.694184 35 1 0 -0.579329 10.398805 4.431500 36 1 0 3.646335 8.420478 6.691200 37 1 0 0.579829 4.667491 9.386904 38 1 0 -0.019718 5.495962 11.383302 39 1 0 -0.651382 6.446376 13.552236 40 1 0 1.174646 10.179414 12.455776 41 1 0 1.808483 9.212759 10.266854 42 1 0 5.278492 8.256946 4.810771 43 1 0 5.595315 6.522903 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313013 0.981533 0.000000 6 N 7.596767 7.042339 4.061441 4.797127 4.075559 7 N 5.585305 6.055997 4.040715 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662771 5.326308 4.204121 5.167976 10 N 9.352203 11.781057 12.255303 11.749457 12.726757 11 C 6.837216 6.570859 4.512616 4.002273 3.132727 12 C 6.900969 6.794803 3.014527 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617377 2.337399 3.602746 2.807237 3.190431 17 C 4.738732 1.344633 3.988858 4.125595 4.397081 18 C 5.668577 2.402002 3.558839 5.043932 5.341881 19 C 5.854861 3.583086 2.339856 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045890 4.663671 2.908990 3.875529 23 C 1.714979 6.074139 7.059232 4.514501 5.441476 24 C 2.543202 6.206812 6.650776 4.946317 5.920659 25 C 3.989234 7.223649 7.697044 6.400945 7.377664 26 C 4.705738 8.068737 9.030518 7.372724 8.335943 27 C 6.079597 9.154737 10.070320 8.703364 9.673053 28 C 6.767562 9.480258 9.959090 9.170656 10.148274 29 C 6.299401 8.779599 8.773717 8.418613 9.386709 30 C 4.984026 7.641587 7.564642 7.034947 8.002512 31 C 8.197106 10.736867 11.213660 10.596730 11.574217 32 H 7.352318 6.863049 5.486969 4.584113 3.633213 33 H 7.406520 7.253133 2.737282 4.923387 4.573319 34 H 3.017633 2.587245 4.482195 2.439953 2.839556 35 H 6.318170 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282412 6.154277 38 H 4.431560 8.051917 9.369310 7.234315 8.165387 39 H 6.775511 9.896110 11.083042 9.497806 10.454976 40 H 7.123146 9.273126 8.914109 9.030783 9.980979 41 H 4.918500 7.250355 6.643315 6.581234 7.521416 42 H 5.267630 6.497662 2.224016 3.351869 3.512603 43 H 4.666442 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323461 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964851 3.796136 3.315162 3.604453 10.972120 16 C 5.587581 4.290216 4.232038 4.024893 11.129117 17 C 6.169063 5.236754 5.156545 4.838955 11.391565 18 C 6.433177 5.900213 5.522791 5.126459 11.274806 19 C 5.689303 5.400398 4.755106 5.072902 11.463764 20 C 4.802984 4.316379 3.554085 4.522569 11.463561 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169099 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044893 9.751990 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805765 10.184522 4.219928 3.506298 30 C 10.875595 9.433808 8.845835 2.835775 4.827477 31 C 14.592095 13.098993 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345822 14.520980 34 H 5.902432 4.280981 4.497671 4.102295 11.204104 35 H 7.465449 6.981758 6.606080 5.585091 11.054832 36 H 6.046762 4.896586 4.044461 2.566626 9.704415 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809588 4.102905 5.626911 39 H 13.960280 12.182547 11.890599 5.843231 3.488282 40 H 12.521948 11.278984 10.552441 4.848529 3.489133 41 H 10.100827 8.806588 8.111360 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123269 43 H 4.151318 2.778062 2.083235 5.078775 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567883 0.000000 16 C 5.116653 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739913 4.984262 3.819894 2.449582 18 C 6.398203 5.872312 5.301032 4.368240 2.816614 19 C 5.875097 4.962052 4.502877 3.884361 2.437482 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687382 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740907 25 C 10.211245 9.655283 7.301245 6.185125 5.972865 26 C 11.292286 10.882477 8.499208 7.339270 7.181647 27 C 12.584960 12.072775 9.697099 8.585154 8.355225 28 C 12.903028 12.175743 9.859105 8.844177 8.507827 29 C 11.977701 11.100384 8.854980 7.920839 7.522770 30 C 10.613764 9.797336 7.528359 6.552864 6.197595 31 C 14.299503 13.511061 11.215547 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879962 4.054619 4.431526 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454249 6.919466 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001985 5.728584 5.882036 38 H 11.217628 11.003698 8.618403 7.404167 7.350354 39 H 13.432660 13.014002 10.621115 9.482155 9.287511 40 H 12.408051 11.373869 9.223652 8.393299 7.924338 41 H 9.942568 8.981512 6.797488 5.919171 5.502495 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633633 3.880058 23 C 4.785104 5.670366 6.419447 6.697107 6.157760 24 C 4.862169 5.630142 6.080290 6.236511 5.774571 25 C 6.107483 6.701693 6.966268 7.141174 6.828478 26 C 7.155353 7.721689 8.096227 8.395789 8.118496 27 C 8.360340 8.825407 9.067410 9.361568 9.174834 28 C 8.658355 9.038479 9.058573 9.245167 9.130752 29 C 7.822645 8.191368 8.070031 8.127868 8.011510 30 C 6.521191 6.990960 6.966136 7.000414 6.782477 31 C 10.017847 10.326285 10.263050 10.451476 10.406340 32 H 5.664164 6.313779 7.002078 6.630669 5.798992 33 H 5.513596 6.103210 5.986533 4.899297 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620883 6.455969 7.292202 7.671047 7.171174 38 H 7.190544 7.817528 8.373586 8.754055 8.426592 39 H 9.207525 9.664825 9.977547 10.338984 10.161637 40 H 8.326640 8.617244 8.319244 8.282070 8.232137 41 H 5.995451 6.454573 6.286829 6.171607 5.937230 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010790 6.458561 8.787052 8.609345 9.786122 34 H 2.952529 3.073431 4.322282 4.697468 6.032263 35 H 4.929625 5.373518 6.847107 6.424912 7.131641 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351377 43 H 3.057996 4.073608 6.035687 6.087514 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776481 11.402042 33 H 11.074170 12.194520 12.175155 11.023478 9.775736 34 H 6.937783 8.214767 8.683265 7.987229 6.667032 35 H 8.197047 9.055437 8.979412 8.022966 7.045055 36 H 6.270535 7.329572 7.304655 6.205475 4.916337 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740129 9.747511 8.640736 7.374745 43 H 8.487239 9.693059 9.916916 8.980137 7.666315 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073576 5.610191 6.085545 0.000000 35 H 10.098237 8.024355 6.979206 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184232 37 H 6.628427 9.736953 9.759678 5.032445 7.664701 38 H 4.579120 11.772933 11.295724 6.813352 8.525173 39 H 2.673591 14.052629 13.176769 8.982346 9.940559 40 H 2.673766 13.255368 11.196548 8.610434 8.216664 41 H 4.593569 10.783057 8.885530 6.287900 6.415583 42 H 11.050034 5.198644 2.576485 4.789561 6.248638 43 H 11.272331 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514095 6.336645 4.950902 4.297927 0.000000 41 H 4.097647 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882130 10.717032 8.887268 43 H 3.194339 6.906355 8.550957 10.577579 9.394393 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010080 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979847714 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2108 400. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2490. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2460 1661. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 1 cycles NFock= 1 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 -0.000001090 0.000000146 -0.000000560 2 9 0.000000586 0.000001866 -0.000000568 3 9 0.000001425 -0.000000044 0.000000684 4 8 -0.000000414 -0.000000037 -0.000000171 5 1 -0.000000374 0.000000052 -0.000000215 6 7 0.000000996 -0.000000232 0.000000480 7 7 0.000000004 -0.000000092 0.000000073 8 7 0.000000345 -0.000000377 0.000000369 9 7 -0.000000099 -0.000000327 0.000000014 10 7 -0.000000483 -0.000000613 -0.000000045 11 6 0.000000466 0.000000006 0.000000138 12 6 0.000000843 -0.000000409 0.000000599 13 6 0.000000200 -0.000000645 0.000000380 14 6 0.000000044 -0.000000104 0.000000065 15 6 0.000000399 0.000000120 0.000000173 16 6 0.000000358 0.000000904 -0.000000220 17 6 0.000000927 0.000001347 -0.000000153 18 6 0.000001278 0.000001325 0.000000115 19 6 0.000001364 0.000000759 0.000000420 20 6 0.000001143 0.000000292 0.000000416 21 6 0.000000035 -0.000000215 0.000000179 22 6 -0.000000376 -0.000000096 -0.000000125 23 6 -0.000001235 0.000000071 -0.000000582 24 6 -0.000000730 -0.000000096 -0.000000290 25 6 -0.000000755 -0.000000214 -0.000000265 26 6 -0.000001269 -0.000000081 -0.000000557 27 6 -0.000001197 -0.000000216 -0.000000487 28 6 -0.000000652 -0.000000410 -0.000000161 29 6 -0.000000114 -0.000000524 0.000000120 30 6 -0.000000212 -0.000000433 0.000000057 31 6 -0.000000766 -0.000000442 -0.000000087 32 1 0.000000221 0.000000298 -0.000000026 33 1 0.000001238 -0.000000652 0.000000847 34 1 -0.000000076 0.000001007 -0.000000458 35 1 0.000001547 0.000001559 0.000000099 36 1 0.000000359 -0.000000548 0.000000390 37 1 -0.000001592 0.000000164 -0.000000805 38 1 -0.000001611 0.000000051 -0.000000768 39 1 -0.000001545 -0.000000115 -0.000000670 40 1 0.000000210 -0.000000668 0.000000358 41 1 0.000000138 -0.000000501 0.000000259 42 1 0.000000590 -0.000000857 0.000000619 43 1 -0.000000124 -0.000001018 0.000000361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 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 0.000000589 RMS 0.000000149 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 56 Trust test= 0.00D+00 RLast= 8.48D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00034 0.00170 0.00273 0.00578 0.00959 Eigenvalues --- 0.01246 0.01490 0.01535 0.01563 0.01823 Eigenvalues --- 0.01854 0.01921 0.01942 0.02053 0.02095 Eigenvalues --- 0.02119 0.02161 0.02173 0.02179 0.02210 Eigenvalues --- 0.02232 0.02233 0.02245 0.02250 0.02388 Eigenvalues --- 0.02457 0.02527 0.02592 0.02622 0.02645 Eigenvalues --- 0.02918 0.03641 0.04220 0.05348 0.05648 Eigenvalues --- 0.05715 0.05870 0.06574 0.06683 0.07532 Eigenvalues --- 0.08199 0.08548 0.09150 0.10267 0.12539 Eigenvalues --- 0.13090 0.14620 0.15844 0.15910 0.15978 Eigenvalues --- 0.15996 0.16002 0.16010 0.16015 0.16117 Eigenvalues --- 0.16704 0.17645 0.20146 0.20644 0.21215 Eigenvalues --- 0.22047 0.22676 0.22922 0.22966 0.23977 Eigenvalues --- 0.24187 0.24334 0.24388 0.24500 0.25002 Eigenvalues --- 0.25177 0.25812 0.25970 0.27243 0.27941 Eigenvalues --- 0.29340 0.30143 0.30828 0.31846 0.32491 Eigenvalues --- 0.33364 0.34117 0.34409 0.35014 0.35081 Eigenvalues --- 0.35266 0.35334 0.35401 0.35421 0.35476 Eigenvalues --- 0.35571 0.35580 0.35774 0.35817 0.35952 Eigenvalues --- 0.36079 0.36182 0.36894 0.40470 0.42290 Eigenvalues --- 0.42759 0.44047 0.44371 0.46041 0.46499 Eigenvalues --- 0.46930 0.47933 0.48411 0.49388 0.50148 Eigenvalues --- 0.51020 0.51413 0.52427 0.52869 0.53505 Eigenvalues --- 0.55612 0.56353 0.57095 0.58908 0.61327 Eigenvalues --- 0.64949 0.67721 1.33600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.88747791D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03473 0.96527 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 0.00000 -0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19205 -0.00000 0.00000 0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00000 -0.00000 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00000 3.02310 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00000 -1.92118 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00000 0.00000 0.00000 -3.14153 D86 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00005 D87 -0.00062 -0.00000 -0.00000 0.00000 -0.00000 -0.00062 D88 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.226700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732439 5.276438 7.318763 2 9 0 -1.124399 7.878716 3.771757 3 9 0 3.833941 9.718398 3.960072 4 8 0 3.139070 5.677522 4.877581 5 1 0 3.376409 5.429723 3.957976 6 7 0 5.319159 7.406060 0.969666 7 7 0 4.495496 6.001705 2.519269 8 7 0 4.997231 7.112993 3.110248 9 7 0 2.016840 7.547585 8.471756 10 7 0 -0.447686 9.373958 15.437944 11 6 0 4.708882 6.227692 1.237363 12 6 0 5.478517 7.936200 2.169398 13 6 0 4.933969 7.260239 4.555040 14 6 0 3.530275 6.987451 5.059166 15 6 0 2.380734 8.044586 4.920325 16 6 0 1.044457 7.520402 4.566181 17 6 0 0.090684 8.348042 4.105440 18 6 0 0.283318 9.778598 4.194130 19 6 0 1.558807 10.217526 4.182704 20 6 0 2.589548 9.395965 4.384074 21 6 0 3.039324 7.615317 6.291258 22 6 0 2.290197 6.928046 7.363104 23 6 0 1.089554 5.482291 8.895303 24 6 0 1.332989 6.743727 9.357239 25 6 0 0.942550 7.293527 10.668601 26 6 0 0.246959 6.522289 11.606557 27 6 0 -0.112730 7.051927 12.832789 28 6 0 0.221309 8.374062 13.142946 29 6 0 0.915931 9.154778 12.215113 30 6 0 1.270494 8.614388 10.990985 31 6 0 -0.148938 8.927357 14.412687 32 1 0 4.414251 5.518372 0.477277 33 1 0 5.925169 8.892199 2.399023 34 1 0 0.837591 6.466777 4.694179 35 1 0 -0.579333 10.398803 4.431495 36 1 0 3.646330 8.420481 6.691199 37 1 0 0.579823 4.667493 9.386902 38 1 0 -0.019722 5.495963 11.383301 39 1 0 -0.651380 6.446376 13.552237 40 1 0 1.174653 10.179412 12.455779 41 1 0 1.808485 9.212758 10.266855 42 1 0 5.278490 8.256949 4.810773 43 1 0 5.595314 6.522906 5.016544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245439 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127331 4.313012 0.981533 0.000000 6 N 7.596767 7.042340 4.061441 4.797127 4.075559 7 N 5.585305 6.055999 4.040715 2.739821 1.910339 8 N 5.634128 6.204699 2.977176 2.938845 2.485781 9 N 2.562885 5.662775 5.326310 4.204120 5.167976 10 N 9.352203 11.781070 12.255305 11.749456 12.726757 11 C 6.837216 6.570861 4.512616 4.002273 3.132727 12 C 6.900970 6.794804 3.014527 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617375 2.337399 3.602746 2.807238 3.190431 17 C 4.738729 1.344633 3.988857 4.125596 4.397081 18 C 5.668574 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583086 2.339856 4.857132 5.126133 20 C 5.130062 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238641 2.400725 3.214755 22 C 1.743808 5.045890 4.663672 2.908990 3.875529 23 C 1.714979 6.074139 7.059232 4.514501 5.441476 24 C 2.543202 6.206816 6.650777 4.946317 5.920660 25 C 3.989234 7.223655 7.697045 6.400945 7.377664 26 C 4.705739 8.068743 9.030520 7.372724 8.335943 27 C 6.079597 9.154746 10.070322 8.703363 9.673053 28 C 6.767562 9.480269 9.959092 9.170656 10.148274 29 C 6.299400 8.779610 8.773719 8.418612 9.386709 30 C 4.984026 7.641596 7.564644 7.034947 8.002511 31 C 8.197106 10.736879 11.213662 10.596729 11.574217 32 H 7.352318 6.863051 5.486970 4.584113 3.633213 33 H 7.406520 7.253134 2.737282 4.923387 4.573319 34 H 3.017632 2.587245 4.482194 2.439953 2.839555 35 H 6.318166 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282412 6.154277 38 H 4.431560 8.051921 9.369311 7.234315 8.165387 39 H 6.775511 9.896118 11.083044 9.497806 10.454976 40 H 7.123146 9.273138 8.914111 9.030783 9.980979 41 H 4.918500 7.250364 6.643317 6.581233 7.521416 42 H 5.267631 6.497662 2.224016 3.351869 3.512603 43 H 4.666443 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892123 12.323457 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964852 3.796136 3.315162 3.604454 10.972124 16 C 5.587581 4.290217 4.232038 4.024896 11.129124 17 C 6.169065 5.236756 5.156546 4.838959 11.391575 18 C 6.433179 5.900214 5.522792 5.126461 11.274815 19 C 5.689306 5.400399 4.755107 5.072903 11.463771 20 C 4.802986 4.316380 3.554086 4.522571 11.463565 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044893 9.751989 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694412 11.182789 5.072181 2.591208 29 C 12.202725 10.805765 10.184521 4.219928 3.506298 30 C 10.875595 9.433808 8.845834 2.835775 4.827477 31 C 14.592095 13.098992 12.550701 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520979 34 H 5.902432 4.280981 4.497671 4.102299 11.204111 35 H 7.465451 6.981760 6.606081 5.585093 11.054843 36 H 6.046763 4.896586 4.044461 2.566626 9.704413 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809587 4.102905 5.626911 39 H 13.960280 12.182547 11.890598 5.843231 3.488283 40 H 12.521949 11.278984 10.552440 4.848529 3.489132 41 H 10.100827 8.806588 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123265 43 H 4.151318 2.778062 2.083235 5.078773 12.379496 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116653 5.057503 3.898219 2.589665 1.478453 17 C 5.835196 5.739914 4.984262 3.819894 2.449582 18 C 6.398205 5.872313 5.301033 4.368240 2.816614 19 C 5.875099 4.962054 4.502877 3.884361 2.437482 20 C 4.942805 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024529 4.833311 4.740908 25 C 10.211245 9.655282 7.301244 6.185125 5.972868 26 C 11.292287 10.882477 8.499207 7.339269 7.181649 27 C 12.584961 12.072775 9.697097 8.585154 8.355228 28 C 12.903028 12.175743 9.859102 8.844176 8.507830 29 C 11.977701 11.100383 8.854977 7.920839 7.522773 30 C 10.613764 9.797336 7.528357 6.552863 6.197598 31 C 14.299503 13.511061 11.215544 10.236611 9.863238 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879962 4.054619 4.431526 34 H 5.195540 5.483786 4.174836 2.766743 2.218538 35 H 7.454252 6.919468 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003698 8.618402 7.404167 7.350355 39 H 13.432661 13.014001 10.621113 9.482155 9.287513 40 H 12.408051 11.373868 9.223649 8.393299 7.924342 41 H 9.942568 8.981511 6.797486 5.919171 5.502498 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179308 4.711221 4.633633 3.880059 23 C 4.785105 5.670366 6.419447 6.697107 6.157760 24 C 4.862172 5.630145 6.080292 6.236512 5.774572 25 C 6.107487 6.701698 6.966272 7.141177 6.828480 26 C 7.155357 7.721693 8.096231 8.395792 8.118498 27 C 8.360345 8.825413 9.067416 9.361572 9.174836 28 C 8.658361 9.038487 9.058581 9.245172 9.130755 29 C 7.822651 8.191377 8.070039 8.127873 8.011513 30 C 6.521197 6.990967 6.966143 7.000419 6.782481 31 C 10.017854 10.326295 10.263058 10.451482 10.406343 32 H 5.664165 6.313781 7.002080 6.630671 5.798993 33 H 5.513596 6.103211 5.986534 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292200 7.671046 7.171174 38 H 7.190546 7.817531 8.373588 8.754056 8.426594 39 H 9.207530 9.664831 9.977552 10.338987 10.161639 40 H 8.326647 8.617254 8.319254 8.282077 8.232141 41 H 5.995457 6.454580 6.286836 6.171612 5.937234 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010790 6.458561 8.787052 8.609345 9.786121 34 H 2.952530 3.073433 4.322284 4.697472 6.032268 35 H 4.929624 5.373517 6.847106 6.424913 7.131645 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035687 6.087512 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643859 12.776482 11.402043 33 H 11.074169 12.194520 12.175154 11.023477 9.775735 34 H 6.937788 8.214773 8.683272 7.987236 6.667039 35 H 8.197051 9.055443 8.979421 8.022975 7.045063 36 H 6.270534 7.329570 7.304654 6.205473 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631804 9.740127 9.747508 8.640733 7.374742 43 H 8.487236 9.693055 9.916911 8.980132 7.666310 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073584 5.610190 6.085545 0.000000 35 H 10.098247 8.024358 6.979207 4.187780 0.000000 36 H 8.618721 6.901069 4.882459 3.961573 5.184231 37 H 6.628427 9.736953 9.759678 5.032446 7.664699 38 H 4.579120 11.772934 11.295724 6.813356 8.525175 39 H 2.673591 14.052629 13.176769 8.982352 9.940564 40 H 2.673766 13.255369 11.196547 8.610442 8.216675 41 H 4.593569 10.783058 8.885529 6.287906 6.415591 42 H 11.050031 5.198644 2.576485 4.789561 6.248638 43 H 11.272325 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514093 6.336645 4.950902 4.297927 0.000000 41 H 4.097645 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882129 10.717030 8.887264 43 H 3.194338 6.906355 8.550955 10.577575 9.394387 41 42 43 41 H 0.000000 42 H 6.536310 0.000000 43 H 7.010075 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978373896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2418 2028. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2132. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3211 1085. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 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 -0.000000957 0.000000125 -0.000000516 2 9 0.000000468 0.000001878 -0.000000493 3 9 0.000001473 -0.000000060 0.000000628 4 8 -0.000000444 0.000000006 -0.000000195 5 1 -0.000000399 0.000000054 -0.000000234 6 7 0.000000832 -0.000000162 0.000000473 7 7 0.000000050 -0.000000132 0.000000068 8 7 0.000000444 -0.000000398 0.000000394 9 7 -0.000000265 -0.000000289 -0.000000115 10 7 -0.000000663 -0.000000579 -0.000000157 11 6 0.000000345 0.000000079 0.000000111 12 6 0.000000935 -0.000000463 0.000000589 13 6 0.000000242 -0.000000686 0.000000390 14 6 0.000000039 -0.000000138 0.000000115 15 6 0.000000340 0.000000105 0.000000112 16 6 0.000000379 0.000000915 -0.000000192 17 6 0.000001059 0.000001386 -0.000000114 18 6 0.000001272 0.000001253 0.000000147 19 6 0.000001355 0.000000918 0.000000356 20 6 0.000001109 0.000000183 0.000000466 21 6 0.000000071 -0.000000268 0.000000151 22 6 -0.000000305 -0.000000096 -0.000000081 23 6 -0.000001156 0.000000028 -0.000000552 24 6 -0.000000740 -0.000000059 -0.000000271 25 6 -0.000000717 -0.000000223 -0.000000238 26 6 -0.000001154 -0.000000116 -0.000000522 27 6 -0.000001175 -0.000000239 -0.000000477 28 6 -0.000000683 -0.000000410 -0.000000190 29 6 -0.000000206 -0.000000473 0.000000064 30 6 -0.000000241 -0.000000439 0.000000038 31 6 -0.000000671 -0.000000436 0.000000019 32 1 0.000000183 0.000000320 -0.000000026 33 1 0.000001251 -0.000000660 0.000000853 34 1 -0.000000089 0.000001049 -0.000000430 35 1 0.000001563 0.000001566 0.000000087 36 1 0.000000374 -0.000000563 0.000000386 37 1 -0.000001588 0.000000147 -0.000000793 38 1 -0.000001558 0.000000030 -0.000000743 39 1 -0.000001533 -0.000000121 -0.000000661 40 1 0.000000151 -0.000000647 0.000000335 41 1 0.000000121 -0.000000493 0.000000254 42 1 0.000000605 -0.000000862 0.000000622 43 1 -0.000000117 -0.000001032 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 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 0.000000164 RMS 0.000000042 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 57 DE= -1.68D-11 DEPred=-1.23D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00178 0.00233 0.00315 0.00949 Eigenvalues --- 0.01262 0.01438 0.01511 0.01547 0.01818 Eigenvalues --- 0.01853 0.01902 0.01968 0.02050 0.02103 Eigenvalues --- 0.02124 0.02170 0.02174 0.02203 0.02210 Eigenvalues --- 0.02232 0.02238 0.02240 0.02252 0.02375 Eigenvalues --- 0.02448 0.02533 0.02585 0.02620 0.02654 Eigenvalues --- 0.02899 0.03670 0.04425 0.05353 0.05584 Eigenvalues --- 0.05716 0.05871 0.06622 0.06710 0.07528 Eigenvalues --- 0.08142 0.08593 0.09133 0.10290 0.12652 Eigenvalues --- 0.12987 0.14798 0.15816 0.15893 0.15967 Eigenvalues --- 0.15987 0.16001 0.16007 0.16015 0.16125 Eigenvalues --- 0.16673 0.17728 0.20151 0.20669 0.21146 Eigenvalues --- 0.22034 0.22577 0.22883 0.23006 0.23939 Eigenvalues --- 0.24207 0.24330 0.24402 0.24518 0.24999 Eigenvalues --- 0.25186 0.25804 0.25956 0.27105 0.27950 Eigenvalues --- 0.29265 0.30153 0.30744 0.31913 0.32526 Eigenvalues --- 0.33368 0.34088 0.34440 0.35009 0.35079 Eigenvalues --- 0.35306 0.35332 0.35403 0.35424 0.35475 Eigenvalues --- 0.35574 0.35582 0.35756 0.35809 0.35949 Eigenvalues --- 0.36050 0.36186 0.36836 0.40491 0.42286 Eigenvalues --- 0.42758 0.43582 0.44205 0.46038 0.46550 Eigenvalues --- 0.46938 0.47982 0.48395 0.49417 0.50155 Eigenvalues --- 0.50982 0.51451 0.52274 0.53044 0.53444 Eigenvalues --- 0.55587 0.56363 0.57024 0.58904 0.61302 Eigenvalues --- 0.64961 0.67751 1.34697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.18037094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92718 0.07282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 -0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 -0.00000 0.00001 0.00001 1.18540 D23 2.25190 0.00000 -0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 -0.00000 0.00001 0.00001 0.09528 D25 -1.97484 -0.00000 -0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 -0.00000 0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00002 0.00002 -0.09140 D76 3.02310 0.00000 0.00000 0.00002 0.00002 3.02312 D77 1.24750 0.00000 0.00000 0.00002 0.00002 1.24752 D78 -1.92118 0.00000 0.00000 0.00002 0.00002 -1.92116 D79 -2.68798 0.00000 0.00000 0.00002 0.00002 -2.68797 D80 0.42653 0.00000 0.00000 0.00002 0.00002 0.42655 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00000 -0.00001 -0.00001 -3.14154 D86 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D87 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D88 3.14096 0.00000 0.00000 -0.00001 -0.00001 3.14095 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.888350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732477 5.276424 7.318776 2 9 0 -1.124400 7.878724 3.771799 3 9 0 3.833947 9.718395 3.960075 4 8 0 3.139075 5.677517 4.877577 5 1 0 3.376405 5.429722 3.957969 6 7 0 5.319139 7.406068 0.969652 7 7 0 4.495476 6.001711 2.519254 8 7 0 4.997224 7.112994 3.110235 9 7 0 2.016854 7.547579 8.471757 10 7 0 -0.447737 9.373977 15.437916 11 6 0 4.708855 6.227703 1.237347 12 6 0 5.478510 7.936200 2.169386 13 6 0 4.933974 7.260232 4.555028 14 6 0 3.530284 6.987445 5.059164 15 6 0 2.380744 8.044583 4.920335 16 6 0 1.044463 7.520403 4.566202 17 6 0 0.090688 8.348046 4.105472 18 6 0 0.283325 9.778601 4.194163 19 6 0 1.558816 10.217527 4.182727 20 6 0 2.589557 9.395963 4.384086 21 6 0 3.039344 7.615308 6.291262 22 6 0 2.290220 6.928036 7.363110 23 6 0 1.089586 5.482279 8.895313 24 6 0 1.333006 6.743720 9.357242 25 6 0 0.942555 7.293525 10.668599 26 6 0 0.246955 6.522290 11.606551 27 6 0 -0.112748 7.051934 12.832777 28 6 0 0.221286 8.374071 13.142931 29 6 0 0.915917 9.154783 12.215102 30 6 0 1.270494 8.614388 10.990980 31 6 0 -0.148976 8.927371 14.412665 32 1 0 4.414212 5.518390 0.477261 33 1 0 5.925171 8.892194 2.399012 34 1 0 0.837595 6.466779 4.694201 35 1 0 -0.579322 10.398808 4.431536 36 1 0 3.646354 8.420468 6.691201 37 1 0 0.579860 4.667480 9.386915 38 1 0 -0.019723 5.495964 11.383296 39 1 0 -0.651406 6.446386 13.552222 40 1 0 1.174635 10.179419 12.455766 41 1 0 1.808491 9.212755 10.266853 42 1 0 5.278499 8.256941 4.810762 43 1 0 5.595321 6.522896 5.016523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245451 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744466 5.127330 4.313011 0.981533 0.000000 6 N 7.596769 7.042345 4.061438 4.797129 4.075561 7 N 5.585303 6.055992 4.040708 2.739820 1.910338 8 N 5.634126 6.204699 2.977173 2.938845 2.485782 9 N 2.562885 5.662750 5.326307 4.204122 5.167977 10 N 9.352204 11.780999 12.255296 11.749459 12.726759 11 C 6.837217 6.570858 4.512609 4.002273 3.132727 12 C 6.900971 6.794810 3.014527 4.231892 3.728312 13 C 4.671550 6.140022 2.758005 2.414681 2.476544 14 C 3.356419 4.910984 2.959442 1.379104 1.913847 15 C 3.719607 3.692246 2.415687 2.485939 2.958883 16 C 3.617385 2.337399 3.602746 2.807238 3.190431 17 C 4.738741 1.344633 3.988858 4.125595 4.397080 18 C 5.668585 2.402002 3.558839 5.043933 5.341880 19 C 5.854867 3.583086 2.339857 4.857132 5.126132 20 C 5.130068 4.058372 1.353608 3.791088 4.065928 21 C 2.869506 4.873791 3.238642 2.400726 3.214755 22 C 1.743808 5.045884 4.663672 2.908990 3.875529 23 C 1.714979 6.074132 7.059233 4.514502 5.441477 24 C 2.543202 6.206791 6.650775 4.946319 5.920660 25 C 3.989234 7.223615 7.697041 6.400947 7.377665 26 C 4.705739 8.068697 9.030515 7.372726 8.335945 27 C 6.079597 9.154690 10.070316 8.703366 9.673054 28 C 6.767562 9.480209 9.959085 9.170658 10.148275 29 C 6.299400 8.779555 8.773712 8.418615 9.386710 30 C 4.984026 7.641550 7.564638 7.034949 8.002512 31 C 8.197106 10.736813 11.213654 10.596732 11.574218 32 H 7.352319 6.863045 5.486961 4.584112 3.633213 33 H 7.406522 7.253145 2.737288 4.923390 4.573322 34 H 3.017640 2.587245 4.482195 2.439953 2.839556 35 H 6.318179 2.661426 4.490231 6.026277 6.368976 36 H 3.733871 5.619296 3.029663 3.327213 4.060541 37 H 2.444696 6.689254 8.096383 5.282413 6.154278 38 H 4.431560 8.051879 9.369307 7.234317 8.165388 39 H 6.775511 9.896059 11.083037 9.497808 10.454977 40 H 7.123146 9.273082 8.914104 9.030785 9.980980 41 H 4.918500 7.250325 6.643312 6.581235 7.521417 42 H 5.267626 6.497661 2.224016 3.351869 3.512604 43 H 4.666436 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699050 14.237252 13.664969 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831068 15.431968 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892129 12.323472 14 C 4.483231 2.890399 2.442540 3.774919 11.368319 15 C 4.964853 3.796130 3.315160 3.604446 10.972105 16 C 5.587585 4.290211 4.232038 4.024878 11.129086 17 C 6.169068 5.236748 5.156544 4.838937 11.391520 18 C 6.433180 5.900206 5.522790 5.126441 11.274758 19 C 5.689305 5.400390 4.755105 5.072890 11.463730 20 C 4.802984 4.316372 3.554083 4.522563 11.463542 21 C 5.793166 4.353396 3.768892 2.409281 9.945549 22 C 7.090780 5.402237 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817433 10.044894 9.751994 3.743086 4.826393 27 C 13.052377 11.344930 10.983778 4.878459 3.505831 28 C 13.233059 11.694413 11.182795 5.072181 2.591208 29 C 12.202725 10.805765 10.184526 4.219928 3.506298 30 C 10.875596 9.433808 8.845838 2.835775 4.827477 31 C 14.592095 13.098994 12.550708 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589349 16.196460 33 H 2.149166 3.226977 2.128962 7.345827 14.520988 34 H 5.902437 4.280978 4.497672 4.102281 11.204075 35 H 7.465452 6.981751 6.606078 5.585071 11.054772 36 H 6.046763 4.896584 4.044460 2.566630 9.704421 37 H 10.040466 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809592 4.102905 5.626911 39 H 13.960281 12.182549 11.890604 5.843231 3.488283 40 H 12.521948 11.278984 10.552445 4.848529 3.489132 41 H 10.100827 8.806587 8.111362 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123281 43 H 4.151317 2.778065 2.083236 5.078784 12.379525 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.612000 1.516216 0.000000 15 C 4.720758 4.144348 2.695855 1.567882 0.000000 16 C 5.116651 5.057508 3.898219 2.589664 1.478453 17 C 5.835192 5.739920 4.984261 3.819893 2.449582 18 C 6.398199 5.872317 5.301032 4.368240 2.816614 19 C 5.875092 4.962056 4.502877 3.884361 2.437483 20 C 4.942799 3.921971 3.175981 2.672388 1.468807 21 C 5.500433 4.800246 2.594264 1.467412 1.580338 22 C 6.623083 6.177083 3.871061 2.617146 2.687381 23 C 8.502894 8.397767 6.064529 4.789423 4.902340 24 C 8.808821 8.382869 6.024534 4.833312 4.740901 25 C 10.211244 9.655286 7.301252 6.185126 5.972856 26 C 11.292286 10.882481 8.499216 7.339271 7.181637 27 C 12.584959 12.072780 9.697108 8.585156 8.355213 28 C 12.903027 12.175748 9.859114 8.844178 8.507814 29 C 11.977699 11.100388 8.854989 7.920840 7.522758 30 C 10.613762 9.797340 7.528366 6.552865 6.197585 31 C 14.299501 13.511066 11.215558 10.236613 9.863221 32 H 1.080588 3.137168 4.464567 4.892166 5.500687 33 H 3.150937 1.079889 2.879962 4.054623 4.431532 34 H 5.195541 5.483793 4.174836 2.766742 2.218538 35 H 7.454245 6.919472 6.345261 5.377748 3.813567 36 H 5.973412 4.902869 2.750881 2.174988 2.208851 37 H 9.268136 9.315258 7.001986 5.728584 5.882036 38 H 11.217628 11.003702 8.618410 7.404169 7.350345 39 H 13.432660 13.014007 10.621125 9.482157 9.287499 40 H 12.408049 11.373873 9.223661 8.393301 7.924326 41 H 9.942566 8.981515 6.797494 5.919172 5.502486 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639013 3.742881 4.083295 3.661889 2.647709 22 C 3.118573 4.179303 4.711217 4.633631 3.880058 23 C 4.785100 5.670361 6.419443 6.697106 6.157760 24 C 4.862156 5.630125 6.080273 6.236501 5.774565 25 C 6.107463 6.701666 6.966241 7.141156 6.828468 26 C 7.155331 7.721657 8.096196 8.395768 8.118484 27 C 8.360315 8.825370 9.067373 9.361543 9.174819 28 C 8.658329 9.038440 9.058533 9.245138 9.130736 29 C 7.822621 8.191333 8.069993 8.127841 8.011495 30 C 6.521171 6.990930 6.966105 7.000393 6.782466 31 C 10.017819 10.326243 10.263005 10.451445 10.406322 32 H 5.664160 6.313774 7.002071 6.630661 5.798985 33 H 5.513605 6.103220 5.986544 4.899307 3.914157 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403373 3.725545 2.718675 37 H 5.620881 6.455966 7.292199 7.671047 7.171174 38 H 7.190523 7.817499 8.373557 8.754036 8.426582 39 H 9.207499 9.664786 9.977507 10.338957 10.161622 40 H 8.326616 8.617208 8.319205 8.282042 8.232122 41 H 5.995433 6.454548 6.286802 6.171588 5.937220 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331661 7.342572 9.050859 9.478889 10.911778 33 H 5.010793 6.458564 8.787055 8.609349 9.786127 34 H 2.952527 3.073426 4.322277 4.697455 6.032243 35 H 4.929624 5.373513 6.847102 6.424892 7.131609 36 H 1.084757 2.125539 4.475280 3.907792 4.939659 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207031 7.351383 43 H 3.057996 4.073610 6.035689 6.087523 7.361254 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247789 13.643854 12.776476 11.402038 33 H 11.074175 12.194527 12.175161 11.023484 9.775741 34 H 6.937760 8.214741 8.683239 7.987205 6.667012 35 H 8.197009 9.055391 8.979362 8.022919 7.045017 36 H 6.270539 7.329577 7.304660 6.205480 4.916342 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631813 9.740139 9.747520 8.640745 7.374752 43 H 8.487254 9.693078 9.916935 8.980155 7.666329 31 32 33 34 35 31 C 0.000000 32 H 15.054546 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073548 5.610189 6.085553 0.000000 35 H 10.098181 8.024348 6.979217 4.187779 0.000000 36 H 8.618729 6.901067 4.882460 3.961570 5.184231 37 H 6.628427 9.736953 9.759680 5.032442 7.664698 38 H 4.579120 11.772931 11.295730 6.813330 8.525139 39 H 2.673591 14.052625 13.176776 8.982320 9.940510 40 H 2.673766 13.255363 11.196555 8.610411 8.216615 41 H 4.593569 10.783053 8.885535 6.287883 6.415551 42 H 11.050045 5.198643 2.576485 4.789560 6.248637 43 H 11.272353 4.796765 3.545947 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514101 6.336645 4.950902 4.297927 0.000000 41 H 4.097651 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882137 10.717042 8.887277 43 H 3.194338 6.906356 8.550971 10.577599 9.394411 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010092 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201972 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3985891242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000029 -0.000016 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001076 0.000000078 -0.000000533 2 9 0.000000762 0.000001953 -0.000000459 3 9 0.000001185 -0.000000177 0.000000731 4 8 -0.000000522 -0.000000066 -0.000000125 5 1 -0.000000387 0.000000072 -0.000000268 6 7 0.000000902 -0.000000180 0.000000496 7 7 0.000000125 -0.000000135 0.000000072 8 7 0.000000424 -0.000000445 0.000000347 9 7 -0.000000255 -0.000000172 0.000000156 10 7 -0.000000566 -0.000000634 -0.000000121 11 6 0.000000385 0.000000023 0.000000157 12 6 0.000000797 -0.000000348 0.000000637 13 6 0.000000213 -0.000000694 0.000000350 14 6 0.000000273 -0.000000076 0.000000063 15 6 0.000000512 0.000000331 0.000000162 16 6 0.000000331 0.000000846 -0.000000183 17 6 0.000000426 0.000001431 -0.000000283 18 6 0.000001342 0.000001266 0.000000036 19 6 0.000001668 0.000000508 0.000000443 20 6 0.000001214 0.000000590 0.000000389 21 6 0.000000137 -0.000000220 0.000000184 22 6 -0.000000419 -0.000000221 -0.000000157 23 6 -0.000001232 0.000000120 -0.000000584 24 6 -0.000000688 -0.000000213 -0.000000368 25 6 -0.000000740 -0.000000221 -0.000000285 26 6 -0.000001227 -0.000000107 -0.000000455 27 6 -0.000001095 -0.000000093 -0.000000465 28 6 -0.000000685 -0.000000378 -0.000000066 29 6 -0.000000295 -0.000000607 0.000000179 30 6 -0.000000245 -0.000000343 0.000000078 31 6 -0.000000656 -0.000000487 -0.000000245 32 1 0.000000232 0.000000287 -0.000000047 33 1 0.000001239 -0.000000655 0.000000819 34 1 -0.000000118 0.000000833 -0.000000421 35 1 0.000001494 0.000001611 0.000000097 36 1 0.000000374 -0.000000520 0.000000376 37 1 -0.000001536 0.000000195 -0.000000827 38 1 -0.000001554 0.000000023 -0.000000756 39 1 -0.000001495 -0.000000135 -0.000000667 40 1 0.000000174 -0.000000659 0.000000328 41 1 0.000000109 -0.000000488 0.000000235 42 1 0.000000615 -0.000000864 0.000000636 43 1 -0.000000144 -0.000001028 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001953 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 0.000000315 RMS 0.000000080 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 58 DE= 5.46D-12 DEPred=-8.89D-12 R=-6.14D-01 Trust test=-6.14D-01 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00174 0.00283 0.00355 0.00965 Eigenvalues --- 0.01180 0.01493 0.01522 0.01537 0.01821 Eigenvalues --- 0.01855 0.01930 0.01951 0.02045 0.02101 Eigenvalues --- 0.02123 0.02169 0.02177 0.02195 0.02210 Eigenvalues --- 0.02221 0.02233 0.02238 0.02247 0.02374 Eigenvalues --- 0.02443 0.02530 0.02594 0.02623 0.02644 Eigenvalues --- 0.02841 0.03636 0.04384 0.05343 0.05606 Eigenvalues --- 0.05715 0.05858 0.06615 0.06666 0.07532 Eigenvalues --- 0.08191 0.08559 0.09156 0.10246 0.12557 Eigenvalues --- 0.13055 0.14645 0.15831 0.15912 0.15980 Eigenvalues --- 0.15996 0.16002 0.16006 0.16015 0.16110 Eigenvalues --- 0.16686 0.17630 0.20110 0.20650 0.21174 Eigenvalues --- 0.22045 0.22632 0.22913 0.22939 0.23978 Eigenvalues --- 0.24220 0.24344 0.24368 0.24535 0.25002 Eigenvalues --- 0.25164 0.25798 0.25983 0.27095 0.27798 Eigenvalues --- 0.29259 0.30181 0.30788 0.31801 0.32433 Eigenvalues --- 0.33350 0.34086 0.34416 0.35012 0.35067 Eigenvalues --- 0.35270 0.35338 0.35391 0.35422 0.35476 Eigenvalues --- 0.35554 0.35574 0.35739 0.35819 0.35924 Eigenvalues --- 0.36031 0.36190 0.36856 0.40461 0.42282 Eigenvalues --- 0.42758 0.43817 0.44485 0.46044 0.46516 Eigenvalues --- 0.46927 0.47892 0.48422 0.49376 0.50108 Eigenvalues --- 0.50881 0.51462 0.52404 0.52895 0.53412 Eigenvalues --- 0.55396 0.56419 0.57015 0.58891 0.61306 Eigenvalues --- 0.64964 0.67660 1.35252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.48658712D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41126690D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006373 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00001 0.00001 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00002 0.00002 -0.81321 D6 1.73369 -0.00000 0.00000 0.00002 0.00002 1.73370 D7 2.95469 0.00000 0.00000 0.00002 0.00002 2.95471 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00001 -0.00001 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87104 -0.00000 0.00000 -0.00003 -0.00003 -0.87107 D21 -3.02767 -0.00000 0.00000 -0.00003 -0.00003 -3.02770 D22 1.18540 -0.00000 0.00000 -0.00003 -0.00003 1.18538 D23 2.25191 -0.00000 0.00000 -0.00004 -0.00004 2.25187 D24 0.09528 -0.00000 0.00000 -0.00004 -0.00004 0.09524 D25 -1.97483 -0.00000 0.00000 -0.00004 -0.00004 -1.97487 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00001 0.00001 -3.12541 D28 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00001 -0.00001 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00001 -0.00001 -1.35013 D32 -2.65867 -0.00000 0.00000 -0.00001 -0.00001 -2.65868 D33 -3.01868 0.00000 0.00000 -0.00001 -0.00001 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00001 -0.00001 0.76448 D35 -0.54406 -0.00000 0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00001 -0.00001 -0.92361 D37 2.85957 -0.00000 0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 -0.00000 0.00000 -0.00001 -0.00001 1.55101 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32127 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04262 -0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 -0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 -0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07980 -0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 -0.00005 -0.00005 -0.09145 D76 3.02312 -0.00000 0.00000 -0.00006 -0.00006 3.02306 D77 1.24752 -0.00000 0.00000 -0.00005 -0.00005 1.24747 D78 -1.92116 -0.00000 0.00000 -0.00005 -0.00005 -1.92121 D79 -2.68797 -0.00000 0.00000 -0.00004 -0.00004 -2.68801 D80 0.42655 -0.00000 0.00000 -0.00005 -0.00005 0.42650 D81 0.00536 0.00000 0.00000 0.00001 0.00001 0.00537 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00001 0.00001 -0.00091 D85 -3.14154 0.00000 0.00000 0.00005 0.00005 -3.14149 D86 0.00004 0.00000 0.00000 0.00004 0.00004 0.00009 D87 -0.00063 0.00000 0.00000 0.00005 0.00005 -0.00058 D88 3.14095 -0.00000 0.00000 0.00004 0.00004 3.14099 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00001 -0.00001 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00029 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D104 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-5.154572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732362 5.276466 7.318735 2 9 0 -1.124398 7.878717 3.771684 3 9 0 3.833935 9.718405 3.960065 4 8 0 3.139058 5.677530 4.877583 5 1 0 3.376422 5.429722 3.957987 6 7 0 5.319190 7.406042 0.969692 7 7 0 4.495547 6.001681 2.519301 8 7 0 4.997247 7.112989 3.110273 9 7 0 2.016812 7.547595 8.471751 10 7 0 -0.447589 9.373922 15.437995 11 6 0 4.708942 6.227660 1.237394 12 6 0 5.478520 7.936199 2.169420 13 6 0 4.933959 7.260249 4.555063 14 6 0 3.530259 6.987461 5.059168 15 6 0 2.380718 8.044593 4.920306 16 6 0 1.044446 7.520406 4.566141 17 6 0 0.090679 8.348044 4.105386 18 6 0 0.283308 9.778601 4.194078 19 6 0 1.558798 10.217530 4.182671 20 6 0 2.589538 9.395971 4.384055 21 6 0 3.039289 7.615331 6.291250 22 6 0 2.290151 6.928063 7.363090 23 6 0 1.089488 5.482314 8.895280 24 6 0 1.332953 6.743739 9.357230 25 6 0 0.942539 7.293530 10.668604 26 6 0 0.246979 6.522280 11.606574 27 6 0 -0.112683 7.051909 12.832818 28 6 0 0.221351 8.374046 13.142973 29 6 0 0.915942 9.154772 12.215126 30 6 0 1.270479 8.614393 10.990986 31 6 0 -0.148867 8.927329 14.412727 32 1 0 4.414338 5.518325 0.477313 33 1 0 5.925145 8.892211 2.399039 34 1 0 0.837581 6.466781 4.694135 35 1 0 -0.579346 10.398805 4.431430 36 1 0 3.646287 8.420497 6.691197 37 1 0 0.579743 4.667522 9.386873 38 1 0 -0.019693 5.495952 11.383321 39 1 0 -0.651308 6.446349 13.552277 40 1 0 1.174661 10.179408 12.455791 41 1 0 1.808446 9.212771 10.266846 42 1 0 5.278473 8.256963 4.810792 43 1 0 5.595299 6.522923 5.016584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245413 0.000000 3 F 5.952150 5.291975 0.000000 4 O 2.845851 4.923951 4.201590 0.000000 5 H 3.744469 5.127345 4.313017 0.981533 0.000000 6 N 7.596761 7.042329 4.061445 4.797118 4.075548 7 N 5.585311 6.056031 4.040738 2.739823 1.910339 8 N 5.634132 6.204703 2.977185 2.938842 2.485776 9 N 2.562886 5.662815 5.326318 4.204119 5.167977 10 N 9.352204 11.781193 12.255325 11.749453 12.726757 11 C 6.837214 6.570880 4.512635 4.002268 3.132721 12 C 6.900966 6.794783 3.014520 4.231881 3.728299 13 C 4.671563 6.140023 2.758008 2.414682 2.476540 14 C 3.356423 4.910986 2.959442 1.379104 1.913848 15 C 3.719590 3.692247 2.415688 2.485938 2.958890 16 C 3.617356 2.337399 3.602745 2.807238 3.190442 17 C 4.738705 1.344633 3.988856 4.125597 4.397094 18 C 5.668549 2.402002 3.558839 5.043934 5.341895 19 C 5.854839 3.583085 2.339857 4.857131 5.126143 20 C 5.130051 4.058371 1.353608 3.791088 4.065938 21 C 2.869507 4.873794 3.238642 2.400725 3.214757 22 C 1.743808 5.045898 4.663674 2.908990 3.875531 23 C 1.714979 6.074148 7.059234 4.514502 5.441479 24 C 2.543202 6.206857 6.650784 4.946317 5.920661 25 C 3.989234 7.223724 7.697057 6.400943 7.377665 26 C 4.705739 8.068835 9.030535 7.372723 8.335945 27 C 6.079597 9.154853 10.070339 8.703361 9.673054 28 C 6.767562 9.480372 9.959109 9.170653 10.148275 29 C 6.299401 8.779694 8.773733 8.418610 9.386709 30 C 4.984027 7.641661 7.564655 7.034945 8.002512 31 C 8.197106 10.736994 11.213681 10.596726 11.574217 32 H 7.352315 6.863084 5.486994 4.584109 3.633209 33 H 7.406514 7.253095 2.737254 4.923377 4.573307 34 H 3.017616 2.587246 4.482192 2.439952 2.839563 35 H 6.318138 2.661426 4.490232 6.026277 6.368990 36 H 3.733878 5.619299 3.029663 3.327213 4.060541 37 H 2.444696 6.689262 8.096383 5.282415 6.154280 38 H 4.431561 8.052016 9.369326 7.234314 8.165388 39 H 6.775511 9.896237 11.083063 9.497803 10.454977 40 H 7.123146 9.273218 8.914125 9.030780 9.980979 41 H 4.918500 7.250408 6.643324 6.581232 7.521417 42 H 5.267641 6.497659 2.224014 3.351869 3.512600 43 H 4.666458 6.967229 3.798650 2.601371 2.690563 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630659 6.149579 0.000000 10 N 15.699047 14.237249 13.664947 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831073 15.431974 12 C 1.321287 2.197957 1.339591 7.200959 14.602770 13 C 3.608953 2.433213 1.453653 4.892112 12.323429 14 C 4.483224 2.890410 2.442540 3.774917 11.368312 15 C 4.964848 3.796158 3.315167 3.604469 10.972157 16 C 5.587572 4.290242 4.232042 4.024925 11.129191 17 C 6.169058 5.236788 5.156552 4.838993 11.391671 18 C 6.433180 5.900251 5.522802 5.126491 11.274912 19 C 5.689310 5.400434 4.755118 5.072923 11.463838 20 C 4.802988 4.316409 3.554095 4.522585 11.463604 21 C 5.793162 4.353408 3.768894 2.409280 9.945547 22 C 7.090775 5.402245 5.044703 1.299101 8.870261 23 C 9.187276 7.247350 7.169099 2.303191 7.766230 24 C 9.310184 7.570332 7.251749 1.377650 6.860313 25 C 10.641270 8.983534 8.579139 2.458612 5.385868 26 C 11.817428 10.044893 9.751980 3.743086 4.826393 27 C 13.052372 11.344928 10.983761 4.878459 3.505831 28 C 13.233055 11.694412 11.182777 5.072180 2.591208 29 C 12.202723 10.805766 10.184512 4.219928 3.506298 30 C 10.875592 9.433811 8.845827 2.835775 4.827476 31 C 14.592092 13.098991 12.550688 6.472173 1.157521 32 H 2.150505 2.099986 3.132924 8.589360 16.196480 33 H 2.149166 3.226977 2.128962 7.345808 14.520956 34 H 5.902415 4.280997 4.497669 4.102332 11.204180 35 H 7.465453 6.981796 6.606091 5.585126 11.054963 36 H 6.046763 4.896594 4.044463 2.566617 9.704397 37 H 10.040457 8.017297 8.055455 3.346257 7.734448 38 H 11.857309 9.960623 9.809578 4.102905 5.626911 39 H 13.960276 12.182545 11.890586 5.843231 3.488283 40 H 12.521947 11.278986 10.552431 4.848529 3.489132 41 H 10.100825 8.806592 8.111355 2.457355 5.644151 42 H 3.934434 3.309109 2.068702 4.954216 12.123235 43 H 4.151322 2.778052 2.083234 5.078750 12.379438 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481924 2.538651 0.000000 14 C 4.070939 3.611990 1.516216 0.000000 15 C 4.720774 4.144334 2.695856 1.567882 0.000000 16 C 5.116666 5.057486 3.898220 2.589666 1.478454 17 C 5.835217 5.739897 4.984263 3.819895 2.449583 18 C 6.398233 5.872301 5.301034 4.368241 2.816615 19 C 5.875128 4.962044 4.502878 3.884360 2.437481 20 C 4.942827 3.921959 3.175983 2.672388 1.468807 21 C 5.500439 4.800239 2.594264 1.467413 1.580338 22 C 6.623086 6.177075 3.871058 2.617146 2.687385 23 C 8.502893 8.397758 6.064527 4.789424 4.902343 24 C 8.808823 8.382858 6.024520 4.833311 4.740921 25 C 10.211248 9.655272 7.301228 6.185123 5.972888 26 C 11.292289 10.882466 8.499187 7.339267 7.181675 27 C 12.584963 12.072762 9.697074 8.585151 8.355257 28 C 12.903032 12.175730 9.859078 8.844173 8.507859 29 C 11.977706 11.100372 8.854957 7.920835 7.522797 30 C 10.613768 9.797326 7.528340 6.552861 6.197618 31 C 14.299507 13.511047 11.215517 10.236607 9.863269 32 H 1.080588 3.137168 4.464566 4.892172 5.500711 33 H 3.150937 1.079888 2.879963 4.054607 4.431502 34 H 5.195543 5.483766 4.174835 2.766743 2.218539 35 H 7.454281 6.919456 6.345263 5.377748 3.813567 36 H 5.973419 4.902866 2.750881 2.174989 2.208852 37 H 9.268134 9.315251 7.001987 5.728585 5.882036 38 H 11.217629 11.003687 8.618383 7.404165 7.350381 39 H 13.432663 13.013988 10.621088 9.482152 9.287545 40 H 12.408057 11.373857 9.223629 8.393295 7.924364 41 H 9.942573 8.981503 6.797474 5.919169 5.502511 42 H 4.148687 2.668287 1.085139 2.174760 2.907590 43 H 3.892953 3.180775 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411889 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639016 3.742882 4.083294 3.661885 2.647706 22 C 3.118585 4.179313 4.711223 4.633632 3.880059 23 C 4.785111 5.670371 6.419447 6.697104 6.157760 24 C 4.862199 5.630178 6.080319 6.236529 5.774583 25 C 6.107529 6.701753 6.966322 7.141210 6.828501 26 C 7.155411 7.721765 8.096298 8.395837 8.118526 27 C 8.360406 8.825496 9.067496 9.361627 9.174869 28 C 8.658420 9.038569 9.058661 9.245226 9.130788 29 C 7.822700 8.191444 8.070105 8.127918 8.011541 30 C 6.521237 6.991020 6.966193 7.000453 6.782502 31 C 10.017918 10.326384 10.263148 10.451544 10.406380 32 H 5.664187 6.313815 7.002122 6.630711 5.799023 33 H 5.513565 6.103174 5.986499 4.899266 3.914120 34 H 1.081342 2.107994 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160186 3.324116 36 H 3.477873 4.397047 4.403371 3.725540 2.718672 37 H 5.620886 6.455969 7.292196 7.671041 7.171172 38 H 7.190601 7.817604 8.373655 8.754101 8.426622 39 H 9.207596 9.664923 9.977640 10.339047 10.161676 40 H 8.326693 8.617318 8.319318 8.282122 8.232167 41 H 5.995484 6.454616 6.286869 6.171633 5.937247 42 H 4.304573 5.236325 5.258078 4.251394 2.951240 43 H 4.680612 5.870451 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727194 3.023651 2.507575 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331671 7.342579 9.050861 9.478897 10.911790 33 H 5.010778 6.458550 8.787043 8.609331 9.786105 34 H 2.952535 3.073445 4.322297 4.697505 6.032314 35 H 4.929622 5.373518 6.847105 6.424943 7.131704 36 H 1.084757 2.125537 4.475279 3.907783 4.939643 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207018 7.351360 43 H 3.057993 4.073602 6.035684 6.087492 7.361205 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926242 13.247804 13.643871 12.776493 11.402053 33 H 11.074152 12.194500 12.175133 11.023458 9.775718 34 H 6.937846 8.214837 8.683333 7.987287 6.667082 35 H 8.197130 9.055540 8.979518 8.023056 7.045123 36 H 6.270522 7.329557 7.304639 6.205461 4.916325 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381996 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631785 9.740104 9.747483 8.640712 7.374726 43 H 8.487195 9.693008 9.916863 8.980090 7.666277 31 32 33 34 35 31 C 0.000000 32 H 15.054564 0.000000 33 H 13.461929 4.166375 0.000000 34 H 10.073649 5.610200 6.085514 0.000000 35 H 10.098358 8.024401 6.979172 4.187781 0.000000 36 H 8.618706 6.901076 4.882451 3.961577 5.184229 37 H 6.628427 9.736952 9.759669 5.032456 7.664693 38 H 4.579119 11.772941 11.295707 6.813416 8.525254 39 H 2.673590 14.052639 13.176748 8.982422 9.940671 40 H 2.673766 13.255381 11.196528 8.610490 8.216754 41 H 4.593569 10.783068 8.885514 6.287937 6.415630 42 H 11.050003 5.198644 2.576485 4.789559 6.248636 43 H 11.272272 4.796756 3.545965 4.768963 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633883 2.243084 0.000000 39 H 8.333127 4.693645 2.450829 0.000000 40 H 6.514081 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476809 8.882110 10.717005 8.887243 43 H 3.194333 6.906355 8.550915 10.577524 9.394345 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010049 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201939 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3964242776 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000103 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2754 146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2463 1664. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001018 0.000000192 -0.000000461 2 9 0.000000425 0.000001789 -0.000000523 3 9 0.000001217 -0.000000069 0.000000775 4 8 -0.000000419 -0.000000111 -0.000000222 5 1 -0.000000444 0.000000021 -0.000000164 6 7 0.000000827 -0.000000208 0.000000206 7 7 0.000000125 0.000000053 -0.000000018 8 7 0.000000197 -0.000000291 0.000000284 9 7 -0.000000237 -0.000000326 -0.000000098 10 7 -0.000000525 -0.000000885 -0.000000775 11 6 0.000000260 -0.000000108 0.000000143 12 6 0.000001174 -0.000000623 0.000001058 13 6 0.000000220 -0.000000693 0.000000557 14 6 0.000000069 -0.000000023 -0.000000021 15 6 0.000000435 0.000000289 0.000000085 16 6 0.000000509 0.000000924 -0.000000157 17 6 0.000000985 0.000001620 -0.000000127 18 6 0.000001206 0.000000962 0.000000138 19 6 0.000001549 0.000000979 0.000000320 20 6 0.000001241 0.000000227 0.000000290 21 6 -0.000000147 -0.000000391 0.000000241 22 6 0.000000001 -0.000000110 -0.000000138 23 6 -0.000000994 0.000000057 -0.000000459 24 6 -0.000000879 -0.000000098 -0.000000295 25 6 -0.000000699 -0.000000179 -0.000000195 26 6 -0.000001096 -0.000000081 -0.000000580 27 6 -0.000001165 -0.000000195 -0.000000513 28 6 -0.000000751 -0.000000531 -0.000000225 29 6 -0.000000156 -0.000000443 0.000000104 30 6 -0.000000267 -0.000000587 -0.000000026 31 6 -0.000000791 -0.000000022 0.000000741 32 1 0.000000165 0.000000363 -0.000000094 33 1 0.000001199 -0.000000624 0.000000809 34 1 -0.000000136 0.000000998 -0.000000402 35 1 0.000001569 0.000001638 0.000000135 36 1 0.000000355 -0.000000526 0.000000355 37 1 -0.000001655 0.000000111 -0.000000831 38 1 -0.000001603 0.000000002 -0.000000761 39 1 -0.000001566 -0.000000127 -0.000000668 40 1 0.000000146 -0.000000636 0.000000326 41 1 0.000000130 -0.000000462 0.000000252 42 1 0.000000589 -0.000000853 0.000000603 43 1 -0.000000044 -0.000001024 0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 RMS 0.000000670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000771 RMS 0.000000090 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 59 DE= -1.38D-10 DEPred=-5.15D-11 R= 2.67D+00 Trust test= 2.67D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00184 0.00275 0.00354 0.00959 Eigenvalues --- 0.01219 0.01492 0.01522 0.01545 0.01821 Eigenvalues --- 0.01853 0.01919 0.01964 0.02047 0.02104 Eigenvalues --- 0.02125 0.02170 0.02175 0.02197 0.02211 Eigenvalues --- 0.02220 0.02234 0.02239 0.02254 0.02386 Eigenvalues --- 0.02450 0.02532 0.02591 0.02624 0.02704 Eigenvalues --- 0.02864 0.03643 0.04351 0.05323 0.05586 Eigenvalues --- 0.05696 0.05865 0.06643 0.06674 0.07534 Eigenvalues --- 0.08151 0.08553 0.09118 0.10171 0.12510 Eigenvalues --- 0.12980 0.14636 0.15837 0.15902 0.15973 Eigenvalues --- 0.15989 0.16001 0.16009 0.16015 0.16109 Eigenvalues --- 0.16674 0.17671 0.20135 0.20629 0.21138 Eigenvalues --- 0.22042 0.22642 0.22897 0.22993 0.23953 Eigenvalues --- 0.24213 0.24311 0.24368 0.24568 0.25003 Eigenvalues --- 0.25188 0.25754 0.25961 0.27129 0.27889 Eigenvalues --- 0.29110 0.30140 0.30719 0.31854 0.32520 Eigenvalues --- 0.33331 0.34111 0.34405 0.35011 0.35058 Eigenvalues --- 0.35280 0.35332 0.35396 0.35414 0.35475 Eigenvalues --- 0.35571 0.35583 0.35758 0.35816 0.35939 Eigenvalues --- 0.36050 0.36195 0.36854 0.40485 0.42310 Eigenvalues --- 0.42754 0.43764 0.44166 0.46043 0.46433 Eigenvalues --- 0.46923 0.47830 0.48401 0.49312 0.50118 Eigenvalues --- 0.50988 0.51317 0.52405 0.52993 0.53505 Eigenvalues --- 0.55372 0.56387 0.57087 0.58933 0.61309 Eigenvalues --- 0.64960 0.67888 1.32346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.05200647D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47116 0.52884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90189 0.00000 0.00000 -0.00000 0.00000 1.90189 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12707 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94074 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81321 -0.00000 -0.00001 -0.00000 -0.00001 -0.81322 D6 1.73370 0.00000 -0.00001 -0.00000 -0.00001 1.73369 D7 2.95471 -0.00000 -0.00001 -0.00000 -0.00001 2.95470 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D19 0.01007 -0.00000 -0.00001 -0.00000 -0.00001 0.01007 D20 -0.87107 0.00000 0.00001 -0.00000 0.00001 -0.87106 D21 -3.02770 0.00000 0.00001 -0.00000 0.00001 -3.02769 D22 1.18538 0.00000 0.00001 -0.00000 0.00001 1.18539 D23 2.25187 0.00000 0.00002 -0.00000 0.00002 2.25189 D24 0.09524 0.00000 0.00002 -0.00000 0.00002 0.09526 D25 -1.97487 0.00000 0.00002 -0.00000 0.00002 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00160 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00001 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00001 -1.35012 D32 -2.65868 0.00000 0.00000 0.00000 0.00001 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76448 0.00000 0.00000 0.00000 0.00001 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00001 2.85957 D38 1.55101 0.00000 0.00000 0.00000 0.00001 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 0.00000 -0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 -0.00000 0.00000 0.00000 0.00001 -2.85304 D48 0.30298 -0.00000 0.00000 0.00000 0.00001 0.30299 D49 -0.25772 -0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89830 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03129 -0.00000 -0.00000 -0.00001 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00001 3.04261 D55 -2.52023 -0.00000 -0.00000 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76663 0.00000 0.00000 0.00000 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09145 0.00000 0.00003 -0.00002 0.00001 -0.09144 D76 3.02306 0.00000 0.00003 -0.00002 0.00001 3.02307 D77 1.24747 0.00000 0.00003 -0.00002 0.00001 1.24748 D78 -1.92121 0.00000 0.00003 -0.00002 0.00001 -1.92120 D79 -2.68801 -0.00000 0.00002 -0.00002 0.00001 -2.68800 D80 0.42650 0.00000 0.00003 -0.00002 0.00001 0.42651 D81 0.00537 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00001 0.00000 -0.00000 -3.13557 D83 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14149 -0.00000 -0.00003 -0.00001 -0.00004 -3.14153 D86 0.00009 -0.00000 -0.00002 -0.00002 -0.00004 0.00005 D87 -0.00058 -0.00000 -0.00002 -0.00002 -0.00004 -0.00062 D88 3.14099 0.00000 -0.00002 -0.00002 -0.00004 3.14096 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 -0.00000 -0.00001 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.521339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732397 5.276455 7.318749 2 9 0 -1.124397 7.878696 3.771702 3 9 0 3.833931 9.718406 3.960075 4 8 0 3.139069 5.677527 4.877587 5 1 0 3.376420 5.429723 3.957986 6 7 0 5.319177 7.406056 0.969683 7 7 0 4.495524 6.001697 2.519288 8 7 0 4.997240 7.112997 3.110264 9 7 0 2.016825 7.547592 8.471755 10 7 0 -0.447623 9.373936 15.437978 11 6 0 4.708916 6.227680 1.237382 12 6 0 5.478519 7.936205 2.169412 13 6 0 4.933963 7.260250 4.555055 14 6 0 3.530266 6.987459 5.059169 15 6 0 2.380721 8.044588 4.920313 16 6 0 1.044451 7.520396 4.566155 17 6 0 0.090679 8.348029 4.105399 18 6 0 0.283304 9.778586 4.194085 19 6 0 1.558792 10.217522 4.182674 20 6 0 2.589535 9.395966 4.384060 21 6 0 3.039301 7.615328 6.291254 22 6 0 2.290171 6.928057 7.363098 23 6 0 1.089519 5.482305 8.895292 24 6 0 1.332969 6.743735 9.357235 25 6 0 0.942545 7.293530 10.668605 26 6 0 0.246947 6.522294 11.606558 27 6 0 -0.112725 7.051926 12.832797 28 6 0 0.221338 8.374053 13.142965 29 6 0 0.915966 9.154766 12.215135 30 6 0 1.270511 8.614383 10.990999 31 6 0 -0.148891 8.927341 14.412714 32 1 0 4.414301 5.518352 0.477299 33 1 0 5.925155 8.892212 2.399034 34 1 0 0.837588 6.466771 4.694154 35 1 0 -0.579352 10.398788 4.431436 36 1 0 3.646299 8.420496 6.691196 37 1 0 0.579782 4.667509 9.386889 38 1 0 -0.019751 5.495975 11.383293 39 1 0 -0.651379 6.446377 13.552243 40 1 0 1.174706 10.179394 12.455809 41 1 0 1.808507 9.212751 10.266871 42 1 0 5.278478 8.256963 4.810785 43 1 0 5.595307 6.522923 5.016568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245423 0.000000 3 F 5.952147 5.291979 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127331 4.313017 0.981533 0.000000 6 N 7.596765 7.042326 4.061449 4.797124 4.075556 7 N 5.585309 6.056003 4.040729 2.739823 1.910341 8 N 5.634131 6.204694 2.977183 2.938844 2.485780 9 N 2.562885 5.662808 5.326308 4.204119 5.167976 10 N 9.352203 11.781161 12.255310 11.749453 12.726756 11 C 6.837216 6.570858 4.512629 4.002272 3.132726 12 C 6.900969 6.794788 3.014528 4.231886 3.728306 13 C 4.671560 6.140020 2.758006 2.414681 2.476542 14 C 3.356423 4.910984 2.959440 1.379105 1.913848 15 C 3.719594 3.692246 2.415687 2.485939 2.958886 16 C 3.617363 2.337399 3.602747 2.807237 3.190433 17 C 4.738715 1.344633 3.988858 4.125595 4.397082 18 C 5.668560 2.402002 3.558839 5.043932 5.341883 19 C 5.854848 3.583086 2.339856 4.857132 5.126136 20 C 5.130054 4.058372 1.353608 3.791088 4.065933 21 C 2.869507 4.873796 3.238636 2.400725 3.214755 22 C 1.743808 5.045900 4.663668 2.908989 3.875529 23 C 1.714979 6.074149 7.059229 4.514502 5.441477 24 C 2.543202 6.206848 6.650775 4.946317 5.920660 25 C 3.989234 7.223706 7.697045 6.400943 7.377664 26 C 4.705739 8.068790 9.030519 7.372723 8.335943 27 C 6.079597 9.154806 10.070323 8.703362 9.673053 28 C 6.767562 9.480345 9.959095 9.170653 10.148273 29 C 6.299400 8.779692 8.773723 8.418610 9.386708 30 C 4.984026 7.641666 7.564646 7.034944 8.002510 31 C 8.197106 10.736964 11.213666 10.596727 11.574216 32 H 7.352317 6.863053 5.486986 4.584113 3.633213 33 H 7.406518 7.253111 2.737273 4.923383 4.573315 34 H 3.017620 2.587245 4.482195 2.439952 2.839556 35 H 6.318152 2.661426 4.490231 6.026276 6.368979 36 H 3.733877 5.619300 3.029653 3.327212 4.060541 37 H 2.444696 6.689265 8.096378 5.282413 6.154278 38 H 4.431561 8.051951 9.369309 7.234316 8.165387 39 H 6.775511 9.896174 11.083044 9.497805 10.454976 40 H 7.123146 9.273230 8.914117 9.030779 9.980977 41 H 4.918500 7.250438 6.643320 6.581230 7.521415 42 H 5.267637 6.497660 2.224013 3.351869 3.512603 43 H 4.666454 6.967226 3.798649 2.601368 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630656 6.149580 0.000000 10 N 15.699048 14.237248 13.664952 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431972 12 C 1.321287 2.197956 1.339590 7.200963 14.602776 13 C 3.608953 2.433214 1.453653 4.892116 12.323439 14 C 4.483227 2.890405 2.442540 3.774917 11.368314 15 C 4.964849 3.796144 3.315163 3.604465 10.972145 16 C 5.587573 4.290223 4.232037 4.024917 11.129170 17 C 6.169054 5.236762 5.156543 4.838987 11.391646 18 C 6.433171 5.900223 5.522791 5.126488 11.274889 19 C 5.689302 5.400410 4.755109 5.072921 11.463821 20 C 4.802985 4.316391 3.554089 4.522580 11.463590 21 C 5.793164 4.353402 3.768893 2.409280 9.945547 22 C 7.090777 5.402242 5.044702 1.299100 8.870261 23 C 9.187280 7.247349 7.169100 2.303191 7.766230 24 C 9.310186 7.570330 7.251751 1.377650 6.860313 25 C 10.641272 8.983532 8.579141 2.458612 5.385868 26 C 11.817430 10.044894 9.751985 3.743086 4.826393 27 C 13.052374 11.344929 10.983767 4.878459 3.505831 28 C 13.233057 11.694411 11.182781 5.072180 2.591208 29 C 12.202723 10.805763 10.184512 4.219928 3.506298 30 C 10.875593 9.433807 8.845826 2.835775 4.827477 31 C 14.592093 13.098991 12.550692 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589356 16.196474 33 H 2.149166 3.226977 2.128962 7.345814 14.520965 34 H 5.902422 4.280985 4.497668 4.102321 11.204156 35 H 7.465443 6.981768 6.606080 5.585126 11.054937 36 H 6.046762 4.896590 4.044462 2.566620 9.704403 37 H 10.040461 8.017296 8.055456 3.346257 7.734448 38 H 11.857312 9.960625 9.809586 4.102905 5.626910 39 H 13.960278 12.182547 11.890594 5.843231 3.488282 40 H 12.521946 11.278982 10.552429 4.848529 3.489133 41 H 10.100825 8.806587 8.111351 2.457355 5.644152 42 H 3.934434 3.309108 2.068701 4.954220 12.123246 43 H 4.151319 2.778057 2.083235 5.078760 12.379461 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611994 1.516216 0.000000 15 C 4.720765 4.144340 2.695857 1.567883 0.000000 16 C 5.116654 5.057493 3.898218 2.589665 1.478453 17 C 5.835196 5.739901 4.984260 3.819894 2.449582 18 C 6.398208 5.872302 5.301032 4.368240 2.816614 19 C 5.875106 4.962045 4.502877 3.884361 2.437483 20 C 4.942813 3.921964 3.175983 2.672388 1.468807 21 C 5.500436 4.800242 2.594265 1.467412 1.580339 22 C 6.623085 6.177078 3.871059 2.617146 2.687385 23 C 8.502894 8.397762 6.064528 4.789424 4.902342 24 C 8.808822 8.382862 6.024524 4.833311 4.740916 25 C 10.211247 9.655277 7.301234 6.185124 5.972880 26 C 11.292288 10.882472 8.499199 7.339269 7.181660 27 C 12.584962 12.072768 9.697086 8.585152 8.355241 28 C 12.903030 12.175735 9.859087 8.844174 8.507849 29 C 11.977703 11.100375 8.854960 7.920836 7.522794 30 C 10.613766 9.797328 7.528342 6.552860 6.197617 31 C 14.299505 13.511052 11.215527 10.236608 9.863258 32 H 1.080588 3.137168 4.464566 4.892170 5.500699 33 H 3.150937 1.079888 2.879963 4.054614 4.431515 34 H 5.195538 5.483776 4.174835 2.766743 2.218538 35 H 7.454254 6.919456 6.345262 5.377749 3.813567 36 H 5.973415 4.902866 2.750882 2.174988 2.208851 37 H 9.268136 9.315254 7.001987 5.728585 5.882035 38 H 11.217629 11.003695 8.618399 7.404168 7.350361 39 H 13.432662 13.013996 10.621104 9.482154 9.287526 40 H 12.408053 11.373858 9.223629 8.393295 7.924365 41 H 9.942570 8.981503 6.797469 5.919167 5.502519 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892956 3.180770 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639016 3.742884 4.083298 3.661889 2.647707 22 C 3.118585 4.179316 4.711228 4.633637 3.880059 23 C 4.785109 5.670373 6.419451 6.697108 6.157760 24 C 4.862190 5.630171 6.080315 6.236527 5.774579 25 C 6.107516 6.701739 6.966312 7.141203 6.828493 26 C 7.155382 7.721729 8.096265 8.395814 8.118508 27 C 8.360377 8.825459 9.067462 9.361602 9.174851 28 C 8.658401 9.038548 9.058642 9.245213 9.130776 29 C 7.822695 8.191442 8.070108 8.127921 8.011538 30 C 6.521237 6.991025 6.966202 7.000460 6.782502 31 C 10.017898 10.326361 10.263127 10.451529 10.406367 32 H 5.664170 6.313786 7.002088 6.630682 5.799005 33 H 5.513581 6.103190 5.986514 4.899281 3.914136 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397048 4.403374 3.725543 2.718670 37 H 5.620885 6.455972 7.292202 7.671046 7.171172 38 H 7.190562 7.817554 8.373608 8.754068 8.426599 39 H 9.207559 9.664874 9.977593 10.339014 10.161652 40 H 8.326697 8.617328 8.319334 8.282133 8.232170 41 H 5.995499 6.454643 6.286902 6.171659 5.937258 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331667 7.342576 9.050861 9.478895 10.911786 33 H 5.010785 6.458556 8.787048 8.609338 9.786112 34 H 2.952533 3.073441 4.322291 4.697492 6.032297 35 H 4.929627 5.373526 6.847112 6.424942 7.131695 36 H 1.084757 2.125538 4.475280 3.907786 4.939648 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207021 7.351365 43 H 3.057996 4.073605 6.035687 6.087502 7.361220 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926238 13.247798 13.643866 12.776488 11.402049 33 H 11.074161 12.194510 12.175142 11.023464 9.775723 34 H 6.937814 8.214805 8.683311 7.987278 6.667077 35 H 8.197093 9.055501 8.979498 8.023062 7.045137 36 H 6.270529 7.329564 7.304645 6.205463 4.916326 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631796 9.740116 9.747492 8.640715 7.374726 43 H 8.487221 9.693035 9.916882 8.980100 7.666283 31 32 33 34 35 31 C 0.000000 32 H 15.054558 0.000000 33 H 13.461938 4.166375 0.000000 34 H 10.073626 5.610191 6.085530 0.000000 35 H 10.098334 8.024365 6.979187 4.187780 0.000000 36 H 8.618712 6.901072 4.882454 3.961575 5.184234 37 H 6.628427 9.736954 9.759674 5.032451 7.664702 38 H 4.579120 11.772937 11.295718 6.813373 8.525200 39 H 2.673591 14.052634 13.176760 8.982382 9.940617 40 H 2.673766 13.255376 11.196532 8.610488 8.216776 41 H 4.593569 10.783064 8.885516 6.287946 6.415673 42 H 11.050013 5.198644 2.576485 4.789561 6.248639 43 H 11.272293 4.796760 3.545958 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633892 2.243084 0.000000 39 H 8.333136 4.693645 2.450829 0.000000 40 H 6.514081 6.336646 4.950902 4.297927 0.000000 41 H 4.097633 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476808 8.882125 10.717020 8.887242 43 H 3.194339 6.906356 8.550947 10.577557 9.394350 41 42 43 41 H 0.000000 42 H 6.536291 0.000000 43 H 7.010044 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201948 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3969497728 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000051 -0.000033 0.000022 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2457 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1996 767. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000954 0.000000178 -0.000000524 2 9 0.000000580 0.000001914 -0.000000475 3 9 0.000001191 -0.000000151 0.000000704 4 8 -0.000000406 0.000000048 -0.000000254 5 1 -0.000000411 0.000000070 -0.000000151 6 7 0.000000859 -0.000000160 0.000000393 7 7 0.000000090 -0.000000045 0.000000052 8 7 0.000000305 -0.000000472 0.000000377 9 7 -0.000000169 -0.000000283 -0.000000206 10 7 -0.000000700 -0.000000474 0.000000082 11 6 0.000000340 0.000000036 0.000000172 12 6 0.000000986 -0.000000461 0.000000632 13 6 0.000000281 -0.000000631 0.000000427 14 6 -0.000000077 -0.000000396 0.000000087 15 6 0.000000600 0.000000443 0.000000187 16 6 0.000000343 0.000000896 -0.000000199 17 6 0.000000820 0.000001330 -0.000000172 18 6 0.000001239 0.000001276 0.000000100 19 6 0.000001485 0.000000809 0.000000409 20 6 0.000001334 0.000000226 0.000000358 21 6 0.000000048 -0.000000250 0.000000164 22 6 -0.000000292 -0.000000062 -0.000000107 23 6 -0.000001173 -0.000000036 -0.000000566 24 6 -0.000000764 -0.000000080 -0.000000239 25 6 -0.000000713 -0.000000212 -0.000000216 26 6 -0.000001195 -0.000000147 -0.000000450 27 6 -0.000001131 -0.000000116 -0.000000432 28 6 -0.000000700 -0.000000363 -0.000000122 29 6 -0.000000272 -0.000000544 0.000000154 30 6 -0.000000243 -0.000000357 0.000000081 31 6 -0.000000566 -0.000000651 -0.000000428 32 1 0.000000189 0.000000311 -0.000000040 33 1 0.000001238 -0.000000625 0.000000860 34 1 -0.000000098 0.000000988 -0.000000429 35 1 0.000001540 0.000001576 0.000000107 36 1 0.000000353 -0.000000590 0.000000395 37 1 -0.000001621 0.000000140 -0.000000783 38 1 -0.000001547 0.000000014 -0.000000749 39 1 -0.000001499 -0.000000135 -0.000000684 40 1 0.000000135 -0.000000658 0.000000298 41 1 0.000000096 -0.000000484 0.000000235 42 1 0.000000593 -0.000000860 0.000000609 43 1 -0.000000113 -0.000001013 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001914 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000041 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 60 DE= 1.25D-10 DEPred=-2.52D-11 R=-4.94D+00 Trust test=-4.94D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00181 0.00247 0.00342 0.00954 Eigenvalues --- 0.01231 0.01499 0.01506 0.01541 0.01821 Eigenvalues --- 0.01857 0.01927 0.01960 0.02048 0.02103 Eigenvalues --- 0.02124 0.02170 0.02178 0.02197 0.02210 Eigenvalues --- 0.02220 0.02233 0.02238 0.02248 0.02383 Eigenvalues --- 0.02449 0.02532 0.02593 0.02623 0.02681 Eigenvalues --- 0.02850 0.03642 0.04430 0.05325 0.05604 Eigenvalues --- 0.05707 0.05860 0.06649 0.06681 0.07536 Eigenvalues --- 0.08168 0.08559 0.09146 0.10215 0.12557 Eigenvalues --- 0.13011 0.14681 0.15825 0.15906 0.15972 Eigenvalues --- 0.15989 0.16001 0.16008 0.16015 0.16112 Eigenvalues --- 0.16682 0.17649 0.20096 0.20620 0.21154 Eigenvalues --- 0.22042 0.22583 0.22906 0.22978 0.23973 Eigenvalues --- 0.24248 0.24329 0.24383 0.24534 0.25004 Eigenvalues --- 0.25191 0.25791 0.25987 0.27171 0.27989 Eigenvalues --- 0.29266 0.30168 0.30774 0.31868 0.32464 Eigenvalues --- 0.33359 0.34144 0.34426 0.35015 0.35061 Eigenvalues --- 0.35288 0.35337 0.35399 0.35425 0.35476 Eigenvalues --- 0.35568 0.35587 0.35744 0.35818 0.35945 Eigenvalues --- 0.36049 0.36200 0.36884 0.40450 0.42297 Eigenvalues --- 0.42756 0.43440 0.44466 0.46046 0.46537 Eigenvalues --- 0.46925 0.47909 0.48389 0.49444 0.50144 Eigenvalues --- 0.50990 0.51533 0.52379 0.52971 0.53443 Eigenvalues --- 0.55373 0.56388 0.57028 0.58946 0.61293 Eigenvalues --- 0.64968 0.67852 1.33850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.02117814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33969 0.66031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90189 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00001 3.13998 D5 -0.81322 0.00000 0.00001 -0.00001 -0.00001 -0.81322 D6 1.73369 -0.00000 0.00001 -0.00001 -0.00001 1.73369 D7 2.95470 0.00000 0.00001 -0.00001 -0.00001 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 -0.00000 0.00001 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00001 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87106 0.00000 -0.00001 0.00002 0.00001 -0.87105 D21 -3.02769 0.00000 -0.00001 0.00002 0.00001 -3.02768 D22 1.18539 0.00000 -0.00001 0.00002 0.00001 1.18540 D23 2.25189 0.00000 -0.00001 0.00003 0.00002 2.25191 D24 0.09526 0.00000 -0.00001 0.00003 0.00002 0.09527 D25 -1.97485 0.00000 -0.00001 0.00003 0.00002 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00001 0.00001 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00001 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 0.00000 -0.00001 -0.00000 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00001 -0.00001 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00001 -0.00000 0.00000 0.03128 D54 3.04261 -0.00000 0.00000 -0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00001 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00001 -0.00000 0.00000 1.19205 D58 -2.07981 0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09144 0.00000 -0.00001 0.00003 0.00003 -0.09141 D76 3.02307 0.00000 -0.00001 0.00004 0.00003 3.02310 D77 1.24748 0.00000 -0.00001 0.00003 0.00003 1.24750 D78 -1.92120 0.00000 -0.00001 0.00003 0.00003 -1.92117 D79 -2.68800 0.00000 -0.00000 0.00003 0.00002 -2.68798 D80 0.42651 0.00000 -0.00001 0.00003 0.00003 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00001 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14153 0.00000 0.00003 0.00000 0.00003 -3.14151 D86 0.00005 0.00000 0.00003 0.00000 0.00003 0.00008 D87 -0.00062 0.00000 0.00003 0.00000 0.00003 -0.00059 D88 3.14096 0.00000 0.00003 0.00001 0.00003 3.14099 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14128 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.040232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732441 5.276437 7.318763 2 9 0 -1.124398 7.878732 3.771767 3 9 0 3.833950 9.718395 3.960074 4 8 0 3.139066 5.677520 4.877579 5 1 0 3.376401 5.429723 3.957973 6 7 0 5.319160 7.406056 0.969664 7 7 0 4.495485 6.001705 2.519264 8 7 0 4.997228 7.112989 3.110245 9 7 0 2.016844 7.547582 8.471757 10 7 0 -0.447699 9.373961 15.437937 11 6 0 4.708874 6.227692 1.237358 12 6 0 5.478521 7.936193 2.169397 13 6 0 4.933969 7.260232 4.555038 14 6 0 3.530276 6.987448 5.059165 15 6 0 2.380739 8.044587 4.920328 16 6 0 1.044458 7.520409 4.566186 17 6 0 0.090688 8.348053 4.105449 18 6 0 0.283327 9.778608 4.194139 19 6 0 1.558818 10.217532 4.182711 20 6 0 2.589557 9.395966 4.384077 21 6 0 3.039330 7.615313 6.291259 22 6 0 2.290201 6.928043 7.363105 23 6 0 1.089555 5.482290 8.895302 24 6 0 1.332991 6.743725 9.357239 25 6 0 0.942550 7.293526 10.668601 26 6 0 0.246982 6.522279 11.606567 27 6 0 -0.112710 7.051918 12.832798 28 6 0 0.221302 8.374063 13.142943 29 6 0 0.915902 9.154787 12.215100 30 6 0 1.270468 8.614396 10.990973 31 6 0 -0.148949 8.927359 14.412682 32 1 0 4.414238 5.518376 0.477271 33 1 0 5.925180 8.892188 2.399023 34 1 0 0.837588 6.466785 4.694185 35 1 0 -0.579320 10.398817 4.431507 36 1 0 3.646339 8.420474 6.691201 37 1 0 0.579819 4.667494 9.386900 38 1 0 -0.019676 5.495946 11.383321 39 1 0 -0.651342 6.446361 13.552253 40 1 0 1.174603 10.179428 12.455756 41 1 0 1.808441 9.212773 10.266835 42 1 0 5.278494 8.256941 4.810771 43 1 0 5.595312 6.522896 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744464 5.127330 4.313011 0.981533 0.000000 6 N 7.596769 7.042346 4.061442 4.797129 4.075561 7 N 5.585304 6.055996 4.040711 2.739821 1.910339 8 N 5.634127 6.204699 2.977174 2.938845 2.485782 9 N 2.562885 5.662770 5.326311 4.204120 5.167976 10 N 9.352203 11.781050 12.255305 11.749457 12.726757 11 C 6.837216 6.570862 4.512614 4.002274 3.132728 12 C 6.900971 6.794809 3.014529 4.231891 3.728311 13 C 4.671553 6.140022 2.758005 2.414681 2.476544 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617376 2.337399 3.602746 2.807238 3.190431 17 C 4.738731 1.344633 3.988857 4.125596 4.397080 18 C 5.668576 2.402002 3.558839 5.043933 5.341881 19 C 5.854860 3.583086 2.339856 4.857132 5.126132 20 C 5.130063 4.058372 1.353607 3.791087 4.065929 21 C 2.869506 4.873793 3.238642 2.400725 3.214755 22 C 1.743808 5.045889 4.663673 2.908989 3.875528 23 C 1.714979 6.074137 7.059233 4.514500 5.441475 24 C 2.543202 6.206810 6.650778 4.946317 5.920659 25 C 3.989234 7.223645 7.697046 6.400945 7.377664 26 C 4.705738 8.068750 9.030523 7.372723 8.335942 27 C 6.079597 9.154747 10.070326 8.703363 9.673052 28 C 6.767562 9.480252 9.959093 9.170656 10.148274 29 C 6.299400 8.779578 8.773717 8.418614 9.386709 30 C 4.984026 7.641565 7.564641 7.034948 8.002512 31 C 8.197106 10.736861 11.213663 10.596730 11.574217 32 H 7.352318 6.863051 5.486967 4.584113 3.633214 33 H 7.406522 7.253142 2.737287 4.923389 4.573321 34 H 3.017632 2.587245 4.482194 2.439953 2.839556 35 H 6.318169 2.661426 4.490231 6.026277 6.368976 36 H 3.733873 5.619298 3.029662 3.327213 4.060541 37 H 2.444696 6.689254 8.096383 5.282412 6.154276 38 H 4.431560 8.051945 9.369317 7.234314 8.165385 39 H 6.775511 9.896129 11.083049 9.497804 10.454974 40 H 7.123146 9.273094 8.914107 9.030784 9.980979 41 H 4.918500 7.250318 6.643311 6.581235 7.521417 42 H 5.267630 6.497661 2.224015 3.351869 3.512604 43 H 4.666442 6.967227 3.798648 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630654 6.149583 0.000000 10 N 15.699053 14.237251 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200970 14.602789 13 C 3.608953 2.433214 1.453653 4.892124 12.323462 14 C 4.483231 2.890401 2.442540 3.774918 11.368317 15 C 4.964855 3.796134 3.315161 3.604453 10.972119 16 C 5.587586 4.290214 4.232038 4.024892 11.129113 17 C 6.169070 5.236752 5.156545 4.838954 11.391560 18 C 6.433184 5.900211 5.522791 5.126458 11.274801 19 C 5.689309 5.400395 4.755106 5.072902 11.463762 20 C 4.802988 4.316376 3.554084 4.522571 11.463561 21 C 5.793168 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044702 1.299100 8.870261 23 C 9.187284 7.247346 7.169099 2.303191 7.766230 24 C 9.310190 7.570328 7.251754 1.377650 6.860313 25 C 10.641276 8.983532 8.579147 2.458613 5.385868 26 C 11.817434 10.044892 9.751988 3.743086 4.826393 27 C 13.052378 11.344928 10.983772 4.878459 3.505831 28 C 13.233061 11.694412 11.182791 5.072181 2.591208 29 C 12.202728 10.805766 10.184525 4.219928 3.506298 30 C 10.875598 9.433809 8.845838 2.835775 4.827476 31 C 14.592097 13.098992 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345826 14.520984 34 H 5.902437 4.280980 4.497672 4.102294 11.204100 35 H 7.465456 6.981756 6.606080 5.585090 11.054825 36 H 6.046764 4.896585 4.044461 2.566627 9.704416 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960621 9.809584 4.102905 5.626911 39 H 13.960282 12.182545 11.890597 5.843231 3.488283 40 H 12.521951 11.278985 10.552445 4.848529 3.489133 41 H 10.100830 8.806590 8.111365 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954227 12.123270 43 H 4.151317 2.778064 2.083236 5.078774 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611999 1.516216 0.000000 15 C 4.720762 4.144349 2.695855 1.567882 0.000000 16 C 5.116655 5.057508 3.898219 2.589665 1.478453 17 C 5.835197 5.739920 4.984261 3.819894 2.449582 18 C 6.398205 5.872318 5.301032 4.368240 2.816614 19 C 5.875098 4.962057 4.502876 3.884361 2.437482 20 C 4.942804 3.921972 3.175981 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871059 2.617146 2.687383 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382868 6.024530 4.833312 4.740907 25 C 10.211246 9.655285 7.301246 6.185125 5.972865 26 C 11.292287 10.882478 8.499205 7.339269 7.181652 27 C 12.584961 12.072776 9.697096 8.585154 8.355229 28 C 12.903029 12.175746 9.859105 8.844177 8.507826 29 C 11.977702 11.100388 8.854985 7.920840 7.522764 30 C 10.613765 9.797340 7.528364 6.552865 6.197589 31 C 14.299503 13.511064 11.215548 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195543 5.483791 4.174836 2.766742 2.218538 35 H 7.454252 6.919473 6.345261 5.377748 3.813567 36 H 5.973414 4.902870 2.750881 2.174988 2.208851 37 H 9.268136 9.315258 7.001986 5.728584 5.882035 38 H 11.217629 11.003698 8.618396 7.404166 7.350363 39 H 13.432661 13.014002 10.621110 9.482154 9.287517 40 H 12.408052 11.373874 9.223660 8.393301 7.924329 41 H 9.942569 8.981518 6.797498 5.919174 5.502483 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892958 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647709 22 C 3.118577 4.179307 4.711221 4.633633 3.880059 23 C 4.785103 5.670365 6.419446 6.697107 6.157761 24 C 4.862168 5.630141 6.080289 6.236511 5.774572 25 C 6.107481 6.701691 6.966266 7.141174 6.828479 26 C 7.155361 7.721700 8.096239 8.395799 8.118503 27 C 8.360346 8.825415 9.067420 9.361576 9.174840 28 C 8.658352 9.038475 9.058569 9.245165 9.130752 29 C 7.822633 8.191351 8.070013 8.127855 8.011504 30 C 6.521179 6.990941 6.966117 7.000401 6.782471 31 C 10.017844 10.326281 10.263045 10.451474 10.406340 32 H 5.664166 6.313781 7.002079 6.630668 5.798991 33 H 5.513603 6.103218 5.986542 4.899305 3.914155 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718675 37 H 5.620880 6.455965 7.292199 7.671046 7.171174 38 H 7.190560 7.817552 8.373609 8.754073 8.426604 39 H 9.207536 9.664841 9.977564 10.338997 10.161646 40 H 8.326622 8.617218 8.319215 8.282050 8.232127 41 H 5.995428 6.454541 6.286794 6.171582 5.937217 42 H 4.304574 5.236326 5.258079 4.251395 2.951242 43 H 4.680611 5.870449 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010793 6.458564 8.787054 8.609348 9.786125 34 H 2.952529 3.073431 4.322281 4.697467 6.032260 35 H 4.929624 5.373517 6.847105 6.424910 7.131638 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148526 6.475283 6.207027 7.351377 43 H 3.057995 4.073608 6.035687 6.087514 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643859 12.776480 11.402041 33 H 11.074171 12.194522 12.175158 11.023484 9.775741 34 H 6.937790 8.214771 8.683261 7.987218 6.667020 35 H 8.197060 9.055448 8.979406 8.022943 7.045031 36 H 6.270534 7.329571 7.304656 6.205478 4.916341 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631802 9.740127 9.747512 8.640742 7.374750 43 H 8.487232 9.693054 9.916917 8.980146 7.666324 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073573 5.610192 6.085551 0.000000 35 H 10.098230 8.024356 6.979215 4.187780 0.000000 36 H 8.618724 6.901069 4.882461 3.961572 5.184231 37 H 6.628427 9.736953 9.759680 5.032442 7.664697 38 H 4.579120 11.772935 11.295724 6.813367 8.525201 39 H 2.673591 14.052630 13.176770 8.982356 9.940579 40 H 2.673766 13.255367 11.196556 8.610418 8.216627 41 H 4.593569 10.783056 8.885538 6.287880 6.415540 42 H 11.050035 5.198643 2.576484 4.789560 6.248636 43 H 11.272333 4.796764 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633892 2.243083 0.000000 39 H 8.333140 4.693644 2.450829 0.000000 40 H 6.514100 6.336645 4.950902 4.297927 0.000000 41 H 4.097654 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882123 10.717027 8.887276 43 H 3.194337 6.906356 8.550943 10.577570 9.394406 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010096 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979928263 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000010 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000997 0.000000029 -0.000000536 2 9 0.000000625 0.000001932 -0.000000453 3 9 0.000001499 -0.000000088 0.000000578 4 8 -0.000000507 0.000000030 -0.000000119 5 1 -0.000000370 0.000000045 -0.000000324 6 7 0.000000868 -0.000000151 0.000000615 7 7 0.000000050 -0.000000189 0.000000099 8 7 0.000000545 -0.000000366 0.000000354 9 7 -0.000000337 -0.000000210 0.000000060 10 7 -0.000000592 -0.000000645 -0.000000247 11 6 0.000000325 0.000000072 0.000000089 12 6 0.000000838 -0.000000390 0.000000542 13 6 0.000000231 -0.000000714 0.000000321 14 6 0.000000216 -0.000000105 0.000000077 15 6 0.000000332 0.000000072 0.000000129 16 6 0.000000343 0.000000875 -0.000000199 17 6 0.000000784 0.000001410 -0.000000196 18 6 0.000001300 0.000001239 0.000000112 19 6 0.000001376 0.000000814 0.000000337 20 6 0.000001082 0.000000347 0.000000628 21 6 0.000000140 -0.000000255 0.000000161 22 6 -0.000000479 -0.000000162 -0.000000115 23 6 -0.000001218 0.000000127 -0.000000623 24 6 -0.000000645 -0.000000122 -0.000000306 25 6 -0.000000717 -0.000000223 -0.000000287 26 6 -0.000001193 -0.000000096 -0.000000516 27 6 -0.000001172 -0.000000212 -0.000000500 28 6 -0.000000688 -0.000000389 -0.000000141 29 6 -0.000000227 -0.000000528 0.000000076 30 6 -0.000000209 -0.000000414 0.000000056 31 6 -0.000000717 -0.000000386 0.000000080 32 1 0.000000213 0.000000294 -0.000000028 33 1 0.000001255 -0.000000682 0.000000835 34 1 -0.000000094 0.000000978 -0.000000434 35 1 0.000001557 0.000001564 0.000000090 36 1 0.000000389 -0.000000522 0.000000390 37 1 -0.000001519 0.000000181 -0.000000810 38 1 -0.000001560 0.000000041 -0.000000746 39 1 -0.000001539 -0.000000116 -0.000000656 40 1 0.000000183 -0.000000650 0.000000358 41 1 0.000000142 -0.000000510 0.000000259 42 1 0.000000615 -0.000000875 0.000000639 43 1 -0.000000127 -0.000001052 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 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 0.000000193 RMS 0.000000042 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 61 DE= 1.59D-11 DEPred=-2.04D-11 R=-7.80D-01 Trust test=-7.80D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00041 0.00182 0.00286 0.00363 0.00983 Eigenvalues --- 0.01206 0.01499 0.01516 0.01537 0.01821 Eigenvalues --- 0.01856 0.01919 0.01960 0.02048 0.02104 Eigenvalues --- 0.02124 0.02170 0.02174 0.02205 0.02217 Eigenvalues --- 0.02220 0.02234 0.02242 0.02249 0.02391 Eigenvalues --- 0.02454 0.02533 0.02595 0.02625 0.02674 Eigenvalues --- 0.02858 0.03634 0.04331 0.05298 0.05598 Eigenvalues --- 0.05710 0.05874 0.06652 0.06663 0.07538 Eigenvalues --- 0.08149 0.08556 0.09149 0.10113 0.12480 Eigenvalues --- 0.13039 0.14672 0.15838 0.15911 0.15984 Eigenvalues --- 0.15989 0.16001 0.16011 0.16016 0.16102 Eigenvalues --- 0.16674 0.17634 0.20154 0.20648 0.21184 Eigenvalues --- 0.22043 0.22676 0.22926 0.22990 0.23967 Eigenvalues --- 0.24209 0.24334 0.24365 0.24545 0.25004 Eigenvalues --- 0.25183 0.25804 0.25988 0.27155 0.27947 Eigenvalues --- 0.29219 0.30157 0.30804 0.31822 0.32501 Eigenvalues --- 0.33364 0.34158 0.34414 0.35013 0.35064 Eigenvalues --- 0.35283 0.35336 0.35396 0.35419 0.35476 Eigenvalues --- 0.35576 0.35585 0.35756 0.35817 0.35950 Eigenvalues --- 0.36070 0.36201 0.36893 0.40487 0.42312 Eigenvalues --- 0.42757 0.43974 0.44296 0.46045 0.46441 Eigenvalues --- 0.46920 0.47822 0.48408 0.49318 0.50189 Eigenvalues --- 0.50944 0.51482 0.52448 0.52987 0.53496 Eigenvalues --- 0.55338 0.56390 0.57067 0.58955 0.61307 Eigenvalues --- 0.64974 0.67892 1.34438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.45327003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55820 0.44180 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001637 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00001 -0.00000 -0.00001 -0.87105 D21 -3.02768 -0.00000 -0.00001 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00001 -0.00000 -0.00001 1.18539 D23 2.25191 -0.00000 -0.00001 -0.00000 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00001 -0.00000 -0.00001 0.09526 D25 -1.97483 -0.00000 -0.00001 -0.00000 -0.00001 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00001 0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00001 0.00000 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00001 0.00000 -0.00001 1.24749 D78 -1.92117 -0.00000 -0.00001 0.00000 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00001 0.00000 -0.00001 -2.68799 D80 0.42653 -0.00000 -0.00001 0.00000 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14151 -0.00000 -0.00001 -0.00000 -0.00001 -3.14152 D86 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 D87 -0.00059 -0.00000 -0.00001 0.00000 -0.00001 -0.00061 D88 3.14099 -0.00000 -0.00001 0.00000 -0.00001 3.14098 D89 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14128 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.738010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732423 5.276443 7.318758 2 9 0 -1.124397 7.878717 3.771742 3 9 0 3.833943 9.718400 3.960076 4 8 0 3.139067 5.677523 4.877581 5 1 0 3.376410 5.429722 3.957977 6 7 0 5.319163 7.406058 0.969671 7 7 0 4.495503 6.001701 2.519273 8 7 0 4.997233 7.112993 3.110252 9 7 0 2.016837 7.547585 8.471756 10 7 0 -0.447671 9.373953 15.437952 11 6 0 4.708891 6.227688 1.237367 12 6 0 5.478517 7.936200 2.169403 13 6 0 4.933967 7.260239 4.555044 14 6 0 3.530272 6.987452 5.059166 15 6 0 2.380732 8.044587 4.920323 16 6 0 1.044456 7.520403 4.566174 17 6 0 0.090685 8.348043 4.105430 18 6 0 0.283318 9.778599 4.194119 19 6 0 1.558808 10.217528 4.182698 20 6 0 2.589548 9.395966 4.384073 21 6 0 3.039319 7.615318 6.291257 22 6 0 2.290189 6.928048 7.363102 23 6 0 1.089541 5.482295 8.895299 24 6 0 1.332983 6.743728 9.357238 25 6 0 0.942549 7.293527 10.668602 26 6 0 0.246967 6.522286 11.606563 27 6 0 -0.112718 7.051923 12.832797 28 6 0 0.221316 8.374060 13.142951 29 6 0 0.915928 9.154778 12.215113 30 6 0 1.270487 8.614390 10.990983 31 6 0 -0.148927 8.927353 14.412693 32 1 0 4.414265 5.518366 0.477282 33 1 0 5.925164 8.892201 2.399027 34 1 0 0.837589 6.466779 4.694173 35 1 0 -0.579333 10.398805 4.431480 36 1 0 3.646324 8.420481 6.691199 37 1 0 0.579805 4.667499 9.386896 38 1 0 -0.019708 5.495958 11.383309 39 1 0 -0.651360 6.446369 13.552248 40 1 0 1.174646 10.179414 12.455777 41 1 0 1.808470 9.212763 10.266850 42 1 0 5.278488 8.256949 4.810777 43 1 0 5.595311 6.522906 5.016549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127331 4.313014 0.981533 0.000000 6 N 7.596767 7.042335 4.061444 4.797126 4.075558 7 N 5.585307 6.056001 4.040721 2.739822 1.910340 8 N 5.634129 6.204697 2.977178 2.938844 2.485781 9 N 2.562885 5.662785 5.326309 4.204120 5.167976 10 N 9.352203 11.781092 12.255304 11.749456 12.726757 11 C 6.837217 6.570860 4.512621 4.002272 3.132726 12 C 6.900970 6.794797 3.014527 4.231888 3.728308 13 C 4.671556 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958885 16 C 3.617371 2.337399 3.602746 2.807237 3.190433 17 C 4.738725 1.344633 3.988858 4.125595 4.397082 18 C 5.668570 2.402002 3.558839 5.043932 5.341882 19 C 5.854855 3.583086 2.339856 4.857132 5.126135 20 C 5.130060 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045893 4.663671 2.908990 3.875529 23 C 1.714979 6.074141 7.059231 4.514502 5.441477 24 C 2.543202 6.206825 6.650776 4.946318 5.920660 25 C 3.989234 7.223669 7.697044 6.400945 7.377665 26 C 4.705739 8.068765 9.030520 7.372724 8.335944 27 C 6.079597 9.154769 10.070322 8.703364 9.673053 28 C 6.767562 9.480288 9.959092 9.170656 10.148275 29 C 6.299401 8.779623 8.773717 8.418612 9.386709 30 C 4.984026 7.641605 7.564641 7.034947 8.002512 31 C 8.197106 10.736900 11.213662 10.596729 11.574217 32 H 7.352319 6.863053 5.486976 4.584113 3.633214 33 H 7.406520 7.253124 2.737277 4.923386 4.573318 34 H 3.017627 2.587245 4.482195 2.439952 2.839557 35 H 6.318162 2.661426 4.490231 6.026276 6.368978 36 H 3.733875 5.619299 3.029658 3.327213 4.060541 37 H 2.444696 6.689258 8.096381 5.282414 6.154278 38 H 4.431561 8.051946 9.369313 7.234316 8.165388 39 H 6.775511 9.896145 11.083045 9.497806 10.454976 40 H 7.123146 9.273148 8.914108 9.030783 9.980979 41 H 4.918500 7.250367 6.643313 6.581233 7.521416 42 H 5.267633 6.497660 2.224014 3.351869 3.512603 43 H 4.666447 6.967226 3.798649 2.601369 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630656 6.149582 0.000000 10 N 15.699049 14.237250 13.664959 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200966 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323453 14 C 4.483228 2.890403 2.442540 3.774918 11.368316 15 C 4.964851 3.796140 3.315162 3.604457 10.972128 16 C 5.587579 4.290220 4.232038 4.024902 11.129134 17 C 6.169061 5.236759 5.156544 4.838967 11.391592 18 C 6.433176 5.900218 5.522791 5.126470 11.274833 19 C 5.689304 5.400403 4.755108 5.072909 11.463782 20 C 4.802986 4.316385 3.554087 4.522573 11.463570 21 C 5.793165 4.353400 3.768893 2.409281 9.945548 22 C 7.090779 5.402241 5.044702 1.299100 8.870261 23 C 9.187282 7.247348 7.169100 2.303191 7.766230 24 C 9.310188 7.570330 7.251753 1.377650 6.860313 25 C 10.641273 8.983533 8.579144 2.458612 5.385868 26 C 11.817432 10.044894 9.751987 3.743086 4.826393 27 C 13.052375 11.344930 10.983770 4.878459 3.505831 28 C 13.233058 11.694412 11.182787 5.072181 2.591208 29 C 12.202724 10.805765 10.184519 4.219928 3.506298 30 C 10.875594 9.433809 8.845833 2.835775 4.827476 31 C 14.592094 13.098992 12.550699 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196469 33 H 2.149166 3.226977 2.128962 7.345819 14.520973 34 H 5.902429 4.280984 4.497670 4.102305 11.204122 35 H 7.465448 6.981763 6.606080 5.585103 11.054867 36 H 6.046762 4.896588 4.044461 2.566624 9.704410 37 H 10.040463 8.017296 8.055456 3.346257 7.734448 38 H 11.857314 9.960624 9.809586 4.102905 5.626910 39 H 13.960279 12.182547 11.890596 5.843231 3.488282 40 H 12.521947 11.278984 10.552438 4.848529 3.489132 41 H 10.100826 8.806589 8.111359 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954224 12.123260 43 H 4.151318 2.778060 2.083235 5.078769 12.379488 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611996 1.516216 0.000000 15 C 4.720764 4.144343 2.695856 1.567883 0.000000 16 C 5.116655 5.057499 3.898219 2.589665 1.478453 17 C 5.835197 5.739909 4.984261 3.819894 2.449582 18 C 6.398207 5.872308 5.301032 4.368240 2.816614 19 C 5.875102 4.962050 4.502877 3.884361 2.437483 20 C 4.942809 3.921967 3.175982 2.672388 1.468807 21 C 5.500436 4.800243 2.594265 1.467412 1.580338 22 C 6.623085 6.177080 3.871059 2.617146 2.687383 23 C 8.502895 8.397764 6.064528 4.789423 4.902341 24 C 8.808822 8.382864 6.024528 4.833311 4.740910 25 C 10.211246 9.655280 7.301241 6.185125 5.972870 26 C 11.292288 10.882475 8.499203 7.339269 7.181654 27 C 12.584962 12.072772 9.697093 8.585153 8.355233 28 C 12.903029 12.175740 9.859098 8.844176 8.507834 29 C 11.977702 11.100381 8.854975 7.920838 7.522775 30 C 10.613765 9.797334 7.528355 6.552863 6.197599 31 C 14.299504 13.511057 11.215539 10.236610 9.863242 32 H 1.080588 3.137168 4.464567 4.892169 5.500696 33 H 3.150937 1.079889 2.879962 4.054617 4.431521 34 H 5.195541 5.483783 4.174835 2.766743 2.218538 35 H 7.454253 6.919463 6.345261 5.377748 3.813567 36 H 5.973414 4.902867 2.750881 2.174988 2.208851 37 H 9.268137 9.315256 7.001987 5.728585 5.882035 38 H 11.217630 11.003696 8.618398 7.404167 7.350361 39 H 13.432662 13.013999 10.621108 9.482155 9.287519 40 H 12.408052 11.373866 9.223647 8.393298 7.924342 41 H 9.942569 8.981510 6.797485 5.919171 5.502497 42 H 4.148687 2.668286 1.085139 2.174760 2.907591 43 H 3.892957 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647708 22 C 3.118580 4.179310 4.711224 4.633634 3.880059 23 C 4.785106 5.670368 6.419448 6.697107 6.157760 24 C 4.862177 5.630153 6.080299 6.236517 5.774573 25 C 6.107494 6.701710 6.966283 7.141184 6.828483 26 C 7.155368 7.721710 8.096247 8.395803 8.118503 27 C 8.360357 8.825431 9.067434 9.361584 9.174842 28 C 8.658371 9.038502 9.058596 9.245182 9.130759 29 C 7.822657 8.191387 8.070049 8.127880 8.011515 30 C 6.521202 6.990974 6.966150 7.000423 6.782481 31 C 10.017864 10.326311 10.263075 10.451493 10.406348 32 H 5.664168 6.313784 7.002084 6.630676 5.798999 33 H 5.513590 6.103202 5.986525 4.899290 3.914143 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718673 37 H 5.620882 6.455968 7.292200 7.671045 7.171172 38 H 7.190560 7.817551 8.373607 8.754069 8.426600 39 H 9.207544 9.664852 9.977573 10.339001 10.161646 40 H 8.326651 8.617261 8.319262 8.282081 8.232142 41 H 5.995457 6.454582 6.286837 6.171612 5.937232 42 H 4.304574 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306968 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331666 7.342576 9.050862 9.478894 10.911784 33 H 5.010787 6.458559 8.787051 8.609342 9.786118 34 H 2.952530 3.073435 4.322285 4.697477 6.032275 35 H 4.929626 5.373520 6.847107 6.424922 7.131659 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402382 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207025 7.351372 43 H 3.057996 4.073607 6.035688 6.087510 7.361233 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926236 13.247796 13.643862 12.776484 11.402045 33 H 11.074165 12.194515 12.175149 11.023472 9.775731 34 H 6.937799 8.214784 8.683281 7.987242 6.667043 35 H 8.197072 9.055466 8.979440 8.022989 7.045073 36 H 6.270532 7.329568 7.304651 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631800 9.740123 9.747504 8.640730 7.374740 43 H 8.487229 9.693047 9.916904 8.980128 7.666307 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461946 4.166375 0.000000 34 H 10.073593 5.610193 6.085539 0.000000 35 H 10.098269 8.024361 6.979198 4.187780 0.000000 36 H 8.618719 6.901071 4.882456 3.961573 5.184233 37 H 6.628427 9.736954 9.759677 5.032446 7.664699 38 H 4.579120 11.772937 11.295720 6.813369 8.525198 39 H 2.673591 14.052633 13.176764 8.982365 9.940591 40 H 2.673766 13.255370 11.196543 8.610446 8.216685 41 H 4.593569 10.783060 8.885526 6.287907 6.415594 42 H 11.050026 5.198644 2.576485 4.789560 6.248638 43 H 11.272318 4.796761 3.545954 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633891 2.243084 0.000000 39 H 8.333138 4.693645 2.450829 0.000000 40 H 6.514092 6.336646 4.950902 4.297927 0.000000 41 H 4.097645 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882124 10.717025 8.887262 43 H 3.194338 6.906357 8.550946 10.577566 9.394383 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010075 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976122475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000003 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2282. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3373 2619. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000959 0.000000089 -0.000000510 2 9 0.000000689 0.000001957 -0.000000438 3 9 0.000001224 -0.000000150 0.000000710 4 8 -0.000000447 -0.000000024 -0.000000217 5 1 -0.000000417 0.000000085 -0.000000193 6 7 0.000000906 -0.000000153 0.000000451 7 7 0.000000003 -0.000000023 0.000000083 8 7 0.000000421 -0.000000493 0.000000342 9 7 -0.000000319 -0.000000234 -0.000000039 10 7 -0.000000646 -0.000000600 -0.000000205 11 6 0.000000339 0.000000063 0.000000182 12 6 0.000000926 -0.000000470 0.000000615 13 6 0.000000263 -0.000000663 0.000000359 14 6 0.000000072 -0.000000234 0.000000105 15 6 0.000000566 0.000000386 0.000000093 16 6 0.000000348 0.000000878 -0.000000209 17 6 0.000000598 0.000001334 -0.000000210 18 6 0.000001337 0.000001278 0.000000142 19 6 0.000001631 0.000000705 0.000000452 20 6 0.000001147 0.000000370 0.000000268 21 6 0.000000099 -0.000000242 0.000000171 22 6 -0.000000321 -0.000000152 -0.000000075 23 6 -0.000001166 0.000000057 -0.000000547 24 6 -0.000000729 -0.000000112 -0.000000292 25 6 -0.000000723 -0.000000221 -0.000000241 26 6 -0.000001134 -0.000000116 -0.000000532 27 6 -0.000001179 -0.000000365 -0.000000517 28 6 -0.000000660 -0.000000435 -0.000000265 29 6 -0.000000172 -0.000000422 -0.000000044 30 6 -0.000000254 -0.000000437 0.000000020 31 6 -0.000000738 -0.000000343 0.000000243 32 1 0.000000160 0.000000323 -0.000000046 33 1 0.000001282 -0.000000674 0.000000844 34 1 -0.000000108 0.000000913 -0.000000415 35 1 0.000001503 0.000001594 0.000000101 36 1 0.000000370 -0.000000559 0.000000391 37 1 -0.000001564 0.000000169 -0.000000805 38 1 -0.000001521 0.000000031 -0.000000721 39 1 -0.000001514 -0.000000128 -0.000000630 40 1 0.000000121 -0.000000619 0.000000339 41 1 0.000000094 -0.000000491 0.000000257 42 1 0.000000610 -0.000000851 0.000000632 43 1 -0.000000137 -0.000001023 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 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 0.000000268 RMS 0.000000067 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 62 DE= -8.64D-12 DEPred=-8.74D-12 R= 9.89D-01 Trust test= 9.89D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00046 0.00168 0.00215 0.00399 0.00953 Eigenvalues --- 0.01230 0.01489 0.01507 0.01544 0.01821 Eigenvalues --- 0.01854 0.01917 0.01969 0.02049 0.02104 Eigenvalues --- 0.02124 0.02170 0.02177 0.02200 0.02210 Eigenvalues --- 0.02227 0.02234 0.02240 0.02249 0.02376 Eigenvalues --- 0.02449 0.02531 0.02591 0.02624 0.02686 Eigenvalues --- 0.02840 0.03660 0.04569 0.05319 0.05612 Eigenvalues --- 0.05720 0.05871 0.06669 0.06716 0.07541 Eigenvalues --- 0.08180 0.08575 0.09125 0.10252 0.12550 Eigenvalues --- 0.12966 0.14703 0.15827 0.15907 0.15974 Eigenvalues --- 0.15985 0.16001 0.16009 0.16015 0.16110 Eigenvalues --- 0.16700 0.17672 0.20132 0.20662 0.21152 Eigenvalues --- 0.22044 0.22625 0.22911 0.23035 0.23970 Eigenvalues --- 0.24257 0.24327 0.24386 0.24548 0.25004 Eigenvalues --- 0.25204 0.25791 0.25992 0.27148 0.28008 Eigenvalues --- 0.29291 0.30150 0.30752 0.31863 0.32465 Eigenvalues --- 0.33348 0.34191 0.34424 0.35015 0.35070 Eigenvalues --- 0.35292 0.35333 0.35400 0.35431 0.35476 Eigenvalues --- 0.35571 0.35601 0.35744 0.35819 0.35948 Eigenvalues --- 0.36055 0.36206 0.36909 0.40544 0.42311 Eigenvalues --- 0.42759 0.43795 0.44395 0.46037 0.46474 Eigenvalues --- 0.46926 0.47918 0.48416 0.49421 0.50121 Eigenvalues --- 0.50988 0.51496 0.52396 0.52952 0.53466 Eigenvalues --- 0.55377 0.56413 0.57032 0.58965 0.61268 Eigenvalues --- 0.64975 0.67901 1.33297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.13910060D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32940 0.67060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00001 -0.87104 D21 -3.02768 0.00000 0.00001 0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00001 0.00000 0.00001 1.18540 D23 2.25189 0.00000 0.00001 0.00000 0.00001 2.25191 D24 0.09526 0.00000 0.00001 0.00000 0.00001 0.09527 D25 -1.97484 0.00000 0.00001 0.00000 0.00001 -1.97483 D26 -0.00787 0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 0.00000 0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00001 0.00001 0.00002 -0.09141 D76 3.02309 0.00000 0.00001 0.00001 0.00002 3.02310 D77 1.24749 0.00000 0.00001 0.00001 0.00002 1.24751 D78 -1.92118 0.00000 0.00001 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 0.00001 0.00001 0.00002 -2.68797 D80 0.42652 0.00000 0.00001 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14152 0.00000 0.00001 -0.00000 0.00000 -3.14151 D86 0.00006 0.00000 0.00001 -0.00000 0.00000 0.00007 D87 -0.00061 0.00000 0.00001 -0.00000 0.00000 -0.00060 D88 3.14098 0.00000 0.00001 -0.00000 0.00001 3.14098 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.420240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732451 5.276432 7.318767 2 9 0 -1.124400 7.878732 3.771778 3 9 0 3.833949 9.718394 3.960071 4 8 0 3.139067 5.677519 4.877577 5 1 0 3.376401 5.429723 3.957970 6 7 0 5.319156 7.406059 0.969661 7 7 0 4.495483 6.001707 2.519261 8 7 0 4.997228 7.112990 3.110242 9 7 0 2.016845 7.547581 8.471756 10 7 0 -0.447710 9.373966 15.437931 11 6 0 4.708870 6.227695 1.237355 12 6 0 5.478520 7.936194 2.169394 13 6 0 4.933970 7.260231 4.555035 14 6 0 3.530277 6.987447 5.059164 15 6 0 2.380740 8.044586 4.920330 16 6 0 1.044459 7.520408 4.566191 17 6 0 0.090687 8.348053 4.105457 18 6 0 0.283327 9.778608 4.194148 19 6 0 1.558818 10.217531 4.182716 20 6 0 2.589557 9.395965 4.384080 21 6 0 3.039333 7.615311 6.291259 22 6 0 2.290205 6.928041 7.363105 23 6 0 1.089564 5.482286 8.895305 24 6 0 1.332995 6.743723 9.357240 25 6 0 0.942551 7.293525 10.668600 26 6 0 0.246977 6.522281 11.606563 27 6 0 -0.112718 7.051922 12.832793 28 6 0 0.221298 8.374065 13.142939 29 6 0 0.915903 9.154786 12.215099 30 6 0 1.270473 8.614395 10.990973 31 6 0 -0.148957 8.927363 14.412677 32 1 0 4.414232 5.518380 0.477268 33 1 0 5.925180 8.892189 2.399021 34 1 0 0.837589 6.466784 4.694189 35 1 0 -0.579320 10.398816 4.431518 36 1 0 3.646343 8.420471 6.691201 37 1 0 0.579832 4.667489 9.386905 38 1 0 -0.019684 5.495949 11.383316 39 1 0 -0.651356 6.446366 13.552246 40 1 0 1.174608 10.179427 12.455757 41 1 0 1.808451 9.212769 10.266838 42 1 0 5.278495 8.256940 4.810769 43 1 0 5.595314 6.522895 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952155 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744466 5.127331 4.313010 0.981533 0.000000 6 N 7.596769 7.042350 4.061439 4.797129 4.075560 7 N 5.585304 6.055997 4.040709 2.739820 1.910338 8 N 5.634127 6.204701 2.977173 2.938845 2.485782 9 N 2.562885 5.662762 5.326312 4.204121 5.167976 10 N 9.352204 11.781033 12.255305 11.749458 12.726758 11 C 6.837217 6.570864 4.512610 4.002273 3.132727 12 C 6.900971 6.794813 3.014527 4.231891 3.728311 13 C 4.671551 6.140023 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617380 2.337399 3.602746 2.807238 3.190431 17 C 4.738734 1.344633 3.988857 4.125596 4.397081 18 C 5.668579 2.402002 3.558839 5.043933 5.341881 19 C 5.854863 3.583086 2.339856 4.857131 5.126132 20 C 5.130065 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873792 3.238643 2.400726 3.214755 22 C 1.743808 5.045886 4.663674 2.908990 3.875529 23 C 1.714979 6.074135 7.059235 4.514501 5.441477 24 C 2.543202 6.206804 6.650779 4.946318 5.920660 25 C 3.989234 7.223635 7.697047 6.400946 7.377665 26 C 4.705738 8.068735 9.030523 7.372724 8.335944 27 C 6.079597 9.154731 10.070325 8.703364 9.673053 28 C 6.767562 9.480238 9.959093 9.170657 10.148275 29 C 6.299401 8.779568 8.773718 8.418614 9.386710 30 C 4.984026 7.641557 7.564642 7.034948 8.002512 31 C 8.197106 10.736844 11.213662 10.596731 11.574218 32 H 7.352319 6.863053 5.486963 4.584113 3.633214 33 H 7.406522 7.253146 2.737287 4.923390 4.573321 34 H 3.017636 2.587245 4.482194 2.439953 2.839556 35 H 6.318172 2.661426 4.490231 6.026277 6.368977 36 H 3.733872 5.619297 3.029665 3.327213 4.060541 37 H 2.444696 6.689255 8.096385 5.282413 6.154277 38 H 4.431560 8.051929 9.369316 7.234315 8.165387 39 H 6.775511 9.896110 11.083048 9.497806 10.454976 40 H 7.123146 9.273085 8.914108 9.030785 9.980980 41 H 4.918500 7.250315 6.643313 6.581236 7.521417 42 H 5.267628 6.497662 2.224017 3.351869 3.512604 43 H 4.666439 6.967228 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149584 0.000000 10 N 15.699052 14.237251 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200971 14.602789 13 C 3.608953 2.433214 1.453653 4.892125 12.323464 14 C 4.483231 2.890400 2.442540 3.774919 11.368318 15 C 4.964855 3.796133 3.315162 3.604450 10.972115 16 C 5.587588 4.290215 4.232040 4.024887 11.129105 17 C 6.169072 5.236753 5.156547 4.838947 11.391547 18 C 6.433186 5.900211 5.522793 5.126451 11.274786 19 C 5.689309 5.400394 4.755107 5.072897 11.463752 20 C 4.802988 4.316375 3.554085 4.522568 11.463555 21 C 5.793167 4.353397 3.768892 2.409281 9.945549 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251754 1.377650 6.860313 25 C 10.641276 8.983532 8.579147 2.458612 5.385868 26 C 11.817434 10.044892 9.751989 3.743086 4.826393 27 C 13.052378 11.344929 10.983773 4.878459 3.505831 28 C 13.233061 11.694412 11.182792 5.072181 2.591208 29 C 12.202727 10.805766 10.184525 4.219928 3.506298 30 C 10.875597 9.433808 8.845838 2.835775 4.827477 31 C 14.592097 13.098993 12.550705 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196464 33 H 2.149166 3.226977 2.128962 7.345826 14.520985 34 H 5.902439 4.280980 4.497673 4.102290 11.204093 35 H 7.465458 6.981756 6.606081 5.585081 11.054807 36 H 6.046764 4.896585 4.044461 2.566628 9.704417 37 H 10.040466 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960622 9.809586 4.102905 5.626911 39 H 13.960282 12.182546 11.890599 5.843231 3.488283 40 H 12.521950 11.278985 10.552445 4.848529 3.489133 41 H 10.100829 8.806589 8.111365 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123273 43 H 4.151317 2.778064 2.083235 5.078777 12.379509 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720761 4.144350 2.695856 1.567882 0.000000 16 C 5.116655 5.057510 3.898219 2.589665 1.478453 17 C 5.835198 5.739922 4.984262 3.819894 2.449583 18 C 6.398206 5.872321 5.301033 4.368240 2.816614 19 C 5.875098 4.962059 4.502877 3.884361 2.437482 20 C 4.942803 3.921973 3.175982 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177084 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064527 4.789423 4.902341 24 C 8.808822 8.382868 6.024531 4.833312 4.740905 25 C 10.211245 9.655285 7.301247 6.185126 5.972863 26 C 11.292287 10.882479 8.499207 7.339269 7.181648 27 C 12.584961 12.072777 9.697099 8.585154 8.355225 28 C 12.903028 12.175746 9.859108 8.844177 8.507823 29 C 11.977701 11.100388 8.854986 7.920840 7.522762 30 C 10.613764 9.797340 7.528365 6.552865 6.197587 31 C 14.299503 13.511065 11.215550 10.236612 9.863230 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054623 4.431533 34 H 5.195544 5.483793 4.174836 2.766742 2.218538 35 H 7.454252 6.919475 6.345261 5.377748 3.813567 36 H 5.973413 4.902870 2.750881 2.174989 2.208851 37 H 9.268137 9.315258 7.001985 5.728584 5.882036 38 H 11.217629 11.003699 8.618399 7.404167 7.350359 39 H 13.432661 13.014003 10.621113 9.482155 9.287513 40 H 12.408051 11.373874 9.223660 8.393301 7.924327 41 H 9.942568 8.981517 6.797497 5.919173 5.502483 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742881 4.083295 3.661888 2.647709 22 C 3.118575 4.179305 4.711219 4.633632 3.880059 23 C 4.785103 5.670364 6.419446 6.697107 6.157761 24 C 4.862164 5.630136 6.080283 6.236508 5.774570 25 C 6.107476 6.701683 6.966258 7.141168 6.828476 26 C 7.155353 7.721688 8.096227 8.395791 8.118498 27 C 8.360338 8.825402 9.067406 9.361567 9.174834 28 C 8.658345 9.038464 9.058557 9.245156 9.130747 29 C 7.822628 8.191343 8.070004 8.127849 8.011501 30 C 6.521175 6.990935 6.966110 7.000397 6.782469 31 C 10.017836 10.326268 10.263032 10.451465 10.406335 32 H 5.664166 6.313782 7.002079 6.630668 5.798990 33 H 5.513605 6.103222 5.986545 4.899308 3.914157 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725544 2.718675 37 H 5.620882 6.455967 7.292200 7.671047 7.171175 38 H 7.190551 7.817539 8.373597 8.754064 8.426599 39 H 9.207527 9.664827 9.977548 10.338986 10.161640 40 H 8.326618 8.617211 8.319208 8.282045 8.232124 41 H 5.995427 6.454539 6.286791 6.171580 5.937216 42 H 4.304575 5.236327 5.258080 4.251396 2.951243 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010793 6.458565 8.787055 8.609348 9.786126 34 H 2.952528 3.073429 4.322281 4.697464 6.032256 35 H 4.929623 5.373514 6.847104 6.424903 7.131627 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207028 7.351378 43 H 3.057995 4.073608 6.035687 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643858 12.776479 11.402041 33 H 11.074172 12.194523 12.175159 11.023484 9.775741 34 H 6.937783 8.214764 8.683255 7.987213 6.667017 35 H 8.197046 9.055431 8.979390 8.022931 7.045023 36 H 6.270535 7.329572 7.304657 6.205479 4.916341 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631804 9.740129 9.747514 8.640743 7.374750 43 H 8.487237 9.693059 9.916922 8.980148 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073566 5.610193 6.085553 0.000000 35 H 10.098213 8.024357 6.979218 4.187780 0.000000 36 H 8.618725 6.901069 4.882461 3.961571 5.184230 37 H 6.628427 9.736954 9.759680 5.032443 7.664698 38 H 4.579120 11.772935 11.295725 6.813359 8.525185 39 H 2.673591 14.052629 13.176772 8.982347 9.940560 40 H 2.673766 13.255365 11.196555 8.610414 8.216617 41 H 4.593569 10.783055 8.885538 6.287879 6.415537 42 H 11.050038 5.198643 2.576485 4.789561 6.248637 43 H 11.272338 4.796764 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243083 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514100 6.336645 4.950902 4.297927 0.000000 41 H 4.097654 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882125 10.717030 8.887277 43 H 3.194337 6.906354 8.550949 10.577576 9.394408 41 42 43 41 H 0.000000 42 H 6.536322 0.000000 43 H 7.010096 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981052482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000013 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2652. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2275 1824. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001000 0.000000132 -0.000000524 2 9 0.000000589 0.000001906 -0.000000486 3 9 0.000001382 -0.000000096 0.000000683 4 8 -0.000000482 -0.000000037 -0.000000150 5 1 -0.000000398 0.000000057 -0.000000258 6 7 0.000000852 -0.000000167 0.000000477 7 7 0.000000087 -0.000000146 0.000000084 8 7 0.000000462 -0.000000413 0.000000409 9 7 -0.000000250 -0.000000260 -0.000000032 10 7 -0.000000623 -0.000000594 -0.000000131 11 6 0.000000382 0.000000081 0.000000116 12 6 0.000000844 -0.000000436 0.000000573 13 6 0.000000201 -0.000000712 0.000000370 14 6 0.000000161 -0.000000018 0.000000116 15 6 0.000000372 0.000000158 0.000000075 16 6 0.000000361 0.000000897 -0.000000190 17 6 0.000000835 0.000001448 -0.000000165 18 6 0.000001300 0.000001212 0.000000124 19 6 0.000001500 0.000000774 0.000000403 20 6 0.000001089 0.000000314 0.000000409 21 6 0.000000079 -0.000000271 0.000000182 22 6 -0.000000304 -0.000000143 -0.000000113 23 6 -0.000001198 0.000000043 -0.000000560 24 6 -0.000000727 -0.000000102 -0.000000302 25 6 -0.000000739 -0.000000217 -0.000000248 26 6 -0.000001196 -0.000000098 -0.000000507 27 6 -0.000001170 -0.000000221 -0.000000492 28 6 -0.000000665 -0.000000417 -0.000000187 29 6 -0.000000201 -0.000000513 0.000000082 30 6 -0.000000234 -0.000000413 0.000000058 31 6 -0.000000687 -0.000000432 -0.000000029 32 1 0.000000200 0.000000313 -0.000000028 33 1 0.000001253 -0.000000662 0.000000840 34 1 -0.000000095 0.000000967 -0.000000425 35 1 0.000001540 0.000001583 0.000000082 36 1 0.000000367 -0.000000552 0.000000370 37 1 -0.000001570 0.000000159 -0.000000801 38 1 -0.000001563 0.000000034 -0.000000746 39 1 -0.000001530 -0.000000120 -0.000000661 40 1 0.000000169 -0.000000650 0.000000345 41 1 0.000000126 -0.000000496 0.000000258 42 1 0.000000611 -0.000000858 0.000000631 43 1 -0.000000132 -0.000001032 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000070 RMS 0.000000022 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 63 DE= 3.64D-12 DEPred=-2.42D-11 R=-1.50D-01 Trust test=-1.50D-01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00041 0.00172 0.00279 0.00363 0.00979 Eigenvalues --- 0.01181 0.01501 0.01511 0.01545 0.01821 Eigenvalues --- 0.01858 0.01924 0.01963 0.02045 0.02104 Eigenvalues --- 0.02124 0.02169 0.02173 0.02195 0.02212 Eigenvalues --- 0.02220 0.02234 0.02241 0.02250 0.02393 Eigenvalues --- 0.02459 0.02533 0.02595 0.02625 0.02668 Eigenvalues --- 0.02849 0.03647 0.04390 0.05289 0.05600 Eigenvalues --- 0.05715 0.05870 0.06643 0.06675 0.07543 Eigenvalues --- 0.08110 0.08542 0.09147 0.10040 0.12463 Eigenvalues --- 0.13079 0.14678 0.15834 0.15915 0.15980 Eigenvalues --- 0.15992 0.16002 0.16007 0.16015 0.16095 Eigenvalues --- 0.16667 0.17587 0.20153 0.20658 0.21182 Eigenvalues --- 0.22044 0.22690 0.22931 0.22991 0.23967 Eigenvalues --- 0.24207 0.24337 0.24356 0.24580 0.25006 Eigenvalues --- 0.25183 0.25802 0.26013 0.27153 0.27909 Eigenvalues --- 0.29269 0.30163 0.30837 0.31751 0.32514 Eigenvalues --- 0.33368 0.34190 0.34411 0.35016 0.35070 Eigenvalues --- 0.35277 0.35339 0.35399 0.35426 0.35476 Eigenvalues --- 0.35572 0.35587 0.35754 0.35820 0.35947 Eigenvalues --- 0.36071 0.36212 0.36915 0.40524 0.42298 Eigenvalues --- 0.42758 0.43900 0.44392 0.46042 0.46446 Eigenvalues --- 0.46922 0.47820 0.48410 0.49287 0.50145 Eigenvalues --- 0.50891 0.51572 0.52451 0.52978 0.53438 Eigenvalues --- 0.55334 0.56381 0.57030 0.58991 0.61265 Eigenvalues --- 0.64982 0.67820 1.34539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.10664585D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77539 0.22461 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00000 -0.00000 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00000 -0.00000 -0.00001 -1.97484 D26 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00000 -0.00001 -0.09141 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00000 3.02310 D77 1.24751 -0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68797 -0.00000 -0.00000 -0.00000 -0.00001 -2.68798 D80 0.42654 -0.00000 -0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14151 -0.00000 -0.00000 0.00000 -0.00000 -3.14151 D86 0.00007 -0.00000 -0.00000 0.00000 -0.00000 0.00007 D87 -0.00060 -0.00000 -0.00000 0.00000 -0.00000 -0.00060 D88 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14098 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.574632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732443 5.276435 7.318764 2 9 0 -1.124397 7.878728 3.771765 3 9 0 3.833949 9.718396 3.960078 4 8 0 3.139067 5.677520 4.877579 5 1 0 3.376404 5.429722 3.957973 6 7 0 5.319155 7.406060 0.969664 7 7 0 4.495488 6.001705 2.519265 8 7 0 4.997229 7.112990 3.110245 9 7 0 2.016843 7.547582 8.471757 10 7 0 -0.447700 9.373962 15.437937 11 6 0 4.708874 6.227694 1.237358 12 6 0 5.478517 7.936196 2.169397 13 6 0 4.933970 7.260232 4.555038 14 6 0 3.530276 6.987448 5.059165 15 6 0 2.380738 8.044586 4.920328 16 6 0 1.044459 7.520407 4.566185 17 6 0 0.090688 8.348050 4.105447 18 6 0 0.283326 9.778605 4.194137 19 6 0 1.558816 10.217531 4.182710 20 6 0 2.589555 9.395966 4.384079 21 6 0 3.039329 7.615313 6.291259 22 6 0 2.290201 6.928043 7.363105 23 6 0 1.089557 5.482289 8.895304 24 6 0 1.332992 6.743724 9.357239 25 6 0 0.942551 7.293526 10.668601 26 6 0 0.246975 6.522282 11.606564 27 6 0 -0.112718 7.051922 12.832794 28 6 0 0.221303 8.374064 13.142943 29 6 0 0.915910 9.154784 12.215103 30 6 0 1.270476 8.614394 10.990976 31 6 0 -0.148949 8.927360 14.412681 32 1 0 4.414238 5.518377 0.477272 33 1 0 5.925173 8.892193 2.399022 34 1 0 0.837589 6.466783 4.694184 35 1 0 -0.579323 10.398813 4.431503 36 1 0 3.646338 8.420474 6.691201 37 1 0 0.579824 4.667492 9.386902 38 1 0 -0.019689 5.495951 11.383315 39 1 0 -0.651356 6.446367 13.552248 40 1 0 1.174617 10.179424 12.455762 41 1 0 1.808455 9.212767 10.266841 42 1 0 5.278494 8.256941 4.810772 43 1 0 5.595313 6.522897 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952153 5.291979 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313013 0.981533 0.000000 6 N 7.596768 7.042340 4.061442 4.797128 4.075560 7 N 5.585305 6.055996 4.040714 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662770 5.326308 4.204121 5.167976 10 N 9.352204 11.781053 12.255301 11.749457 12.726758 11 C 6.837216 6.570859 4.512616 4.002273 3.132727 12 C 6.900970 6.794804 3.014528 4.231890 3.728310 13 C 4.671553 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617378 2.337399 3.602746 2.807237 3.190431 17 C 4.738733 1.344633 3.988858 4.125595 4.397080 18 C 5.668577 2.402002 3.558839 5.043932 5.341881 19 C 5.854862 3.583087 2.339856 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045890 4.663671 2.908990 3.875529 23 C 1.714979 6.074139 7.059232 4.514501 5.441476 24 C 2.543202 6.206812 6.650776 4.946318 5.920660 25 C 3.989234 7.223647 7.697043 6.400945 7.377665 26 C 4.705739 8.068747 9.030519 7.372724 8.335943 27 C 6.079597 9.154745 10.070321 8.703364 9.673053 28 C 6.767562 9.480255 9.959089 9.170656 10.148275 29 C 6.299401 8.779586 8.773714 8.418614 9.386709 30 C 4.984026 7.641573 7.564638 7.034948 8.002512 31 C 8.197106 10.736863 11.213658 10.596730 11.574218 32 H 7.352318 6.863048 5.486969 4.584113 3.633214 33 H 7.406521 7.253135 2.737284 4.923388 4.573320 34 H 3.017634 2.587245 4.482195 2.439953 2.839556 35 H 6.318171 2.661426 4.490231 6.026277 6.368976 36 H 3.733873 5.619297 3.029659 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282412 6.154277 38 H 4.431560 8.051937 9.369313 7.234315 8.165387 39 H 6.775511 9.896124 11.083044 9.497806 10.454976 40 H 7.123146 9.273105 8.914104 9.030784 9.980979 41 H 4.918500 7.250331 6.643309 6.581235 7.521417 42 H 5.267629 6.497661 2.224015 3.351869 3.512604 43 H 4.666441 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323462 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796135 3.315162 3.604452 10.972119 16 C 5.587582 4.290215 4.232038 4.024892 11.129114 17 C 6.169064 5.236753 5.156544 4.838955 11.391562 18 C 6.433178 5.900211 5.522790 5.126458 11.274802 19 C 5.689304 5.400396 4.755106 5.072902 11.463762 20 C 4.802985 4.316378 3.554085 4.522569 11.463559 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044893 9.751988 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805765 10.184524 4.219928 3.506298 30 C 10.875595 9.433808 8.845836 2.835775 4.827477 31 C 14.592095 13.098993 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520981 34 H 5.902433 4.280980 4.497671 4.102295 11.204101 35 H 7.465449 6.981756 6.606079 5.585091 11.054828 36 H 6.046763 4.896586 4.044461 2.566627 9.704415 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960623 9.809586 4.102905 5.626911 39 H 13.960280 12.182546 11.890598 5.843231 3.488283 40 H 12.521948 11.278985 10.552443 4.848529 3.489133 41 H 10.100827 8.806589 8.111363 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123270 43 H 4.151317 2.778063 2.083235 5.078775 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567883 0.000000 16 C 5.116653 5.057504 3.898219 2.589665 1.478453 17 C 5.835194 5.739914 4.984261 3.819894 2.449582 18 C 6.398202 5.872313 5.301032 4.368240 2.816614 19 C 5.875096 4.962053 4.502877 3.884361 2.437483 20 C 4.942803 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024530 4.833312 4.740907 25 C 10.211245 9.655283 7.301246 6.185125 5.972865 26 C 11.292287 10.882477 8.499206 7.339269 7.181650 27 C 12.584960 12.072775 9.697097 8.585154 8.355227 28 C 12.903028 12.175744 9.859105 8.844177 8.507826 29 C 11.977700 11.100385 8.854983 7.920840 7.522765 30 C 10.613763 9.797338 7.528362 6.552864 6.197591 31 C 14.299503 13.511062 11.215548 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454248 6.919467 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003698 8.618399 7.404167 7.350360 39 H 13.432661 13.014001 10.621112 9.482155 9.287515 40 H 12.408051 11.373871 9.223657 8.393300 7.924331 41 H 9.942568 8.981514 6.797494 5.919172 5.502486 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633634 3.880059 23 C 4.785104 5.670367 6.419448 6.697108 6.157760 24 C 4.862169 5.630142 6.080290 6.236512 5.774570 25 C 6.107482 6.701693 6.966267 7.141174 6.828477 26 C 7.155359 7.721697 8.096235 8.395796 8.118499 27 C 8.360344 8.825413 9.067417 9.361573 9.174836 28 C 8.658353 9.038477 9.058571 9.245165 9.130750 29 C 7.822637 8.191357 8.070019 8.127859 8.011504 30 C 6.521183 6.990948 6.966123 7.000405 6.782472 31 C 10.017845 10.326282 10.263046 10.451474 10.406338 32 H 5.664164 6.313778 7.002076 6.630667 5.798991 33 H 5.513598 6.103212 5.986535 4.899299 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620883 6.455969 7.292202 7.671048 7.171174 38 H 7.190555 7.817545 8.373603 8.754068 8.426600 39 H 9.207533 9.664837 9.977558 10.338993 10.161642 40 H 8.326628 8.617227 8.319225 8.282056 8.232128 41 H 5.995436 6.454552 6.286806 6.171590 5.937219 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010791 6.458562 8.787053 8.609345 9.786122 34 H 2.952529 3.073431 4.322282 4.697468 6.032262 35 H 4.929625 5.373518 6.847108 6.424912 7.131641 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351377 43 H 3.057996 4.073608 6.035687 6.087515 7.361242 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643858 12.776480 11.402041 33 H 11.074169 12.194520 12.175155 11.023480 9.775737 34 H 6.937788 8.214770 8.683263 7.987221 6.667024 35 H 8.197058 9.055446 8.979409 8.022952 7.045041 36 H 6.270534 7.329571 7.304655 6.205477 4.916339 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631802 9.740127 9.747511 8.640739 7.374748 43 H 8.487235 9.693056 9.916917 8.980143 7.666321 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073574 5.610191 6.085547 0.000000 35 H 10.098233 8.024353 6.979208 4.187780 0.000000 36 H 8.618724 6.901069 4.882459 3.961572 5.184232 37 H 6.628427 9.736953 9.759678 5.032445 7.664701 38 H 4.579120 11.772935 11.295723 6.813363 8.525194 39 H 2.673591 14.052630 13.176768 8.982353 9.940574 40 H 2.673766 13.255366 11.196551 8.610423 8.216640 41 H 4.593569 10.783056 8.885533 6.287887 6.415556 42 H 11.050035 5.198644 2.576485 4.789561 6.248638 43 H 11.272333 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633892 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514098 6.336646 4.950902 4.297927 0.000000 41 H 4.097651 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882125 10.717028 8.887273 43 H 3.194339 6.906355 8.550948 10.577573 9.394402 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010091 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980056153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3307 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000950 0.000000102 -0.000000497 2 9 0.000000515 0.000001906 -0.000000479 3 9 0.000001443 -0.000000101 0.000000563 4 8 -0.000000473 -0.000000027 -0.000000159 5 1 -0.000000394 0.000000070 -0.000000265 6 7 0.000000877 -0.000000206 0.000000548 7 7 -0.000000032 -0.000000128 0.000000067 8 7 0.000000477 -0.000000378 0.000000407 9 7 -0.000000314 -0.000000234 -0.000000060 10 7 -0.000000658 -0.000000562 -0.000000123 11 6 0.000000362 0.000000098 0.000000047 12 6 0.000000926 -0.000000438 0.000000553 13 6 0.000000241 -0.000000708 0.000000393 14 6 0.000000074 -0.000000054 0.000000090 15 6 0.000000410 0.000000080 0.000000105 16 6 0.000000337 0.000000928 -0.000000231 17 6 0.000000980 0.000001346 -0.000000105 18 6 0.000001290 0.000001323 0.000000121 19 6 0.000001375 0.000000790 0.000000384 20 6 0.000001116 0.000000281 0.000000526 21 6 0.000000088 -0.000000226 0.000000127 22 6 -0.000000347 -0.000000131 -0.000000098 23 6 -0.000001171 0.000000041 -0.000000551 24 6 -0.000000717 -0.000000114 -0.000000285 25 6 -0.000000717 -0.000000236 -0.000000240 26 6 -0.000001160 -0.000000112 -0.000000511 27 6 -0.000001180 -0.000000295 -0.000000502 28 6 -0.000000665 -0.000000409 -0.000000227 29 6 -0.000000190 -0.000000467 0.000000024 30 6 -0.000000240 -0.000000411 0.000000046 31 6 -0.000000692 -0.000000436 0.000000041 32 1 0.000000182 0.000000317 -0.000000015 33 1 0.000001269 -0.000000687 0.000000850 34 1 -0.000000088 0.000001009 -0.000000431 35 1 0.000001554 0.000001560 0.000000117 36 1 0.000000385 -0.000000562 0.000000395 37 1 -0.000001569 0.000000168 -0.000000800 38 1 -0.000001551 0.000000035 -0.000000738 39 1 -0.000001528 -0.000000121 -0.000000652 40 1 0.000000146 -0.000000634 0.000000341 41 1 0.000000113 -0.000000493 0.000000260 42 1 0.000000613 -0.000000864 0.000000624 43 1 -0.000000134 -0.000001022 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000046 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 64 DE= 1.68D-11 DEPred=-2.57D-12 R=-6.54D+00 Trust test=-6.54D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00048 0.00163 0.00222 0.00382 0.00962 Eigenvalues --- 0.01229 0.01501 0.01512 0.01540 0.01821 Eigenvalues --- 0.01854 0.01915 0.01970 0.02049 0.02103 Eigenvalues --- 0.02124 0.02170 0.02175 0.02207 0.02210 Eigenvalues --- 0.02227 0.02235 0.02238 0.02249 0.02383 Eigenvalues --- 0.02441 0.02533 0.02590 0.02624 0.02695 Eigenvalues --- 0.02859 0.03661 0.04495 0.05321 0.05625 Eigenvalues --- 0.05720 0.05876 0.06683 0.06714 0.07542 Eigenvalues --- 0.08187 0.08539 0.09114 0.10223 0.12507 Eigenvalues --- 0.12953 0.14731 0.15837 0.15915 0.15965 Eigenvalues --- 0.15989 0.16001 0.16007 0.16015 0.16104 Eigenvalues --- 0.16728 0.17669 0.20183 0.20677 0.21175 Eigenvalues --- 0.22048 0.22688 0.22921 0.23072 0.23968 Eigenvalues --- 0.24250 0.24335 0.24369 0.24554 0.25005 Eigenvalues --- 0.25202 0.25799 0.25989 0.27133 0.27994 Eigenvalues --- 0.29271 0.30142 0.30728 0.31859 0.32546 Eigenvalues --- 0.33356 0.34216 0.34417 0.35015 0.35066 Eigenvalues --- 0.35292 0.35330 0.35397 0.35434 0.35475 Eigenvalues --- 0.35573 0.35599 0.35741 0.35822 0.35951 Eigenvalues --- 0.36064 0.36211 0.36921 0.40555 0.42309 Eigenvalues --- 0.42759 0.43936 0.44384 0.46038 0.46442 Eigenvalues --- 0.46928 0.47933 0.48431 0.49392 0.50056 Eigenvalues --- 0.51007 0.51379 0.52436 0.53032 0.53481 Eigenvalues --- 0.55257 0.56393 0.57089 0.58950 0.61277 Eigenvalues --- 0.64988 0.67991 1.31461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-4.60843522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45943 0.54057 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 -0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 0.00000 0.00001 0.00001 0.09528 D25 -1.97484 0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 0.00000 0.00001 0.00001 1.19206 D58 -2.07980 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00001 2.76663 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00001 0.00001 -0.09140 D76 3.02310 0.00000 0.00000 0.00001 0.00001 3.02311 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92117 0.00000 0.00000 0.00001 0.00001 -1.92116 D79 -2.68798 0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14151 -0.00000 0.00000 -0.00001 -0.00001 -3.14153 D86 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D87 -0.00060 0.00000 0.00000 -0.00001 -0.00001 -0.00061 D88 3.14098 0.00000 0.00000 -0.00001 -0.00001 3.14097 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.173139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732468 5.276427 7.318772 2 9 0 -1.124404 7.878735 3.771802 3 9 0 3.833945 9.718392 3.960063 4 8 0 3.139070 5.677518 4.877575 5 1 0 3.376401 5.429723 3.957967 6 7 0 5.319153 7.406059 0.969655 7 7 0 4.495477 6.001709 2.519256 8 7 0 4.997226 7.112990 3.110237 9 7 0 2.016850 7.547580 8.471756 10 7 0 -0.447730 9.373973 15.437920 11 6 0 4.708863 6.227696 1.237349 12 6 0 5.478520 7.936193 2.169388 13 6 0 4.933972 7.260231 4.555030 14 6 0 3.530280 6.987446 5.059162 15 6 0 2.380743 8.044585 4.920332 16 6 0 1.044460 7.520408 4.566199 17 6 0 0.090685 8.348054 4.105474 18 6 0 0.283325 9.778609 4.194168 19 6 0 1.558817 10.217531 4.182728 20 6 0 2.589557 9.395965 4.384082 21 6 0 3.039340 7.615310 6.291260 22 6 0 2.290214 6.928038 7.363107 23 6 0 1.089579 5.482281 8.895309 24 6 0 1.333002 6.743721 9.357240 25 6 0 0.942553 7.293525 10.668598 26 6 0 0.246970 6.522284 11.606557 27 6 0 -0.112731 7.051926 12.832784 28 6 0 0.221289 8.374069 13.142933 29 6 0 0.915904 9.154786 12.215096 30 6 0 1.270478 8.614393 10.990973 31 6 0 -0.148972 8.927368 14.412668 32 1 0 4.414222 5.518383 0.477263 33 1 0 5.925184 8.892186 2.399014 34 1 0 0.837591 6.466784 4.694196 35 1 0 -0.579319 10.398817 4.431547 36 1 0 3.646351 8.420469 6.691200 37 1 0 0.579851 4.667482 9.386910 38 1 0 -0.019696 5.495953 11.383308 39 1 0 -0.651375 6.446373 13.552235 40 1 0 1.174611 10.179426 12.455756 41 1 0 1.808463 9.212765 10.266841 42 1 0 5.278497 8.256940 4.810763 43 1 0 5.595317 6.522896 5.016528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952158 5.291976 0.000000 4 O 2.845846 4.923952 4.201588 0.000000 5 H 3.744465 5.127335 4.313008 0.981533 0.000000 6 N 7.596770 7.042363 4.061437 4.797130 4.075561 7 N 5.585302 6.056002 4.040704 2.739819 1.910338 8 N 5.634126 6.204707 2.977171 2.938845 2.485782 9 N 2.562885 5.662747 5.326315 4.204122 5.167976 10 N 9.352204 11.780999 12.255308 11.749459 12.726759 11 C 6.837217 6.570874 4.512605 4.002273 3.132727 12 C 6.900972 6.794824 3.014528 4.231893 3.728312 13 C 4.671549 6.140025 2.758007 2.414682 2.476544 14 C 3.356419 4.910985 2.959443 1.379104 1.913847 15 C 3.719606 3.692246 2.415688 2.485939 2.958882 16 C 3.617383 2.337399 3.602745 2.807239 3.190432 17 C 4.738737 1.344633 3.988856 4.125597 4.397083 18 C 5.668581 2.402003 3.558839 5.043934 5.341883 19 C 5.854864 3.583085 2.339857 4.857131 5.126132 20 C 5.130068 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873789 3.238647 2.400726 3.214755 22 C 1.743808 5.045881 4.663678 2.908990 3.875529 23 C 1.714979 6.074128 7.059238 4.514501 5.441476 24 C 2.543202 6.206788 6.650783 4.946318 5.920660 25 C 3.989234 7.223613 7.697050 6.400946 7.377665 26 C 4.705738 8.068706 9.030525 7.372725 8.335944 27 C 6.079597 9.154698 10.070327 8.703365 9.673053 28 C 6.767562 9.480208 9.959096 9.170658 10.148275 29 C 6.299401 8.779544 8.773722 8.418615 9.386710 30 C 4.984026 7.641537 7.564647 7.034949 8.002513 31 C 8.197106 10.736812 11.213666 10.596732 11.574218 32 H 7.352319 6.863063 5.486957 4.584113 3.633213 33 H 7.406523 7.253159 2.737292 4.923391 4.573322 34 H 3.017641 2.587246 4.482193 2.439954 2.839557 35 H 6.318173 2.661427 4.490231 6.026277 6.368978 36 H 3.733871 5.619294 3.029671 3.327213 4.060542 37 H 2.444696 6.689250 8.096388 5.282412 6.154277 38 H 4.431560 8.051898 9.369318 7.234316 8.165387 39 H 6.775511 9.896074 11.083049 9.497807 10.454976 40 H 7.123146 9.273063 8.914113 9.030786 9.980980 41 H 4.918500 7.250302 6.643319 6.581236 7.521418 42 H 5.267626 6.497662 2.224019 3.351869 3.512604 43 H 4.666435 6.967230 3.798651 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630653 6.149585 0.000000 10 N 15.699054 14.237252 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200973 14.602793 13 C 3.608953 2.433214 1.453653 4.892127 12.323470 14 C 4.483232 2.890399 2.442540 3.774919 11.368319 15 C 4.964859 3.796131 3.315162 3.604447 10.972109 16 C 5.587595 4.290215 4.232042 4.024879 11.129090 17 C 6.169084 5.236756 5.156552 4.838935 11.391520 18 C 6.433198 5.900214 5.522797 5.126437 11.274756 19 C 5.689318 5.400395 4.755110 5.072887 11.463732 20 C 4.802992 4.316373 3.554086 4.522565 11.463548 21 C 5.793169 4.353396 3.768893 2.409281 9.945549 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247345 7.169099 2.303191 7.766230 24 C 9.310192 7.570327 7.251755 1.377650 6.860313 25 C 10.641278 8.983532 8.579149 2.458612 5.385868 26 C 11.817436 10.044892 9.751991 3.743086 4.826393 27 C 13.052380 11.344929 10.983776 4.878459 3.505831 28 C 13.233063 11.694413 11.182794 5.072181 2.591208 29 C 12.202729 10.805766 10.184527 4.219928 3.506298 30 C 10.875599 9.433808 8.845839 2.835775 4.827477 31 C 14.592099 13.098993 12.550708 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345830 14.520992 34 H 5.902444 4.280980 4.497675 4.102284 11.204080 35 H 7.465472 6.981760 6.606086 5.585063 11.054766 36 H 6.046766 4.896584 4.044461 2.566630 9.704420 37 H 10.040467 8.017292 8.055455 3.346257 7.734448 38 H 11.857317 9.960622 9.809588 4.102905 5.626911 39 H 13.960284 12.182547 11.890602 5.843231 3.488283 40 H 12.521953 11.278985 10.552447 4.848529 3.489133 41 H 10.100832 8.806589 8.111366 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123279 43 H 4.151316 2.778066 2.083236 5.078780 12.379518 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720762 4.144354 2.695855 1.567882 0.000000 16 C 5.116659 5.057517 3.898220 2.589665 1.478454 17 C 5.835206 5.739933 4.984264 3.819894 2.449583 18 C 6.398214 5.872332 5.301034 4.368240 2.816614 19 C 5.875102 4.962068 4.502877 3.884360 2.437481 20 C 4.942803 3.921978 3.175982 2.672388 1.468807 21 C 5.500435 4.800249 2.594264 1.467412 1.580338 22 C 6.623084 6.177085 3.871060 2.617146 2.687381 23 C 8.502894 8.397768 6.064527 4.789422 4.902341 24 C 8.808822 8.382871 6.024532 4.833312 4.740903 25 C 10.211246 9.655288 7.301250 6.185126 5.972859 26 C 11.292287 10.882482 8.499211 7.339270 7.181643 27 C 12.584961 12.072781 9.697104 8.585155 8.355219 28 C 12.903029 12.175750 9.859112 8.844178 8.507817 29 C 11.977701 11.100391 8.854989 7.920841 7.522758 30 C 10.613764 9.797343 7.528367 6.552865 6.197584 31 C 14.299503 13.511069 11.215555 10.236613 9.863224 32 H 1.080588 3.137168 4.464567 4.892167 5.500691 33 H 3.150937 1.079889 2.879962 4.054625 4.431538 34 H 5.195546 5.483798 4.174837 2.766743 2.218538 35 H 7.454261 6.919486 6.345261 5.377746 3.813566 36 H 5.973414 4.902872 2.750880 2.174989 2.208852 37 H 9.268136 9.315259 7.001984 5.728583 5.882036 38 H 11.217629 11.003702 8.618403 7.404167 7.350352 39 H 13.432661 13.014007 10.621119 9.482156 9.287506 40 H 12.408052 11.373877 9.223663 8.393302 7.924324 41 H 9.942569 8.981520 6.797498 5.919174 5.502481 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892959 3.180763 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742879 4.083292 3.661886 2.647709 22 C 3.118573 4.179300 4.711213 4.633628 3.880059 23 C 4.785101 5.670358 6.419440 6.697103 6.157761 24 C 4.862157 5.630123 6.080270 6.236499 5.774567 25 C 6.107465 6.701665 6.966238 7.141155 6.828471 26 C 7.155340 7.721665 8.096202 8.395775 8.118492 27 C 8.360323 8.825377 9.067379 9.361549 9.174827 28 C 8.658331 9.038440 9.058531 9.245139 9.130741 29 C 7.822618 8.191324 8.069982 8.127835 8.011496 30 C 6.521166 6.990919 6.966092 7.000385 6.782465 31 C 10.017822 10.326243 10.263003 10.451446 10.406328 32 H 5.664168 6.313789 7.002086 6.630671 5.798989 33 H 5.513613 6.103234 5.986559 4.899320 3.914165 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397043 4.403369 3.725542 2.718676 37 H 5.620881 6.455963 7.292195 7.671044 7.171175 38 H 7.190536 7.817515 8.373571 8.754047 8.426592 39 H 9.207510 9.664799 9.977519 10.338967 10.161632 40 H 8.326609 8.617194 8.319187 8.282032 8.232120 41 H 5.995422 6.454528 6.286779 6.171572 5.937215 42 H 4.304574 5.236327 5.258079 4.251395 2.951242 43 H 4.680612 5.870451 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911780 33 H 5.010796 6.458567 8.787057 8.609352 9.786130 34 H 2.952528 3.073427 4.322279 4.697458 6.032247 35 H 4.929618 5.373506 6.847095 6.424885 7.131601 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475282 6.207029 7.351381 43 H 3.057994 4.073608 6.035686 6.087518 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247791 13.643857 12.776478 11.402040 33 H 11.074177 12.194528 12.175165 11.023489 9.775746 34 H 6.937770 8.214751 8.683244 7.987205 6.667010 35 H 8.197014 9.055394 8.979355 8.022901 7.044997 36 H 6.270537 7.329575 7.304660 6.205481 4.916343 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740134 9.747519 8.640746 7.374753 43 H 8.487244 9.693067 9.916929 8.980153 7.666329 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461964 4.166375 0.000000 34 H 10.073553 5.610194 6.085559 0.000000 35 H 10.098175 8.024366 6.979232 4.187780 0.000000 36 H 8.618728 6.901069 4.882464 3.961571 5.184224 37 H 6.628427 9.736953 9.759682 5.032443 7.664691 38 H 4.579120 11.772933 11.295730 6.813345 8.525153 39 H 2.673591 14.052628 13.176777 8.982332 9.940520 40 H 2.673766 13.255365 11.196561 8.610407 8.216588 41 H 4.593569 10.783055 8.885542 6.287876 6.415518 42 H 11.050043 5.198643 2.576484 4.789561 6.248635 43 H 11.272346 4.796766 3.545945 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243083 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514102 6.336645 4.950902 4.297927 0.000000 41 H 4.097655 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476804 8.882130 10.717036 8.887280 43 H 3.194336 6.906353 8.550957 10.577586 9.394412 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010096 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201969 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983276298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2007 753. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000999 0.000000122 -0.000000532 2 9 0.000000714 0.000001945 -0.000000456 3 9 0.000001161 -0.000000173 0.000000767 4 8 -0.000000494 -0.000000069 -0.000000188 5 1 -0.000000407 0.000000092 -0.000000197 6 7 0.000000849 -0.000000151 0.000000475 7 7 0.000000124 -0.000000120 0.000000072 8 7 0.000000429 -0.000000481 0.000000340 9 7 -0.000000252 -0.000000228 -0.000000005 10 7 -0.000000646 -0.000000553 -0.000000031 11 6 0.000000361 0.000000059 0.000000173 12 6 0.000000854 -0.000000390 0.000000614 13 6 0.000000242 -0.000000686 0.000000346 14 6 0.000000208 -0.000000107 0.000000100 15 6 0.000000465 0.000000359 0.000000068 16 6 0.000000396 0.000000832 -0.000000167 17 6 0.000000491 0.000001454 -0.000000250 18 6 0.000001265 0.000001149 0.000000082 19 6 0.000001711 0.000000755 0.000000426 20 6 0.000001255 0.000000399 0.000000353 21 6 0.000000106 -0.000000283 0.000000240 22 6 -0.000000367 -0.000000159 -0.000000128 23 6 -0.000001216 0.000000048 -0.000000568 24 6 -0.000000702 -0.000000129 -0.000000317 25 6 -0.000000728 -0.000000217 -0.000000254 26 6 -0.000001210 -0.000000121 -0.000000469 27 6 -0.000001148 -0.000000179 -0.000000477 28 6 -0.000000677 -0.000000386 -0.000000145 29 6 -0.000000240 -0.000000543 0.000000119 30 6 -0.000000233 -0.000000366 0.000000073 31 6 -0.000000632 -0.000000518 -0.000000225 32 1 0.000000196 0.000000295 -0.000000047 33 1 0.000001256 -0.000000651 0.000000835 34 1 -0.000000110 0.000000894 -0.000000411 35 1 0.000001497 0.000001608 0.000000081 36 1 0.000000366 -0.000000549 0.000000360 37 1 -0.000001564 0.000000170 -0.000000811 38 1 -0.000001555 0.000000033 -0.000000746 39 1 -0.000001516 -0.000000125 -0.000000668 40 1 0.000000164 -0.000000655 0.000000331 41 1 0.000000116 -0.000000494 0.000000252 42 1 0.000000615 -0.000000856 0.000000630 43 1 -0.000000149 -0.000001026 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 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 0.000000200 RMS 0.000000034 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 65 DE= -3.18D-12 DEPred=-1.17D-11 R= 2.71D-01 Trust test= 2.71D-01 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00045 0.00176 0.00265 0.00352 0.00969 Eigenvalues --- 0.01217 0.01506 0.01516 0.01537 0.01821 Eigenvalues --- 0.01857 0.01925 0.01964 0.02049 0.02103 Eigenvalues --- 0.02123 0.02170 0.02175 0.02196 0.02211 Eigenvalues --- 0.02220 0.02234 0.02239 0.02249 0.02388 Eigenvalues --- 0.02456 0.02532 0.02594 0.02626 0.02672 Eigenvalues --- 0.02855 0.03651 0.04401 0.05316 0.05610 Eigenvalues --- 0.05725 0.05866 0.06656 0.06691 0.07542 Eigenvalues --- 0.08151 0.08515 0.09141 0.10145 0.12522 Eigenvalues --- 0.13067 0.14658 0.15837 0.15921 0.15983 Eigenvalues --- 0.15986 0.16002 0.16006 0.16015 0.16102 Eigenvalues --- 0.16724 0.17597 0.20153 0.20702 0.21172 Eigenvalues --- 0.22050 0.22714 0.22928 0.23035 0.23974 Eigenvalues --- 0.24267 0.24349 0.24371 0.24610 0.25010 Eigenvalues --- 0.25196 0.25808 0.26009 0.27221 0.27991 Eigenvalues --- 0.29343 0.30167 0.30890 0.31812 0.32453 Eigenvalues --- 0.33369 0.34209 0.34427 0.35017 0.35074 Eigenvalues --- 0.35281 0.35338 0.35401 0.35435 0.35476 Eigenvalues --- 0.35565 0.35598 0.35749 0.35823 0.35953 Eigenvalues --- 0.36073 0.36219 0.36908 0.40515 0.42299 Eigenvalues --- 0.42759 0.43749 0.44551 0.46042 0.46544 Eigenvalues --- 0.46928 0.47917 0.48437 0.49417 0.50160 Eigenvalues --- 0.50932 0.51674 0.52460 0.52894 0.53446 Eigenvalues --- 0.55391 0.56441 0.57082 0.59020 0.61256 Eigenvalues --- 0.64988 0.67785 1.34452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.64489582D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83726 0.16274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81323 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 -0.00000 -0.00000 -0.00001 -0.00001 2.25190 D24 0.09528 -0.00000 -0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32127 D52 -0.80589 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03129 -0.00000 -0.00000 -0.00001 -0.00001 0.03128 D54 3.04262 0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52023 -0.00000 -0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00001 0.49109 D57 1.19206 -0.00000 -0.00000 -0.00001 -0.00001 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07980 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 -0.00000 0.00000 0.00000 0.00001 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00000 -0.00001 -0.00001 -0.09141 D76 3.02311 -0.00000 -0.00000 -0.00001 -0.00001 3.02310 D77 1.24751 -0.00000 -0.00000 -0.00001 -0.00001 1.24750 D78 -1.92116 -0.00000 -0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68797 -0.00000 -0.00000 -0.00001 -0.00001 -2.68798 D80 0.42654 -0.00000 -0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14153 0.00000 0.00000 0.00002 0.00002 -3.14151 D86 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D87 -0.00061 0.00000 0.00000 0.00002 0.00002 -0.00059 D88 3.14097 -0.00000 0.00000 0.00002 0.00002 3.14099 D89 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00018 0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.839123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732441 5.276435 7.318763 2 9 0 -1.124396 7.878734 3.771765 3 9 0 3.833953 9.718396 3.960080 4 8 0 3.139065 5.677520 4.877578 5 1 0 3.376402 5.429722 3.957972 6 7 0 5.319153 7.406059 0.969664 7 7 0 4.495489 6.001703 2.519265 8 7 0 4.997229 7.112988 3.110245 9 7 0 2.016843 7.547582 8.471756 10 7 0 -0.447702 9.373962 15.437936 11 6 0 4.708873 6.227692 1.237358 12 6 0 5.478515 7.936195 2.169397 13 6 0 4.933970 7.260230 4.555038 14 6 0 3.530276 6.987447 5.059165 15 6 0 2.380739 8.044587 4.920328 16 6 0 1.044459 7.520410 4.566185 17 6 0 0.090689 8.348054 4.105447 18 6 0 0.283329 9.778609 4.194137 19 6 0 1.558821 10.217533 4.182711 20 6 0 2.589558 9.395967 4.384080 21 6 0 3.039330 7.615312 6.291259 22 6 0 2.290200 6.928042 7.363105 23 6 0 1.089556 5.482289 8.895303 24 6 0 1.332991 6.743724 9.357239 25 6 0 0.942550 7.293525 10.668601 26 6 0 0.246984 6.522279 11.606568 27 6 0 -0.112709 7.051918 12.832798 28 6 0 0.221302 8.374064 13.142942 29 6 0 0.915900 9.154787 12.215099 30 6 0 1.270467 8.614396 10.990972 31 6 0 -0.148950 8.927360 14.412681 32 1 0 4.414238 5.518376 0.477272 33 1 0 5.925170 8.892192 2.399022 34 1 0 0.837588 6.466786 4.694184 35 1 0 -0.579318 10.398818 4.431502 36 1 0 3.646339 8.420473 6.691201 37 1 0 0.579821 4.667492 9.386901 38 1 0 -0.019673 5.495944 11.383322 39 1 0 -0.651340 6.446360 13.552255 40 1 0 1.174601 10.179429 12.455755 41 1 0 1.808440 9.212772 10.266834 42 1 0 5.278496 8.256938 4.810773 43 1 0 5.595312 6.522893 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127331 4.313013 0.981533 0.000000 6 N 7.596767 7.042337 4.061441 4.797127 4.075559 7 N 5.585305 6.055998 4.040716 2.739821 1.910339 8 N 5.634127 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662770 5.326307 4.204121 5.167976 10 N 9.352204 11.781051 12.255300 11.749457 12.726758 11 C 6.837216 6.570859 4.512617 4.002272 3.132726 12 C 6.900969 6.794801 3.014526 4.231889 3.728309 13 C 4.671553 6.140022 2.758005 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958884 16 C 3.617378 2.337399 3.602746 2.807237 3.190432 17 C 4.738734 1.344633 3.988858 4.125595 4.397081 18 C 5.668579 2.402002 3.558839 5.043932 5.341881 19 C 5.854862 3.583087 2.339856 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045890 4.663670 2.908990 3.875529 23 C 1.714979 6.074140 7.059231 4.514501 5.441476 24 C 2.543203 6.206813 6.650775 4.946318 5.920660 25 C 3.989234 7.223648 7.697042 6.400945 7.377665 26 C 4.705739 8.068754 9.030520 7.372724 8.335943 27 C 6.079597 9.154751 10.070321 8.703363 9.673053 28 C 6.767562 9.480254 9.959088 9.170656 10.148275 29 C 6.299401 8.779579 8.773712 8.418614 9.386709 30 C 4.984027 7.641566 7.564636 7.034948 8.002512 31 C 8.197106 10.736862 11.213658 10.596730 11.574218 32 H 7.352318 6.863049 5.486971 4.584112 3.633213 33 H 7.406519 7.253131 2.737280 4.923387 4.573319 34 H 3.017634 2.587245 4.482195 2.439953 2.839557 35 H 6.318173 2.661425 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029658 3.327213 4.060541 37 H 2.444696 6.689259 8.096381 5.282412 6.154277 38 H 4.431560 8.051951 9.369315 7.234314 8.165386 39 H 6.775511 9.896134 11.083045 9.497805 10.454976 40 H 7.123146 9.273094 8.914101 9.030785 9.980980 41 H 4.918501 7.250318 6.643306 6.581235 7.521417 42 H 5.267629 6.497662 2.224015 3.351869 3.512603 43 H 4.666441 6.967227 3.798649 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149583 0.000000 10 N 15.699049 14.237252 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964851 3.796136 3.315162 3.604452 10.972119 16 C 5.587580 4.290217 4.232038 4.024892 11.129113 17 C 6.169062 5.236755 5.156544 4.838955 11.391561 18 C 6.433175 5.900213 5.522790 5.126459 11.274802 19 C 5.689302 5.400398 4.755106 5.072902 11.463762 20 C 4.802984 4.316380 3.554085 4.522569 11.463558 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169099 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044893 9.751988 3.743086 4.826393 27 C 13.052375 11.344929 10.983771 4.878459 3.505831 28 C 13.233058 11.694413 11.182790 5.072181 2.591208 29 C 12.202725 10.805766 10.184525 4.219928 3.506298 30 C 10.875595 9.433809 8.845837 2.835775 4.827477 31 C 14.592094 13.098993 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345822 14.520980 34 H 5.902432 4.280982 4.497672 4.102294 11.204100 35 H 7.465446 6.981758 6.606079 5.585092 11.054829 36 H 6.046762 4.896586 4.044461 2.566627 9.704415 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960622 9.809584 4.102905 5.626911 39 H 13.960279 12.182546 11.890597 5.843231 3.488283 40 H 12.521948 11.278986 10.552445 4.848529 3.489133 41 H 10.100827 8.806590 8.111365 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123270 43 H 4.151318 2.778062 2.083235 5.078776 12.379505 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144344 2.695856 1.567883 0.000000 16 C 5.116653 5.057502 3.898219 2.589665 1.478453 17 C 5.835194 5.739912 4.984261 3.819894 2.449582 18 C 6.398202 5.872310 5.301032 4.368240 2.816614 19 C 5.875097 4.962050 4.502877 3.884361 2.437483 20 C 4.942804 3.921967 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580339 22 C 6.623083 6.177081 3.871060 2.617146 2.687382 23 C 8.502893 8.397764 6.064527 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833311 4.740907 25 C 10.211245 9.655282 7.301246 6.185125 5.972865 26 C 11.292287 10.882476 8.499205 7.339269 7.181653 27 C 12.584960 12.072774 9.697096 8.585154 8.355229 28 C 12.903028 12.175743 9.859106 8.844177 8.507826 29 C 11.977700 11.100385 8.854985 7.920840 7.522763 30 C 10.613763 9.797337 7.528364 6.552865 6.197589 31 C 14.299502 13.511061 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431525 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454248 6.919464 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001985 5.728584 5.882036 38 H 11.217628 11.003696 8.618396 7.404166 7.350364 39 H 13.432660 13.014000 10.621110 9.482155 9.287518 40 H 12.408051 11.373871 9.223660 8.393300 7.924328 41 H 9.942568 8.981514 6.797498 5.919173 5.502482 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633634 3.880058 23 C 4.785105 5.670368 6.419449 6.697109 6.157761 24 C 4.862169 5.630143 6.080291 6.236512 5.774571 25 C 6.107482 6.701693 6.966268 7.141175 6.828477 26 C 7.155363 7.721703 8.096242 8.395801 8.118502 27 C 8.360348 8.825418 9.067423 9.361578 9.174838 28 C 8.658353 9.038477 9.058571 9.245165 9.130750 29 C 7.822633 8.191352 8.070014 8.127855 8.011501 30 C 6.521179 6.990942 6.966118 7.000401 6.782469 31 C 10.017845 10.326282 10.263047 10.451474 10.406338 32 H 5.664165 6.313779 7.002077 6.630668 5.798992 33 H 5.513595 6.103208 5.986530 4.899294 3.914147 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620883 6.455970 7.292203 7.671049 7.171174 38 H 7.190563 7.817556 8.373614 8.754076 8.426604 39 H 9.207538 9.664845 9.977567 10.338999 10.161645 40 H 8.326622 8.617218 8.319216 8.282049 8.232124 41 H 5.995428 6.454541 6.286795 6.171581 5.937214 42 H 4.304575 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010789 6.458561 8.787051 8.609344 9.786121 34 H 2.952529 3.073431 4.322283 4.697468 6.032261 35 H 4.929626 5.373519 6.847110 6.424914 7.131643 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351377 43 H 3.057996 4.073608 6.035687 6.087514 7.361242 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643858 12.776480 11.402041 33 H 11.074167 12.194518 12.175154 11.023479 9.775737 34 H 6.937791 8.214773 8.683262 7.987218 6.667020 35 H 8.197066 9.055453 8.979410 8.022946 7.045035 36 H 6.270533 7.329570 7.304656 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631801 9.740126 9.747511 8.640742 7.374750 43 H 8.487232 9.693054 9.916918 8.980147 7.666324 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073573 5.610191 6.085545 0.000000 35 H 10.098234 8.024354 6.979203 4.187780 0.000000 36 H 8.618724 6.901069 4.882458 3.961572 5.184232 37 H 6.628427 9.736953 9.759677 5.032445 7.664703 38 H 4.579120 11.772935 11.295721 6.813370 8.525208 39 H 2.673591 14.052630 13.176766 8.982358 9.940585 40 H 2.673766 13.255366 11.196551 8.610417 8.216629 41 H 4.593569 10.783055 8.885534 6.287880 6.415543 42 H 11.050035 5.198644 2.576485 4.789561 6.248639 43 H 11.272334 4.796763 3.545952 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633891 2.243084 0.000000 39 H 8.333140 4.693645 2.450829 0.000000 40 H 6.514100 6.336646 4.950902 4.297927 0.000000 41 H 4.097654 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882122 10.717026 8.887276 43 H 3.194339 6.906354 8.550942 10.577569 9.394407 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010097 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980187690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000026 0.000018 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2513. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1031 316. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000977 0.000000097 -0.000000475 2 9 0.000000603 0.000001907 -0.000000465 3 9 0.000001461 -0.000000087 0.000000608 4 8 -0.000000441 0.000000005 -0.000000167 5 1 -0.000000401 0.000000048 -0.000000257 6 7 0.000000874 -0.000000196 0.000000504 7 7 0.000000007 -0.000000096 0.000000061 8 7 0.000000432 -0.000000407 0.000000369 9 7 -0.000000302 -0.000000235 -0.000000042 10 7 -0.000000674 -0.000000539 -0.000000048 11 6 0.000000365 0.000000071 0.000000087 12 6 0.000000937 -0.000000450 0.000000592 13 6 0.000000197 -0.000000696 0.000000437 14 6 0.000000026 -0.000000104 0.000000111 15 6 0.000000565 0.000000124 0.000000184 16 6 0.000000247 0.000000923 -0.000000267 17 6 0.000000910 0.000001472 -0.000000164 18 6 0.000001402 0.000001315 0.000000150 19 6 0.000001224 0.000000654 0.000000417 20 6 0.000001061 0.000000373 0.000000409 21 6 0.000000095 -0.000000236 0.000000084 22 6 -0.000000290 -0.000000115 -0.000000116 23 6 -0.000001140 0.000000051 -0.000000523 24 6 -0.000000762 -0.000000152 -0.000000318 25 6 -0.000000715 -0.000000236 -0.000000262 26 6 -0.000001204 -0.000000115 -0.000000484 27 6 -0.000001166 -0.000000109 -0.000000464 28 6 -0.000000712 -0.000000353 -0.000000078 29 6 -0.000000243 -0.000000566 0.000000172 30 6 -0.000000217 -0.000000390 0.000000076 31 6 -0.000000586 -0.000000577 -0.000000310 32 1 0.000000184 0.000000322 -0.000000024 33 1 0.000001258 -0.000000677 0.000000846 34 1 -0.000000089 0.000000957 -0.000000424 35 1 0.000001587 0.000001540 0.000000109 36 1 0.000000372 -0.000000564 0.000000398 37 1 -0.000001579 0.000000168 -0.000000805 38 1 -0.000001586 0.000000031 -0.000000766 39 1 -0.000001549 -0.000000117 -0.000000697 40 1 0.000000180 -0.000000664 0.000000325 41 1 0.000000148 -0.000000500 0.000000257 42 1 0.000000615 -0.000000854 0.000000620 43 1 -0.000000117 -0.000001022 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000048 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 66 DE= -2.96D-11 DEPred=-6.84D-12 R= 4.32D+00 Trust test= 4.32D+00 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00178 0.00257 0.00369 0.00977 Eigenvalues --- 0.01241 0.01499 0.01529 0.01542 0.01821 Eigenvalues --- 0.01854 0.01914 0.01969 0.02051 0.02104 Eigenvalues --- 0.02124 0.02170 0.02172 0.02202 0.02214 Eigenvalues --- 0.02222 0.02234 0.02242 0.02251 0.02395 Eigenvalues --- 0.02449 0.02534 0.02591 0.02628 0.02708 Eigenvalues --- 0.02891 0.03662 0.04341 0.05337 0.05633 Eigenvalues --- 0.05726 0.05879 0.06686 0.06697 0.07542 Eigenvalues --- 0.08181 0.08534 0.09151 0.10269 0.12535 Eigenvalues --- 0.13024 0.14698 0.15844 0.15917 0.15975 Eigenvalues --- 0.15991 0.16001 0.16007 0.16015 0.16102 Eigenvalues --- 0.16757 0.17658 0.20195 0.20711 0.21198 Eigenvalues --- 0.22051 0.22721 0.22932 0.23087 0.23973 Eigenvalues --- 0.24261 0.24339 0.24367 0.24569 0.25007 Eigenvalues --- 0.25203 0.25835 0.26002 0.27212 0.28005 Eigenvalues --- 0.29322 0.30147 0.30812 0.31864 0.32519 Eigenvalues --- 0.33364 0.34208 0.34423 0.35018 0.35067 Eigenvalues --- 0.35297 0.35336 0.35401 0.35439 0.35475 Eigenvalues --- 0.35577 0.35601 0.35754 0.35826 0.35952 Eigenvalues --- 0.36073 0.36221 0.36910 0.40482 0.42316 Eigenvalues --- 0.42760 0.44086 0.44418 0.46054 0.46513 Eigenvalues --- 0.46929 0.47941 0.48446 0.49381 0.50118 Eigenvalues --- 0.51029 0.51475 0.52490 0.52946 0.53515 Eigenvalues --- 0.55256 0.56396 0.57119 0.59000 0.61298 Eigenvalues --- 0.64994 0.67928 1.32799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.82377209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08933 0.91067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002151 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11364 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00000 0.01007 D20 -0.87105 0.00000 0.00001 -0.00001 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00001 -0.00000 -3.02768 D22 1.18540 0.00000 0.00001 -0.00001 -0.00000 1.18539 D23 2.25190 0.00000 0.00001 -0.00002 -0.00001 2.25189 D24 0.09527 0.00000 0.00001 -0.00002 -0.00001 0.09526 D25 -1.97484 0.00000 0.00001 -0.00002 -0.00001 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00001 -0.00000 2.45040 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67370 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00001 0.00001 0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00001 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00001 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00001 0.00001 0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00001 0.00000 -0.80588 D53 0.03128 0.00000 0.00001 -0.00001 -0.00000 0.03127 D54 3.04261 0.00000 0.00001 -0.00001 -0.00000 3.04261 D55 -2.52024 0.00000 0.00001 -0.00001 -0.00000 -2.52025 D56 0.49109 0.00000 0.00000 -0.00001 -0.00000 0.49109 D57 1.19205 0.00000 0.00001 -0.00002 -0.00001 1.19204 D58 -2.07980 0.00000 0.00001 -0.00001 -0.00000 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 0.00000 2.69570 D73 2.76664 0.00000 -0.00000 0.00001 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 0.00000 0.00001 -0.00002 -0.00001 -0.09142 D76 3.02310 0.00000 0.00001 -0.00002 -0.00001 3.02309 D77 1.24750 -0.00000 0.00001 -0.00002 -0.00001 1.24750 D78 -1.92117 0.00000 0.00001 -0.00002 -0.00001 -1.92118 D79 -2.68798 -0.00000 0.00001 -0.00002 -0.00001 -2.68799 D80 0.42653 0.00000 0.00001 -0.00002 -0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14151 -0.00000 -0.00002 -0.00001 -0.00003 -3.14153 D86 0.00008 -0.00000 -0.00002 -0.00001 -0.00003 0.00005 D87 -0.00059 -0.00000 -0.00002 -0.00001 -0.00003 -0.00062 D88 3.14099 -0.00000 -0.00002 -0.00001 -0.00003 3.14096 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.056811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732434 5.276440 7.318762 2 9 0 -1.124396 7.878711 3.771743 3 9 0 3.833943 9.718401 3.960082 4 8 0 3.139070 5.677522 4.877583 5 1 0 3.376411 5.429723 3.957978 6 7 0 5.319154 7.406064 0.969669 7 7 0 4.495501 6.001703 2.519272 8 7 0 4.997232 7.112995 3.110251 9 7 0 2.016838 7.547585 8.471757 10 7 0 -0.447678 9.373955 15.437949 11 6 0 4.708884 6.227692 1.237365 12 6 0 5.478512 7.936204 2.169400 13 6 0 4.933969 7.260239 4.555043 14 6 0 3.530275 6.987452 5.059167 15 6 0 2.380732 8.044586 4.920324 16 6 0 1.044457 7.520400 4.566177 17 6 0 0.090685 8.348038 4.105430 18 6 0 0.283317 9.778594 4.194115 19 6 0 1.558807 10.217526 4.182696 20 6 0 2.589547 9.395965 4.384074 21 6 0 3.039322 7.615318 6.291258 22 6 0 2.290194 6.928047 7.363104 23 6 0 1.089550 5.482293 8.895303 24 6 0 1.332987 6.743728 9.357239 25 6 0 0.942550 7.293527 10.668603 26 6 0 0.246955 6.522291 11.606557 27 6 0 -0.112732 7.051928 12.832790 28 6 0 0.221313 8.374061 13.142950 29 6 0 0.915939 9.154775 12.215118 30 6 0 1.270499 8.614387 10.990989 31 6 0 -0.148932 8.927355 14.412691 32 1 0 4.414255 5.518372 0.477280 33 1 0 5.925159 8.892205 2.399024 34 1 0 0.837591 6.466776 4.694178 35 1 0 -0.579335 10.398799 4.431472 36 1 0 3.646326 8.420482 6.691199 37 1 0 0.579819 4.667495 9.386902 38 1 0 -0.019730 5.495967 11.383299 39 1 0 -0.651385 6.446378 13.552237 40 1 0 1.174665 10.179408 12.455786 41 1 0 1.808493 9.212755 10.266860 42 1 0 5.278490 8.256949 4.810776 43 1 0 5.595313 6.522906 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952149 5.291980 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744466 5.127328 4.313015 0.981533 0.000000 6 N 7.596766 7.042326 4.061444 4.797126 4.075558 7 N 5.585306 6.055995 4.040722 2.739822 1.910340 8 N 5.634129 6.204693 2.977179 2.938845 2.485781 9 N 2.562885 5.662784 5.326304 4.204120 5.167976 10 N 9.352203 11.781089 12.255298 11.749456 12.726757 11 C 6.837216 6.570851 4.512622 4.002272 3.132726 12 C 6.900968 6.794792 3.014527 4.231888 3.728308 13 C 4.671555 6.140020 2.758005 2.414681 2.476542 14 C 3.356421 4.910984 2.959440 1.379104 1.913847 15 C 3.719600 3.692246 2.415686 2.485939 2.958884 16 C 3.617374 2.337399 3.602747 2.807236 3.190431 17 C 4.738730 1.344633 3.988859 4.125594 4.397079 18 C 5.668576 2.402002 3.558839 5.043931 5.341879 19 C 5.854860 3.583087 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791087 4.065931 21 C 2.869506 4.873795 3.238636 2.400725 3.214755 22 C 1.743808 5.045895 4.663667 2.908989 3.875529 23 C 1.714979 6.074145 7.059228 4.514501 5.441476 24 C 2.543202 6.206826 6.650772 4.946317 5.920660 25 C 3.989234 7.223668 7.697039 6.400944 7.377664 26 C 4.705739 8.068754 9.030514 7.372724 8.335944 27 C 6.079597 9.154759 10.070316 8.703363 9.673053 28 C 6.767562 9.480286 9.959086 9.170655 10.148274 29 C 6.299401 8.779629 8.773713 8.418612 9.386708 30 C 4.984026 7.641613 7.564637 7.034946 8.002511 31 C 8.197106 10.736897 11.213656 10.596729 11.574217 32 H 7.352318 6.863042 5.486977 4.584113 3.633214 33 H 7.406518 7.253120 2.737277 4.923386 4.573318 34 H 3.017629 2.587245 4.482196 2.439952 2.839556 35 H 6.318171 2.661425 4.490231 6.026277 6.368976 36 H 3.733874 5.619299 3.029652 3.327213 4.060541 37 H 2.444696 6.689265 8.096378 5.282412 6.154277 38 H 4.431560 8.051928 9.369305 7.234316 8.165387 39 H 6.775511 9.896129 11.083038 9.497806 10.454976 40 H 7.123146 9.273160 8.914105 9.030782 9.980978 41 H 4.918500 7.250384 6.643311 6.581233 7.521416 42 H 5.267631 6.497661 2.224014 3.351869 3.512603 43 H 4.666444 6.967225 3.798648 2.601367 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630655 6.149582 0.000000 10 N 15.699047 14.237251 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602782 13 C 3.608953 2.433214 1.453653 4.892123 12.323456 14 C 4.483227 2.890403 2.442540 3.774918 11.368316 15 C 4.964848 3.796138 3.315162 3.604455 10.972126 16 C 5.587574 4.290217 4.232036 4.024900 11.129131 17 C 6.169052 5.236753 5.156541 4.838967 11.391590 18 C 6.433165 5.900211 5.522787 5.126471 11.274834 19 C 5.689295 5.400399 4.755104 5.072910 11.463783 20 C 4.802981 4.316382 3.554086 4.522572 11.463567 21 C 5.793163 4.353399 3.768892 2.409281 9.945548 22 C 7.090777 5.402240 5.044702 1.299100 8.870261 23 C 9.187280 7.247348 7.169100 2.303191 7.766230 24 C 9.310186 7.570330 7.251753 1.377650 6.860313 25 C 10.641272 8.983533 8.579145 2.458612 5.385868 26 C 11.817430 10.044894 9.751989 3.743086 4.826393 27 C 13.052373 11.344930 10.983771 4.878459 3.505831 28 C 13.233056 11.694412 11.182787 5.072181 2.591208 29 C 12.202723 10.805765 10.184519 4.219928 3.506298 30 C 10.875593 9.433808 8.845832 2.835775 4.827477 31 C 14.592092 13.098993 12.550700 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345819 14.520974 34 H 5.902427 4.280983 4.497670 4.102301 11.204116 35 H 7.465436 6.981756 6.606076 5.585108 11.054871 36 H 6.046761 4.896587 4.044461 2.566625 9.704412 37 H 10.040462 8.017295 8.055455 3.346257 7.734448 38 H 11.857312 9.960625 9.809588 4.102905 5.626910 39 H 13.960278 12.182548 11.890598 5.843231 3.488282 40 H 12.521946 11.278984 10.552438 4.848529 3.489133 41 H 10.100825 8.806588 8.111357 2.457356 5.644152 42 H 3.934434 3.309108 2.068701 4.954225 12.123263 43 H 4.151319 2.778060 2.083235 5.078772 12.379493 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611995 1.516216 0.000000 15 C 4.720761 4.144341 2.695857 1.567883 0.000000 16 C 5.116650 5.057496 3.898219 2.589665 1.478453 17 C 5.835188 5.739903 4.984260 3.819894 2.449582 18 C 6.398196 5.872301 5.301032 4.368240 2.816614 19 C 5.875094 4.962044 4.502877 3.884362 2.437483 20 C 4.942804 3.921963 3.175983 2.672388 1.468807 21 C 5.500434 4.800242 2.594265 1.467412 1.580338 22 C 6.623083 6.177079 3.871060 2.617146 2.687383 23 C 8.502893 8.397763 6.064528 4.789423 4.902341 24 C 8.808821 8.382864 6.024529 4.833311 4.740909 25 C 10.211245 9.655280 7.301243 6.185125 5.972869 26 C 11.292286 10.882475 8.499207 7.339269 7.181650 27 C 12.584960 12.072772 9.697096 8.585154 8.355229 28 C 12.903028 12.175740 9.859100 8.844176 8.507832 29 C 11.977700 11.100380 8.854975 7.920838 7.522776 30 C 10.613763 9.797332 7.528355 6.552863 6.197601 31 C 14.299502 13.511057 11.215542 10.236611 9.863240 32 H 1.080588 3.137168 4.464566 4.892168 5.500693 33 H 3.150937 1.079889 2.879963 4.054617 4.431520 34 H 5.195539 5.483782 4.174836 2.766743 2.218538 35 H 7.454242 6.919455 6.345262 5.377749 3.813568 36 H 5.973413 4.902866 2.750882 2.174988 2.208851 37 H 9.268136 9.315255 7.001986 5.728584 5.882036 38 H 11.217628 11.003697 8.618403 7.404168 7.350355 39 H 13.432660 13.013999 10.621113 9.482155 9.287514 40 H 12.408051 11.373864 9.223646 8.393298 7.924345 41 H 9.942568 8.981508 6.797483 5.919170 5.502502 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892957 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083299 3.661891 2.647707 22 C 3.118580 4.179312 4.711227 4.633637 3.880058 23 C 4.785107 5.670371 6.419453 6.697111 6.157760 24 C 4.862175 5.630154 6.080302 6.236519 5.774572 25 C 6.107492 6.701709 6.966285 7.141186 6.828481 26 C 7.155361 7.721702 8.096242 8.395799 8.118498 27 C 8.360350 8.825424 9.067429 9.361580 9.174837 28 C 8.658368 9.038501 9.058598 9.245183 9.130757 29 C 7.822659 8.191393 8.070059 8.127886 8.011516 30 C 6.521205 6.990982 6.966161 7.000431 6.782483 31 C 10.017861 10.326309 10.263076 10.451494 10.406346 32 H 5.664163 6.313774 7.002072 6.630667 5.798994 33 H 5.513588 6.103198 5.986520 4.899285 3.914141 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403376 3.725546 2.718672 37 H 5.620885 6.455974 7.292207 7.671051 7.171173 38 H 7.190548 7.817537 8.373595 8.754061 8.426593 39 H 9.207534 9.664841 9.977563 10.338994 10.161640 40 H 8.326657 8.617272 8.319276 8.282092 8.232145 41 H 5.995466 6.454597 6.286857 6.171626 5.937238 42 H 4.304576 5.236328 5.258082 4.251399 2.951245 43 H 4.680611 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010787 6.458558 8.787050 8.609341 9.786117 34 H 2.952529 3.073433 4.322284 4.697473 6.032270 35 H 4.929630 5.373526 6.847116 6.424928 7.131665 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207026 7.351374 43 H 3.057997 4.073608 6.035687 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074166 12.194516 12.175149 11.023472 9.775730 34 H 6.937789 8.214774 8.683275 7.987241 6.667043 35 H 8.197068 9.055463 8.979445 8.023003 7.045089 36 H 6.270534 7.329570 7.304653 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631803 9.740126 9.747506 8.640731 7.374740 43 H 8.487236 9.693054 9.916909 8.980129 7.666307 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461947 4.166375 0.000000 34 H 10.073588 5.610190 6.085539 0.000000 35 H 10.098273 8.024348 6.979192 4.187780 0.000000 36 H 8.618720 6.901069 4.882455 3.961572 5.184237 37 H 6.628427 9.736953 9.759675 5.032446 7.664709 38 H 4.579120 11.772934 11.295721 6.813355 8.525187 39 H 2.673591 14.052630 13.176765 8.982353 9.940582 40 H 2.673766 13.255369 11.196542 8.610448 8.216706 41 H 4.593569 10.783059 8.885524 6.287912 6.415620 42 H 11.050029 5.198644 2.576485 4.789562 6.248641 43 H 11.272323 4.796762 3.545955 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514091 6.336646 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882129 10.717029 8.887261 43 H 3.194340 6.906355 8.550956 10.577575 9.394382 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010071 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977371202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000014 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3291 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2225 2132. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001005 0.000000096 -0.000000477 2 9 0.000000640 0.000001936 -0.000000465 3 9 0.000001270 -0.000000141 0.000000681 4 8 -0.000000399 -0.000000029 -0.000000276 5 1 -0.000000416 0.000000066 -0.000000165 6 7 0.000000897 -0.000000121 0.000000438 7 7 0.000000039 -0.000000070 0.000000064 8 7 0.000000384 -0.000000443 0.000000362 9 7 -0.000000233 -0.000000236 -0.000000057 10 7 -0.000000670 -0.000000515 -0.000000002 11 6 0.000000358 0.000000013 0.000000181 12 6 0.000000923 -0.000000455 0.000000595 13 6 0.000000269 -0.000000639 0.000000395 14 6 -0.000000098 -0.000000264 0.000000115 15 6 0.000000604 0.000000383 0.000000105 16 6 0.000000322 0.000000926 -0.000000198 17 6 0.000000747 0.000001205 -0.000000185 18 6 0.000001378 0.000001403 0.000000103 19 6 0.000001490 0.000000694 0.000000433 20 6 0.000001169 0.000000309 0.000000351 21 6 0.000000114 -0.000000187 0.000000152 22 6 -0.000000308 -0.000000128 -0.000000102 23 6 -0.000001132 0.000000043 -0.000000568 24 6 -0.000000778 -0.000000146 -0.000000291 25 6 -0.000000712 -0.000000220 -0.000000247 26 6 -0.000001179 -0.000000130 -0.000000508 27 6 -0.000001158 -0.000000149 -0.000000425 28 6 -0.000000690 -0.000000379 -0.000000130 29 6 -0.000000235 -0.000000506 0.000000138 30 6 -0.000000247 -0.000000412 0.000000051 31 6 -0.000000618 -0.000000580 -0.000000269 32 1 0.000000187 0.000000318 -0.000000031 33 1 0.000001238 -0.000000670 0.000000860 34 1 -0.000000092 0.000000965 -0.000000436 35 1 0.000001507 0.000001580 0.000000115 36 1 0.000000363 -0.000000568 0.000000414 37 1 -0.000001594 0.000000173 -0.000000801 38 1 -0.000001559 0.000000023 -0.000000753 39 1 -0.000001514 -0.000000125 -0.000000680 40 1 0.000000148 -0.000000658 0.000000315 41 1 0.000000114 -0.000000487 0.000000238 42 1 0.000000601 -0.000000854 0.000000621 43 1 -0.000000124 -0.000001020 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 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 0.000000099 RMS 0.000000022 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 67 DE= 1.82D-12 DEPred=-1.06D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00186 0.00235 0.00340 0.00950 Eigenvalues --- 0.01254 0.01505 0.01513 0.01543 0.01821 Eigenvalues --- 0.01856 0.01923 0.01965 0.02051 0.02102 Eigenvalues --- 0.02123 0.02170 0.02176 0.02194 0.02210 Eigenvalues --- 0.02221 0.02233 0.02238 0.02249 0.02383 Eigenvalues --- 0.02454 0.02532 0.02594 0.02628 0.02678 Eigenvalues --- 0.02848 0.03671 0.04401 0.05353 0.05631 Eigenvalues --- 0.05733 0.05871 0.06678 0.06707 0.07541 Eigenvalues --- 0.08164 0.08553 0.09147 0.10335 0.12627 Eigenvalues --- 0.13031 0.14633 0.15833 0.15915 0.15970 Eigenvalues --- 0.15989 0.16001 0.16007 0.16016 0.16112 Eigenvalues --- 0.16763 0.17647 0.20131 0.20715 0.21171 Eigenvalues --- 0.22049 0.22659 0.22916 0.23057 0.23972 Eigenvalues --- 0.24289 0.24349 0.24392 0.24573 0.25008 Eigenvalues --- 0.25213 0.25842 0.26011 0.27221 0.28054 Eigenvalues --- 0.29382 0.30151 0.30817 0.31909 0.32468 Eigenvalues --- 0.33368 0.34201 0.34438 0.35018 0.35073 Eigenvalues --- 0.35281 0.35338 0.35400 0.35442 0.35476 Eigenvalues --- 0.35552 0.35607 0.35738 0.35826 0.35945 Eigenvalues --- 0.36054 0.36225 0.36900 0.40496 0.42327 Eigenvalues --- 0.42760 0.43806 0.44522 0.46051 0.46552 Eigenvalues --- 0.46935 0.48018 0.48444 0.49480 0.50142 Eigenvalues --- 0.51037 0.51576 0.52446 0.52904 0.53468 Eigenvalues --- 0.55318 0.56406 0.57066 0.59010 0.61259 Eigenvalues --- 0.65002 0.67843 1.34789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-7.51046458D-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: 0.78660 0.21340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00002 2.25191 D24 0.09526 0.00000 0.00000 0.00002 0.00002 0.09528 D25 -1.97485 0.00000 0.00000 0.00002 0.00002 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67370 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00001 -0.00001 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00001 -0.00001 -0.80588 D53 0.03127 -0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 -0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52025 0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00002 -0.09140 D76 3.02309 0.00000 0.00000 0.00001 0.00002 3.02311 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92116 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14153 0.00000 0.00001 -0.00000 0.00001 -3.14153 D86 0.00005 0.00000 0.00001 0.00000 0.00001 0.00005 D87 -0.00062 0.00000 0.00001 0.00000 0.00001 -0.00062 D88 3.14096 0.00000 0.00001 0.00000 0.00001 3.14097 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.951782D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732461 5.276430 7.318770 2 9 0 -1.124402 7.878728 3.771789 3 9 0 3.833945 9.718394 3.960067 4 8 0 3.139071 5.677519 4.877578 5 1 0 3.376403 5.429723 3.957970 6 7 0 5.319154 7.406060 0.969658 7 7 0 4.495481 6.001708 2.519259 8 7 0 4.997227 7.112991 3.110240 9 7 0 2.016848 7.547581 8.471756 10 7 0 -0.447719 9.373969 15.437926 11 6 0 4.708867 6.227696 1.237353 12 6 0 5.478519 7.936195 2.169391 13 6 0 4.933971 7.260233 4.555033 14 6 0 3.530279 6.987447 5.059164 15 6 0 2.380741 8.044585 4.920330 16 6 0 1.044459 7.520405 4.566194 17 6 0 0.090685 8.348049 4.105464 18 6 0 0.283324 9.778605 4.194157 19 6 0 1.558814 10.217529 4.182721 20 6 0 2.589555 9.395964 4.384080 21 6 0 3.039336 7.615311 6.291259 22 6 0 2.290210 6.928040 7.363106 23 6 0 1.089573 5.482284 8.895308 24 6 0 1.332999 6.743722 9.357240 25 6 0 0.942552 7.293526 10.668599 26 6 0 0.246966 6.522286 11.606557 27 6 0 -0.112732 7.051927 12.832785 28 6 0 0.221294 8.374067 13.142936 29 6 0 0.915912 9.154784 12.215102 30 6 0 1.270483 8.614392 10.990977 31 6 0 -0.148963 8.927365 14.412673 32 1 0 4.414228 5.518382 0.477266 33 1 0 5.925179 8.892190 2.399017 34 1 0 0.837592 6.466781 4.694191 35 1 0 -0.579323 10.398812 4.431532 36 1 0 3.646345 8.420473 6.691200 37 1 0 0.579844 4.667485 9.386908 38 1 0 -0.019705 5.495957 11.383305 39 1 0 -0.651379 6.446375 13.552234 40 1 0 1.174624 10.179422 12.455763 41 1 0 1.808471 9.212762 10.266846 42 1 0 5.278495 8.256943 4.810766 43 1 0 5.595317 6.522898 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245446 0.000000 3 F 5.952156 5.291977 0.000000 4 O 2.845846 4.923951 4.201589 0.000000 5 H 3.744465 5.127332 4.313010 0.981533 0.000000 6 N 7.596770 7.042355 4.061438 4.797130 4.075562 7 N 5.585303 6.055998 4.040707 2.739820 1.910339 8 N 5.634127 6.204703 2.977173 2.938845 2.485782 9 N 2.562885 5.662756 5.326313 4.204121 5.167976 10 N 9.352203 11.781019 12.255306 11.749458 12.726758 11 C 6.837217 6.570867 4.512608 4.002274 3.132728 12 C 6.900971 6.794817 3.014528 4.231892 3.728312 13 C 4.671551 6.140024 2.758006 2.414682 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958882 16 C 3.617381 2.337399 3.602745 2.807238 3.190431 17 C 4.738735 1.344633 3.988857 4.125597 4.397082 18 C 5.668579 2.402003 3.558839 5.043933 5.341882 19 C 5.854863 3.583086 2.339856 4.857132 5.126132 20 C 5.130066 4.058372 1.353607 3.791088 4.065928 21 C 2.869506 4.873791 3.238644 2.400726 3.214755 22 C 1.743808 5.045884 4.663675 2.908990 3.875529 23 C 1.714979 6.074132 7.059236 4.514501 5.441476 24 C 2.543202 6.206796 6.650780 4.946318 5.920659 25 C 3.989234 7.223625 7.697048 6.400945 7.377664 26 C 4.705738 8.068716 9.030522 7.372724 8.335943 27 C 6.079597 9.154711 10.070324 8.703364 9.673053 28 C 6.767562 9.480225 9.959094 9.170657 10.148274 29 C 6.299401 8.779563 8.773720 8.418614 9.386709 30 C 4.984026 7.641555 7.564645 7.034948 8.002512 31 C 8.197106 10.736831 11.213663 10.596731 11.574217 32 H 7.352318 6.863056 5.486961 4.584113 3.633214 33 H 7.406522 7.253151 2.737289 4.923390 4.573322 34 H 3.017639 2.587246 4.482193 2.439953 2.839555 35 H 6.318171 2.661427 4.490231 6.026277 6.368977 36 H 3.733872 5.619295 3.029667 3.327213 4.060542 37 H 2.444696 6.689253 8.096386 5.282412 6.154276 38 H 4.431560 8.051903 9.369315 7.234315 8.165386 39 H 6.775511 9.896085 11.083046 9.497806 10.454976 40 H 7.123146 9.273086 8.914111 9.030785 9.980979 41 H 4.918500 7.250321 6.643317 6.581235 7.521417 42 H 5.267627 6.497662 2.224018 3.351869 3.512604 43 H 4.666437 6.967229 3.798650 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630653 6.149584 0.000000 10 N 15.699053 14.237251 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200972 14.602791 13 C 3.608953 2.433214 1.453653 4.892126 12.323467 14 C 4.483232 2.890400 2.442540 3.774919 11.368318 15 C 4.964856 3.796131 3.315161 3.604449 10.972113 16 C 5.587590 4.290214 4.232040 4.024884 11.129099 17 C 6.169077 5.236754 5.156549 4.838942 11.391536 18 C 6.433191 5.900212 5.522794 5.126444 11.274773 19 C 5.689313 5.400394 4.755108 5.072892 11.463743 20 C 4.802989 4.316374 3.554085 4.522567 11.463552 21 C 5.793168 4.353396 3.768892 2.409281 9.945548 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247345 7.169099 2.303191 7.766230 24 C 9.310191 7.570328 7.251755 1.377650 6.860313 25 C 10.641277 8.983532 8.579148 2.458612 5.385868 26 C 11.817435 10.044893 9.751991 3.743086 4.826393 27 C 13.052379 11.344929 10.983775 4.878459 3.505831 28 C 13.233062 11.694412 11.182793 5.072181 2.591208 29 C 12.202728 10.805765 10.184526 4.219928 3.506298 30 C 10.875598 9.433808 8.845838 2.835775 4.827477 31 C 14.592098 13.098993 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345828 14.520988 34 H 5.902439 4.280978 4.497672 4.102289 11.204089 35 H 7.465464 6.981757 6.606083 5.585072 11.054788 36 H 6.046765 4.896585 4.044461 2.566628 9.704418 37 H 10.040466 8.017292 8.055455 3.346257 7.734448 38 H 11.857317 9.960623 9.809588 4.102905 5.626910 39 H 13.960283 12.182547 11.890601 5.843231 3.488282 40 H 12.521952 11.278984 10.552445 4.848529 3.489133 41 H 10.100830 8.806588 8.111364 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123275 43 H 4.151316 2.778065 2.083236 5.078779 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720760 4.144351 2.695855 1.567882 0.000000 16 C 5.116655 5.057512 3.898219 2.589665 1.478454 17 C 5.835200 5.739926 4.984263 3.819894 2.449583 18 C 6.398209 5.872325 5.301033 4.368240 2.816614 19 C 5.875099 4.962063 4.502876 3.884360 2.437482 20 C 4.942803 3.921974 3.175981 2.672388 1.468807 21 C 5.500435 4.800248 2.594264 1.467412 1.580338 22 C 6.623084 6.177084 3.871060 2.617146 2.687382 23 C 8.502894 8.397767 6.064527 4.789423 4.902341 24 C 8.808822 8.382869 6.024532 4.833312 4.740904 25 C 10.211245 9.655286 7.301249 6.185126 5.972861 26 C 11.292287 10.882481 8.499211 7.339270 7.181644 27 C 12.584961 12.072779 9.697102 8.585155 8.355221 28 C 12.903028 12.175748 9.859110 8.844178 8.507821 29 C 11.977701 11.100389 8.854986 7.920840 7.522762 30 C 10.613764 9.797341 7.528364 6.552865 6.197589 31 C 14.299503 13.511066 11.215552 10.236613 9.863228 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054623 4.431535 34 H 5.195543 5.483794 4.174836 2.766743 2.218538 35 H 7.454256 6.919480 6.345261 5.377747 3.813566 36 H 5.973414 4.902871 2.750881 2.174989 2.208852 37 H 9.268136 9.315258 7.001985 5.728583 5.882036 38 H 11.217628 11.003701 8.618404 7.404168 7.350353 39 H 13.432661 13.014005 10.621118 9.482156 9.287507 40 H 12.408051 11.373875 9.223659 8.393301 7.924329 41 H 9.942568 8.981517 6.797495 5.919173 5.502487 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892959 3.180764 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083293 3.661887 2.647709 22 C 3.118575 4.179303 4.711216 4.633630 3.880059 23 C 4.785102 5.670361 6.419442 6.697104 6.157761 24 C 4.862161 5.630130 6.080276 6.236503 5.774569 25 C 6.107472 6.701675 6.966248 7.141161 6.828473 26 C 7.155344 7.721673 8.096210 8.395779 8.118493 27 C 8.360329 8.825387 9.067389 9.361555 9.174829 28 C 8.658340 9.038454 9.058545 9.245148 9.130745 29 C 7.822628 8.191340 8.069999 8.127846 8.011501 30 C 6.521176 6.990934 6.966107 7.000395 6.782470 31 C 10.017831 10.326257 10.263018 10.451456 10.406332 32 H 5.664165 6.313784 7.002082 6.630669 5.798989 33 H 5.513608 6.103227 5.986551 4.899313 3.914160 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718675 37 H 5.620882 6.455965 7.292197 7.671045 7.171175 38 H 7.190539 7.817518 8.373575 8.754049 8.426592 39 H 9.207515 9.664807 9.977527 10.338972 10.161633 40 H 8.326621 8.617212 8.319207 8.282045 8.232126 41 H 5.995433 6.454545 6.286796 6.171585 5.937221 42 H 4.304574 5.236327 5.258080 4.251395 2.951242 43 H 4.680612 5.870451 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911780 33 H 5.010794 6.458566 8.787056 8.609350 9.786128 34 H 2.952529 3.073430 4.322281 4.697462 6.032253 35 H 4.929620 5.373509 6.847098 6.424893 7.131614 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207029 7.351380 43 H 3.057995 4.073608 6.035687 6.087518 7.361247 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643857 12.776479 11.402040 33 H 11.074175 12.194526 12.175162 11.023486 9.775743 34 H 6.937775 8.214757 8.683252 7.987214 6.667019 35 H 8.197023 9.055407 8.979373 8.022923 7.045017 36 H 6.270537 7.329574 7.304658 6.205479 4.916341 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740133 9.747516 8.640743 7.374750 43 H 8.487243 9.693066 9.916925 8.980148 7.666324 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073562 5.610191 6.085555 0.000000 35 H 10.098195 8.024360 6.979224 4.187780 0.000000 36 H 8.618726 6.901069 4.882462 3.961572 5.184225 37 H 6.628427 9.736953 9.759681 5.032445 7.664693 38 H 4.579120 11.772933 11.295728 6.813348 8.525157 39 H 2.673591 14.052628 13.176775 8.982338 9.940531 40 H 2.673766 13.255365 11.196557 8.610418 8.216614 41 H 4.593569 10.783056 8.885538 6.287885 6.415541 42 H 11.050040 5.198643 2.576484 4.789561 6.248636 43 H 11.272341 4.796765 3.545946 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514100 6.336645 4.950902 4.297927 0.000000 41 H 4.097652 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882130 10.717035 8.887276 43 H 3.194338 6.906354 8.550958 10.577584 9.394405 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010091 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201967 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982444364 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000011 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3002. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2463 1664. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000998 0.000000150 -0.000000554 2 9 0.000000572 0.000001898 -0.000000520 3 9 0.000001481 -0.000000062 0.000000673 4 8 -0.000000501 0.000000040 -0.000000094 5 1 -0.000000356 0.000000058 -0.000000302 6 7 0.000000798 -0.000000191 0.000000590 7 7 0.000000144 -0.000000241 0.000000091 8 7 0.000000465 -0.000000383 0.000000427 9 7 -0.000000238 -0.000000269 -0.000000024 10 7 -0.000000582 -0.000000602 -0.000000122 11 6 0.000000414 0.000000114 0.000000029 12 6 0.000000818 -0.000000361 0.000000489 13 6 0.000000239 -0.000000702 0.000000372 14 6 0.000000181 -0.000000147 0.000000143 15 6 0.000000299 0.000000176 0.000000125 16 6 0.000000359 0.000000859 -0.000000155 17 6 0.000000905 0.000001542 -0.000000137 18 6 0.000001255 0.000001113 0.000000097 19 6 0.000001378 0.000000882 0.000000343 20 6 0.000001105 0.000000203 0.000000548 21 6 0.000000094 -0.000000278 0.000000111 22 6 -0.000000378 -0.000000127 -0.000000130 23 6 -0.000001246 0.000000047 -0.000000561 24 6 -0.000000687 -0.000000097 -0.000000275 25 6 -0.000000747 -0.000000238 -0.000000248 26 6 -0.000001208 -0.000000102 -0.000000524 27 6 -0.000001201 -0.000000410 -0.000000577 28 6 -0.000000624 -0.000000413 -0.000000252 29 6 -0.000000099 -0.000000463 -0.000000051 30 6 -0.000000214 -0.000000387 0.000000048 31 6 -0.000000787 -0.000000344 0.000000189 32 1 0.000000219 0.000000294 -0.000000010 33 1 0.000001233 -0.000000659 0.000000838 34 1 -0.000000090 0.000001007 -0.000000408 35 1 0.000001557 0.000001569 0.000000020 36 1 0.000000370 -0.000000560 0.000000369 37 1 -0.000001570 0.000000172 -0.000000805 38 1 -0.000001588 0.000000067 -0.000000746 39 1 -0.000001556 -0.000000120 -0.000000640 40 1 0.000000197 -0.000000632 0.000000374 41 1 0.000000124 -0.000000509 0.000000284 42 1 0.000000615 -0.000000870 0.000000624 43 1 -0.000000152 -0.000001024 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 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 0.000000290 RMS 0.000000075 Search for a local minimum. Step number 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 68 DE= 1.82D-12 DEPred=-3.95D-12 R=-4.60D-01 Trust test=-4.60D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00040 0.00183 0.00286 0.00416 0.00968 Eigenvalues --- 0.01228 0.01506 0.01534 0.01537 0.01822 Eigenvalues --- 0.01856 0.01927 0.01958 0.02051 0.02103 Eigenvalues --- 0.02123 0.02167 0.02173 0.02191 0.02211 Eigenvalues --- 0.02224 0.02234 0.02242 0.02249 0.02389 Eigenvalues --- 0.02465 0.02533 0.02597 0.02630 0.02684 Eigenvalues --- 0.02876 0.03664 0.04248 0.05341 0.05626 Eigenvalues --- 0.05728 0.05875 0.06639 0.06709 0.07542 Eigenvalues --- 0.08151 0.08523 0.09148 0.10252 0.12574 Eigenvalues --- 0.13081 0.14554 0.15841 0.15917 0.15980 Eigenvalues --- 0.15987 0.16002 0.16008 0.16016 0.16104 Eigenvalues --- 0.16747 0.17639 0.20110 0.20712 0.21210 Eigenvalues --- 0.22049 0.22717 0.22921 0.22993 0.23977 Eigenvalues --- 0.24262 0.24350 0.24368 0.24586 0.25009 Eigenvalues --- 0.25199 0.25837 0.26005 0.27243 0.28022 Eigenvalues --- 0.29305 0.30160 0.30856 0.31852 0.32527 Eigenvalues --- 0.33378 0.34181 0.34422 0.35021 0.35066 Eigenvalues --- 0.35275 0.35340 0.35400 0.35438 0.35476 Eigenvalues --- 0.35560 0.35597 0.35747 0.35829 0.35946 Eigenvalues --- 0.36063 0.36228 0.36894 0.40553 0.42342 Eigenvalues --- 0.42759 0.44069 0.44360 0.46046 0.46468 Eigenvalues --- 0.46930 0.47929 0.48436 0.49337 0.50152 Eigenvalues --- 0.51014 0.51508 0.52512 0.52941 0.53525 Eigenvalues --- 0.55184 0.56400 0.57106 0.59016 0.61282 Eigenvalues --- 0.65004 0.67829 1.34365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.50818538D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17557 0.82443 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81323 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 -0.00000 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00001 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00001 -0.00000 -0.00001 1.18539 D23 2.25191 -0.00000 -0.00001 -0.00000 -0.00001 2.25189 D24 0.09528 -0.00000 -0.00001 -0.00000 -0.00001 0.09526 D25 -1.97483 -0.00000 -0.00001 -0.00000 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00000 0.00001 -2.85304 D48 0.30298 0.00000 0.00001 -0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00001 -0.00000 0.00001 2.32128 D52 -0.80588 0.00000 0.00001 -0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00001 0.00000 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00001 0.00000 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00001 0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00001 0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00001 0.00000 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00001 0.00000 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69570 D73 2.76663 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00001 -0.00000 -0.00002 -0.09142 D76 3.02311 -0.00000 -0.00001 -0.00000 -0.00002 3.02309 D77 1.24751 -0.00000 -0.00001 -0.00000 -0.00001 1.24750 D78 -1.92116 -0.00000 -0.00001 -0.00000 -0.00001 -1.92118 D79 -2.68797 -0.00000 -0.00001 -0.00000 -0.00001 -2.68799 D80 0.42654 -0.00000 -0.00001 -0.00000 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D86 0.00005 -0.00000 -0.00001 0.00000 -0.00000 0.00005 D87 -0.00062 -0.00000 -0.00001 0.00000 -0.00001 -0.00062 D88 3.14097 -0.00000 -0.00001 0.00000 -0.00001 3.14096 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.194315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732435 5.276441 7.318762 2 9 0 -1.124397 7.878713 3.771747 3 9 0 3.833942 9.718400 3.960077 4 8 0 3.139070 5.677522 4.877582 5 1 0 3.376411 5.429723 3.957978 6 7 0 5.319157 7.406061 0.969668 7 7 0 4.495500 6.001703 2.519272 8 7 0 4.997232 7.112994 3.110250 9 7 0 2.016839 7.547586 8.471756 10 7 0 -0.447679 9.373955 15.437948 11 6 0 4.708885 6.227690 1.237365 12 6 0 5.478513 7.936202 2.169400 13 6 0 4.933968 7.260240 4.555042 14 6 0 3.530275 6.987452 5.059167 15 6 0 2.380733 8.044586 4.920324 16 6 0 1.044457 7.520401 4.566177 17 6 0 0.090685 8.348040 4.105433 18 6 0 0.283317 9.778596 4.194120 19 6 0 1.558806 10.217526 4.182698 20 6 0 2.589547 9.395965 4.384073 21 6 0 3.039322 7.615318 6.291258 22 6 0 2.290194 6.928047 7.363104 23 6 0 1.089550 5.482293 8.895302 24 6 0 1.332987 6.743728 9.357239 25 6 0 0.942550 7.293528 10.668602 26 6 0 0.246956 6.522290 11.606557 27 6 0 -0.112731 7.051927 12.832790 28 6 0 0.221313 8.374061 13.142949 29 6 0 0.915937 9.154776 12.215117 30 6 0 1.270497 8.614387 10.990988 31 6 0 -0.148933 8.927355 14.412691 32 1 0 4.414256 5.518370 0.477280 33 1 0 5.925161 8.892203 2.399023 34 1 0 0.837591 6.466777 4.694177 35 1 0 -0.579335 10.398801 4.431481 36 1 0 3.646326 8.420482 6.691199 37 1 0 0.579818 4.667495 9.386901 38 1 0 -0.019727 5.495966 11.383299 39 1 0 -0.651383 6.446377 13.552237 40 1 0 1.174662 10.179409 12.455785 41 1 0 1.808490 9.212756 10.266859 42 1 0 5.278489 8.256950 4.810775 43 1 0 5.595313 6.522907 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127330 4.313014 0.981533 0.000000 6 N 7.596766 7.042331 4.061443 4.797126 4.075558 7 N 5.585306 6.055998 4.040719 2.739822 1.910340 8 N 5.634128 6.204695 2.977178 2.938845 2.485781 9 N 2.562885 5.662781 5.326307 4.204120 5.167976 10 N 9.352203 11.781084 12.255303 11.749456 12.726757 11 C 6.837216 6.570856 4.512620 4.002272 3.132726 12 C 6.900969 6.794796 3.014526 4.231889 3.728309 13 C 4.671555 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617374 2.337399 3.602746 2.807237 3.190432 17 C 4.738729 1.344633 3.988858 4.125595 4.397081 18 C 5.668574 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583087 2.339856 4.857132 5.126134 20 C 5.130061 4.058372 1.353608 3.791087 4.065931 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045893 4.663670 2.908989 3.875529 23 C 1.714979 6.074142 7.059230 4.514501 5.441476 24 C 2.543202 6.206822 6.650775 4.946317 5.920659 25 C 3.989234 7.223664 7.697043 6.400944 7.377664 26 C 4.705738 8.068751 9.030517 7.372724 8.335943 27 C 6.079597 9.154755 10.070320 8.703363 9.673053 28 C 6.767562 9.480281 9.959090 9.170655 10.148274 29 C 6.299400 8.779624 8.773717 8.418612 9.386709 30 C 4.984026 7.641608 7.564642 7.034946 8.002511 31 C 8.197106 10.736893 11.213660 10.596729 11.574217 32 H 7.352317 6.863047 5.486974 4.584112 3.633213 33 H 7.406519 7.253124 2.737278 4.923386 4.573318 34 H 3.017630 2.587245 4.482195 2.439952 2.839556 35 H 6.318168 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619299 3.029656 3.327213 4.060541 37 H 2.444696 6.689262 8.096380 5.282412 6.154277 38 H 4.431560 8.051926 9.369309 7.234315 8.165386 39 H 6.775511 9.896126 11.083042 9.497805 10.454976 40 H 7.123146 9.273154 8.914110 9.030782 9.980979 41 H 4.918500 7.250378 6.643315 6.581233 7.521416 42 H 5.267632 6.497661 2.224014 3.351869 3.512603 43 H 4.666444 6.967226 3.798648 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149582 0.000000 10 N 15.699049 14.237251 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602783 13 C 3.608953 2.433214 1.453653 4.892123 12.323456 14 C 4.483228 2.890403 2.442540 3.774918 11.368316 15 C 4.964850 3.796138 3.315162 3.604455 10.972126 16 C 5.587577 4.290218 4.232037 4.024899 11.129130 17 C 6.169057 5.236755 5.156543 4.838964 11.391586 18 C 6.433171 5.900214 5.522789 5.126468 11.274828 19 C 5.689300 5.400400 4.755106 5.072908 11.463780 20 C 4.802983 4.316382 3.554086 4.522572 11.463568 21 C 5.793164 4.353399 3.768893 2.409281 9.945548 22 C 7.090778 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247347 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641272 8.983533 8.579145 2.458612 5.385868 26 C 11.817431 10.044894 9.751989 3.743086 4.826393 27 C 13.052374 11.344929 10.983771 4.878459 3.505831 28 C 13.233057 11.694412 11.182788 5.072181 2.591208 29 C 12.202724 10.805765 10.184520 4.219928 3.506298 30 C 10.875594 9.433808 8.845833 2.835775 4.827477 31 C 14.592093 13.098993 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345820 14.520976 34 H 5.902428 4.280982 4.497670 4.102301 11.204116 35 H 7.465443 6.981759 6.606078 5.585103 11.054862 36 H 6.046762 4.896587 4.044461 2.566625 9.704412 37 H 10.040462 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960624 9.809587 4.102905 5.626911 39 H 13.960279 12.182547 11.890598 5.843231 3.488283 40 H 12.521947 11.278984 10.552438 4.848529 3.489132 41 H 10.100826 8.806588 8.111358 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123264 43 H 4.151319 2.778061 2.083235 5.078772 12.379493 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144343 2.695856 1.567883 0.000000 16 C 5.116652 5.057499 3.898219 2.589665 1.478453 17 C 5.835192 5.739907 4.984261 3.819894 2.449582 18 C 6.398201 5.872306 5.301032 4.368240 2.816614 19 C 5.875097 4.962047 4.502877 3.884361 2.437483 20 C 4.942805 3.921965 3.175982 2.672388 1.468807 21 C 5.500435 4.800243 2.594265 1.467412 1.580338 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502893 8.397763 6.064528 4.789423 4.902341 24 C 8.808821 8.382864 6.024529 4.833311 4.740909 25 C 10.211245 9.655281 7.301243 6.185125 5.972869 26 C 11.292286 10.882476 8.499207 7.339269 7.181650 27 C 12.584960 12.072773 9.697096 8.585154 8.355229 28 C 12.903028 12.175741 9.859101 8.844176 8.507832 29 C 11.977701 11.100381 8.854976 7.920838 7.522776 30 C 10.613764 9.797334 7.528355 6.552863 6.197601 31 C 14.299503 13.511059 11.215542 10.236611 9.863240 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079888 2.879963 4.054617 4.431522 34 H 5.195539 5.483783 4.174835 2.766743 2.218538 35 H 7.454247 6.919460 6.345261 5.377749 3.813567 36 H 5.973414 4.902867 2.750882 2.174988 2.208851 37 H 9.268135 9.315255 7.001986 5.728584 5.882036 38 H 11.217628 11.003697 8.618402 7.404167 7.350355 39 H 13.432660 13.014000 10.621113 9.482155 9.287514 40 H 12.408052 11.373866 9.223647 8.393298 7.924345 41 H 9.942568 8.981509 6.797484 5.919171 5.502501 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892957 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083298 3.661889 2.647708 22 C 3.118580 4.179311 4.711225 4.633635 3.880059 23 C 4.785106 5.670369 6.419450 6.697109 6.157760 24 C 4.862174 5.630151 6.080298 6.236517 5.774573 25 C 6.107491 6.701706 6.966281 7.141183 6.828481 26 C 7.155360 7.721700 8.096238 8.395796 8.118499 27 C 8.360349 8.825421 9.067425 9.361578 9.174838 28 C 8.658367 9.038497 9.058592 9.245180 9.130758 29 C 7.822658 8.191388 8.070053 8.127882 8.011517 30 C 6.521203 6.990977 6.966155 7.000427 6.782484 31 C 10.017860 10.326305 10.263071 10.451491 10.406346 32 H 5.664164 6.313778 7.002077 6.630670 5.798994 33 H 5.513590 6.103201 5.986524 4.899289 3.914143 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718673 37 H 5.620884 6.455971 7.292204 7.671048 7.171173 38 H 7.190548 7.817535 8.373592 8.754059 8.426594 39 H 9.207533 9.664838 9.977560 10.338992 10.161641 40 H 8.326654 8.617267 8.319269 8.282088 8.232145 41 H 5.995463 6.454592 6.286850 6.171622 5.937237 42 H 4.304575 5.236327 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458559 8.787050 8.609342 9.786119 34 H 2.952530 3.073433 4.322284 4.697474 6.032270 35 H 4.929627 5.373522 6.847111 6.424922 7.131658 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351374 43 H 3.057996 4.073608 6.035687 6.087512 7.361236 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074167 12.194517 12.175151 11.023474 9.775732 34 H 6.937790 8.214775 8.683275 7.987240 6.667043 35 H 8.197061 9.055456 8.979437 8.022994 7.045079 36 H 6.270534 7.329570 7.304653 6.205472 4.916335 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631803 9.740127 9.747506 8.640732 7.374740 43 H 8.487235 9.693054 9.916908 8.980129 7.666307 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073588 5.610190 6.085540 0.000000 35 H 10.098265 8.024354 6.979197 4.187780 0.000000 36 H 8.618721 6.901070 4.882456 3.961572 5.184234 37 H 6.628427 9.736952 9.759676 5.032446 7.664704 38 H 4.579120 11.772933 11.295722 6.813356 8.525182 39 H 2.673591 14.052629 13.176766 8.982354 9.940576 40 H 2.673766 13.255370 11.196544 8.610447 8.216696 41 H 4.593569 10.783059 8.885526 6.287911 6.415610 42 H 11.050029 5.198644 2.576485 4.789561 6.248639 43 H 11.272323 4.796762 3.545954 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097644 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882129 10.717030 8.887262 43 H 3.194339 6.906355 8.550955 10.577574 9.394383 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010071 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977564454 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000013 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3291 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2502 1383. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000065 -0.000000492 2 9 0.000000643 0.000001925 -0.000000457 3 9 0.000001297 -0.000000129 0.000000672 4 8 -0.000000425 0.000000005 -0.000000222 5 1 -0.000000411 0.000000069 -0.000000203 6 7 0.000000896 -0.000000142 0.000000441 7 7 0.000000049 -0.000000061 0.000000063 8 7 0.000000403 -0.000000431 0.000000318 9 7 -0.000000307 -0.000000225 -0.000000008 10 7 -0.000000637 -0.000000596 -0.000000164 11 6 0.000000329 0.000000011 0.000000179 12 6 0.000000924 -0.000000454 0.000000656 13 6 0.000000231 -0.000000665 0.000000400 14 6 0.000000024 -0.000000235 0.000000103 15 6 0.000000596 0.000000329 0.000000127 16 6 0.000000333 0.000000898 -0.000000200 17 6 0.000000681 0.000001389 -0.000000218 18 6 0.000001358 0.000001288 0.000000123 19 6 0.000001468 0.000000722 0.000000407 20 6 0.000001146 0.000000341 0.000000391 21 6 0.000000130 -0.000000245 0.000000126 22 6 -0.000000331 -0.000000134 -0.000000111 23 6 -0.000001143 0.000000081 -0.000000569 24 6 -0.000000734 -0.000000145 -0.000000296 25 6 -0.000000712 -0.000000217 -0.000000253 26 6 -0.000001162 -0.000000115 -0.000000524 27 6 -0.000001166 -0.000000215 -0.000000467 28 6 -0.000000688 -0.000000416 -0.000000183 29 6 -0.000000212 -0.000000481 0.000000085 30 6 -0.000000243 -0.000000440 0.000000038 31 6 -0.000000680 -0.000000429 0.000000011 32 1 0.000000188 0.000000315 -0.000000043 33 1 0.000001253 -0.000000663 0.000000847 34 1 -0.000000104 0.000000924 -0.000000424 35 1 0.000001539 0.000001568 0.000000110 36 1 0.000000369 -0.000000553 0.000000400 37 1 -0.000001572 0.000000174 -0.000000814 38 1 -0.000001559 0.000000033 -0.000000742 39 1 -0.000001528 -0.000000123 -0.000000663 40 1 0.000000153 -0.000000647 0.000000334 41 1 0.000000119 -0.000000490 0.000000252 42 1 0.000000607 -0.000000859 0.000000623 43 1 -0.000000117 -0.000001027 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 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 0.000000089 RMS 0.000000020 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 69 DE= -5.91D-12 DEPred=-3.19D-11 R= 1.85D-01 Trust test= 1.85D-01 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00183 0.00248 0.00337 0.00949 Eigenvalues --- 0.01259 0.01484 0.01514 0.01547 0.01822 Eigenvalues --- 0.01852 0.01916 0.01969 0.02050 0.02103 Eigenvalues --- 0.02124 0.02170 0.02174 0.02201 0.02210 Eigenvalues --- 0.02226 0.02234 0.02238 0.02249 0.02384 Eigenvalues --- 0.02452 0.02533 0.02592 0.02630 0.02716 Eigenvalues --- 0.02861 0.03683 0.04383 0.05346 0.05646 Eigenvalues --- 0.05729 0.05874 0.06705 0.06721 0.07543 Eigenvalues --- 0.08142 0.08575 0.09146 0.10417 0.12649 Eigenvalues --- 0.13008 0.14614 0.15830 0.15906 0.15965 Eigenvalues --- 0.15990 0.16001 0.16007 0.16016 0.16111 Eigenvalues --- 0.16752 0.17714 0.20097 0.20708 0.21182 Eigenvalues --- 0.22044 0.22644 0.22897 0.23036 0.23970 Eigenvalues --- 0.24287 0.24349 0.24375 0.24539 0.25007 Eigenvalues --- 0.25221 0.25839 0.25998 0.27174 0.28078 Eigenvalues --- 0.29295 0.30139 0.30751 0.31939 0.32464 Eigenvalues --- 0.33365 0.34162 0.34428 0.35017 0.35066 Eigenvalues --- 0.35287 0.35337 0.35400 0.35443 0.35476 Eigenvalues --- 0.35545 0.35603 0.35728 0.35830 0.35937 Eigenvalues --- 0.36042 0.36230 0.36869 0.40533 0.42318 Eigenvalues --- 0.42759 0.43827 0.44335 0.46050 0.46508 Eigenvalues --- 0.46934 0.47983 0.48443 0.49366 0.50126 Eigenvalues --- 0.51082 0.51444 0.52454 0.52909 0.53509 Eigenvalues --- 0.55162 0.56422 0.57078 0.59009 0.61270 Eigenvalues --- 0.65013 0.67883 1.33933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-8.51057789D-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: 0.88639 0.11361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87105 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02768 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02310 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68798 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 0.00000 -0.00001 -0.00001 -3.14154 D86 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D87 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D88 3.14096 0.00000 0.00000 -0.00001 -0.00000 3.14096 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.604629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276433 7.318768 2 9 0 -1.124401 7.878717 3.771773 3 9 0 3.833941 9.718397 3.960070 4 8 0 3.139072 5.677520 4.877580 5 1 0 3.376408 5.429723 3.957974 6 7 0 5.319155 7.406062 0.969662 7 7 0 4.495489 6.001707 2.519264 8 7 0 4.997229 7.112994 3.110243 9 7 0 2.016844 7.547583 8.471756 10 7 0 -0.447703 9.373964 15.437935 11 6 0 4.708875 6.227695 1.237358 12 6 0 5.478517 7.936199 2.169394 13 6 0 4.933970 7.260238 4.555036 14 6 0 3.530278 6.987449 5.059165 15 6 0 2.380737 8.044585 4.920328 16 6 0 1.044458 7.520402 4.566188 17 6 0 0.090684 8.348042 4.105452 18 6 0 0.283318 9.778598 4.194142 19 6 0 1.558808 10.217526 4.182711 20 6 0 2.589550 9.395964 4.384076 21 6 0 3.039330 7.615315 6.291259 22 6 0 2.290204 6.928043 7.363105 23 6 0 1.089566 5.482287 8.895307 24 6 0 1.332995 6.743725 9.357240 25 6 0 0.942552 7.293527 10.668601 26 6 0 0.246955 6.522291 11.606554 27 6 0 -0.112739 7.051930 12.832784 28 6 0 0.221302 8.374065 13.142941 29 6 0 0.915929 9.154778 12.215111 30 6 0 1.270497 8.614388 10.990985 31 6 0 -0.148951 8.927362 14.412680 32 1 0 4.414240 5.518378 0.477272 33 1 0 5.925172 8.892196 2.399019 34 1 0 0.837592 6.466777 4.694187 35 1 0 -0.579330 10.398804 4.431511 36 1 0 3.646337 8.420478 6.691199 37 1 0 0.579838 4.667488 9.386907 38 1 0 -0.019728 5.495966 11.383296 39 1 0 -0.651394 6.446381 13.552229 40 1 0 1.174652 10.179412 12.455777 41 1 0 1.808492 9.212756 10.266857 42 1 0 5.278492 8.256948 4.810769 43 1 0 5.595316 6.522904 5.016537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127331 4.313011 0.981533 0.000000 6 N 7.596769 7.042346 4.061440 4.797129 4.075560 7 N 5.585304 6.055998 4.040711 2.739821 1.910339 8 N 5.634127 6.204700 2.977174 2.938845 2.485782 9 N 2.562885 5.662765 5.326311 4.204121 5.167976 10 N 9.352203 11.781045 12.255305 11.749457 12.726758 11 C 6.837217 6.570863 4.512612 4.002273 3.132727 12 C 6.900970 6.794810 3.014527 4.231891 3.728311 13 C 4.671552 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910985 2.959442 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617379 2.337399 3.602746 2.807238 3.190431 17 C 4.738733 1.344633 3.988857 4.125596 4.397081 18 C 5.668577 2.402002 3.558839 5.043933 5.341881 19 C 5.854861 3.583086 2.339856 4.857132 5.126132 20 C 5.130064 4.058372 1.353607 3.791087 4.065929 21 C 2.869506 4.873792 3.238642 2.400725 3.214755 22 C 1.743808 5.045887 4.663673 2.908990 3.875529 23 C 1.714979 6.074136 7.059234 4.514501 5.441476 24 C 2.543202 6.206806 6.650778 4.946318 5.920660 25 C 3.989234 7.223640 7.697046 6.400945 7.377664 26 C 4.705738 8.068723 9.030519 7.372725 8.335943 27 C 6.079597 9.154723 10.070322 8.703364 9.673053 28 C 6.767562 9.480247 9.959092 9.170656 10.148274 29 C 6.299400 8.779592 8.773720 8.418613 9.386709 30 C 4.984026 7.641581 7.564645 7.034947 8.002512 31 C 8.197106 10.736855 11.213662 10.596730 11.574217 32 H 7.352318 6.863052 5.486965 4.584113 3.633214 33 H 7.406521 7.253142 2.737286 4.923389 4.573321 34 H 3.017635 2.587245 4.482194 2.439953 2.839555 35 H 6.318170 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029663 3.327213 4.060541 37 H 2.444696 6.689257 8.096384 5.282412 6.154277 38 H 4.431560 8.051900 9.369311 7.234316 8.165387 39 H 6.775511 9.896093 11.083043 9.497806 10.454976 40 H 7.123146 9.273121 8.914113 9.030784 9.980979 41 H 4.918500 7.250354 6.643319 6.581234 7.521416 42 H 5.267629 6.497662 2.224017 3.351869 3.512604 43 H 4.666440 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149584 0.000000 10 N 15.699051 14.237251 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200970 14.602788 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483230 2.890401 2.442540 3.774919 11.368318 15 C 4.964854 3.796134 3.315162 3.604451 10.972118 16 C 5.587585 4.290215 4.232039 4.024889 11.129111 17 C 6.169070 5.236754 5.156546 4.838950 11.391556 18 C 6.433184 5.900212 5.522792 5.126453 11.274795 19 C 5.689308 5.400396 4.755107 5.072898 11.463758 20 C 4.802987 4.316376 3.554085 4.522569 11.463559 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251754 1.377650 6.860313 25 C 10.641275 8.983532 8.579147 2.458612 5.385868 26 C 11.817434 10.044893 9.751991 3.743086 4.826393 27 C 13.052377 11.344929 10.983774 4.878459 3.505831 28 C 13.233060 11.694412 11.182791 5.072181 2.591208 29 C 12.202727 10.805765 10.184523 4.219928 3.506298 30 C 10.875597 9.433807 8.845835 2.835775 4.827477 31 C 14.592096 13.098993 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345825 14.520983 34 H 5.902436 4.280980 4.497672 4.102293 11.204099 35 H 7.465456 6.981757 6.606081 5.585083 11.054817 36 H 6.046764 4.896586 4.044461 2.566627 9.704416 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960624 9.809589 4.102905 5.626911 39 H 13.960281 12.182547 11.890601 5.843231 3.488283 40 H 12.521950 11.278983 10.552441 4.848529 3.489133 41 H 10.100829 8.806587 8.111360 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123271 43 H 4.151317 2.778064 2.083235 5.078776 12.379505 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144348 2.695855 1.567882 0.000000 16 C 5.116654 5.057508 3.898219 2.589665 1.478453 17 C 5.835197 5.739920 4.984262 3.819894 2.449583 18 C 6.398206 5.872318 5.301033 4.368240 2.816614 19 C 5.875098 4.962057 4.502877 3.884361 2.437482 20 C 4.942803 3.921971 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382868 6.024531 4.833312 4.740906 25 C 10.211245 9.655284 7.301246 6.185126 5.972864 26 C 11.292287 10.882479 8.499210 7.339270 7.181645 27 C 12.584960 12.072777 9.697101 8.585155 8.355223 28 C 12.903028 12.175745 9.859106 8.844177 8.507825 29 C 11.977701 11.100386 8.854981 7.920839 7.522769 30 C 10.613764 9.797338 7.528359 6.552864 6.197595 31 C 14.299503 13.511064 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054621 4.431530 34 H 5.195542 5.483790 4.174836 2.766743 2.218538 35 H 7.454252 6.919473 6.345261 5.377747 3.813566 36 H 5.973414 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003701 8.618406 7.404168 7.350351 39 H 13.432661 13.014004 10.621118 9.482156 9.287508 40 H 12.408051 11.373871 9.223652 8.393299 7.924338 41 H 9.942568 8.981513 6.797488 5.919171 5.502496 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711219 4.633632 3.880059 23 C 4.785103 5.670364 6.419445 6.697106 6.157761 24 C 4.862166 5.630137 6.080284 6.236508 5.774570 25 C 6.107479 6.701687 6.966260 7.141170 6.828476 26 C 7.155347 7.721678 8.096216 8.395782 8.118493 27 C 8.360334 8.825396 9.067398 9.361561 9.174831 28 C 8.658350 9.038471 9.058563 9.245161 9.130750 29 C 7.822642 8.191363 8.070024 8.127864 8.011509 30 C 6.521190 6.990956 6.966131 7.000412 6.782477 31 C 10.017842 10.326276 10.263039 10.451470 10.406338 32 H 5.664165 6.313781 7.002079 6.630669 5.798991 33 H 5.513602 6.103218 5.986542 4.899305 3.914155 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403372 3.725543 2.718674 37 H 5.620883 6.455968 7.292200 7.671047 7.171174 38 H 7.190536 7.817516 8.373573 8.754047 8.426589 39 H 9.207518 9.664813 9.977533 10.338975 10.161633 40 H 8.326639 8.617241 8.319240 8.282068 8.232137 41 H 5.995451 6.454572 6.286827 6.171607 5.937232 42 H 4.304575 5.236327 5.258080 4.251396 2.951243 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010792 6.458564 8.787054 8.609347 9.786124 34 H 2.952529 3.073431 4.322282 4.697466 6.032259 35 H 4.929623 5.373514 6.847103 6.424904 7.131631 36 H 1.084757 2.125539 4.475280 3.907790 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351378 43 H 3.057996 4.073608 6.035687 6.087515 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643858 12.776480 11.402042 33 H 11.074173 12.194523 12.175158 11.023480 9.775738 34 H 6.937777 8.214761 8.683261 7.987227 6.667031 35 H 8.197032 9.055421 8.979398 8.022956 7.045047 36 H 6.270536 7.329573 7.304656 6.205475 4.916338 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631807 9.740132 9.747512 8.640737 7.374745 43 H 8.487243 9.693063 9.916918 8.980138 7.666315 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073572 5.610191 6.085550 0.000000 35 H 10.098223 8.024357 6.979215 4.187780 0.000000 36 H 8.618724 6.901069 4.882460 3.961572 5.184229 37 H 6.628427 9.736953 9.759679 5.032445 7.664698 38 H 4.579120 11.772933 11.295727 6.813345 8.525157 39 H 2.673591 14.052628 13.176773 8.982339 9.940540 40 H 2.673766 13.255367 11.196551 8.610433 8.216656 41 H 4.593569 10.783057 8.885532 6.287901 6.415580 42 H 11.050036 5.198643 2.576485 4.789561 6.248637 43 H 11.272334 4.796764 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514095 6.336645 4.950902 4.297927 0.000000 41 H 4.097647 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882132 10.717035 8.887268 43 H 3.194338 6.906354 8.550962 10.577584 9.394393 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010078 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980364087 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000014 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 3222 1787. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001001 0.000000160 -0.000000539 2 9 0.000000558 0.000001898 -0.000000508 3 9 0.000001404 -0.000000081 0.000000676 4 8 -0.000000476 0.000000018 -0.000000146 5 1 -0.000000376 0.000000057 -0.000000260 6 7 0.000000830 -0.000000177 0.000000533 7 7 0.000000110 -0.000000194 0.000000083 8 7 0.000000446 -0.000000394 0.000000418 9 7 -0.000000193 -0.000000262 -0.000000062 10 7 -0.000000633 -0.000000549 -0.000000012 11 6 0.000000400 0.000000097 0.000000076 12 6 0.000000847 -0.000000404 0.000000521 13 6 0.000000229 -0.000000686 0.000000383 14 6 0.000000119 -0.000000156 0.000000127 15 6 0.000000332 0.000000221 0.000000122 16 6 0.000000372 0.000000881 -0.000000171 17 6 0.000000910 0.000001429 -0.000000141 18 6 0.000001261 0.000001195 0.000000102 19 6 0.000001458 0.000000843 0.000000370 20 6 0.000001132 0.000000226 0.000000476 21 6 0.000000074 -0.000000263 0.000000149 22 6 -0.000000343 -0.000000131 -0.000000125 23 6 -0.000001216 0.000000023 -0.000000576 24 6 -0.000000725 -0.000000108 -0.000000287 25 6 -0.000000736 -0.000000221 -0.000000252 26 6 -0.000001211 -0.000000118 -0.000000464 27 6 -0.000001134 -0.000000152 -0.000000464 28 6 -0.000000678 -0.000000371 -0.000000113 29 6 -0.000000254 -0.000000560 0.000000138 30 6 -0.000000239 -0.000000356 0.000000077 31 6 -0.000000630 -0.000000551 -0.000000293 32 1 0.000000211 0.000000302 -0.000000018 33 1 0.000001235 -0.000000660 0.000000843 34 1 -0.000000091 0.000001007 -0.000000423 35 1 0.000001539 0.000001582 0.000000058 36 1 0.000000367 -0.000000561 0.000000377 37 1 -0.000001582 0.000000161 -0.000000798 38 1 -0.000001560 0.000000029 -0.000000751 39 1 -0.000001511 -0.000000127 -0.000000672 40 1 0.000000167 -0.000000659 0.000000327 41 1 0.000000113 -0.000000493 0.000000245 42 1 0.000000610 -0.000000866 0.000000625 43 1 -0.000000136 -0.000001030 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000040 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 70 DE= -1.59D-11 DEPred=-3.60D-12 R= 4.42D+00 Trust test= 4.42D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00180 0.00279 0.00349 0.00961 Eigenvalues --- 0.01215 0.01503 0.01519 0.01539 0.01822 Eigenvalues --- 0.01857 0.01928 0.01962 0.02049 0.02102 Eigenvalues --- 0.02124 0.02169 0.02175 0.02193 0.02210 Eigenvalues --- 0.02222 0.02233 0.02239 0.02249 0.02388 Eigenvalues --- 0.02463 0.02532 0.02596 0.02630 0.02704 Eigenvalues --- 0.02855 0.03668 0.04365 0.05334 0.05628 Eigenvalues --- 0.05728 0.05870 0.06662 0.06717 0.07544 Eigenvalues --- 0.08139 0.08529 0.09146 0.10236 0.12585 Eigenvalues --- 0.13049 0.14546 0.15834 0.15916 0.15975 Eigenvalues --- 0.15989 0.16001 0.16006 0.16016 0.16109 Eigenvalues --- 0.16744 0.17632 0.20067 0.20703 0.21190 Eigenvalues --- 0.22047 0.22684 0.22920 0.22997 0.23977 Eigenvalues --- 0.24281 0.24353 0.24370 0.24600 0.25010 Eigenvalues --- 0.25208 0.25829 0.26020 0.27230 0.28050 Eigenvalues --- 0.29307 0.30163 0.30834 0.31879 0.32499 Eigenvalues --- 0.33385 0.34171 0.34427 0.35021 0.35062 Eigenvalues --- 0.35275 0.35344 0.35398 0.35439 0.35476 Eigenvalues --- 0.35541 0.35599 0.35735 0.35829 0.35939 Eigenvalues --- 0.36047 0.36234 0.36878 0.40512 0.42321 Eigenvalues --- 0.42759 0.43864 0.44386 0.46050 0.46528 Eigenvalues --- 0.46928 0.47925 0.48439 0.49352 0.50175 Eigenvalues --- 0.51007 0.51552 0.52510 0.52963 0.53486 Eigenvalues --- 0.55079 0.56415 0.57074 0.59021 0.61257 Eigenvalues --- 0.65011 0.67818 1.35589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.90171409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41717897D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00001 0.00001 -0.81321 D6 1.73369 -0.00000 0.00000 0.00001 0.00001 1.73370 D7 2.95469 0.00000 0.00000 0.00001 0.00001 2.95470 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00001 -0.00001 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00002 -0.00002 -0.87107 D21 -3.02768 -0.00000 0.00000 -0.00002 -0.00002 -3.02770 D22 1.18540 -0.00000 0.00000 -0.00002 -0.00002 1.18538 D23 2.25190 -0.00000 0.00000 -0.00003 -0.00003 2.25187 D24 0.09527 -0.00000 0.00000 -0.00003 -0.00003 0.09524 D25 -1.97484 -0.00000 0.00000 -0.00003 -0.00003 -1.97487 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 -0.00000 0.00000 -0.00002 -0.00002 1.19203 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00001 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 -0.00000 0.00000 -0.00003 -0.00003 -0.09144 D76 3.02310 -0.00000 0.00000 -0.00003 -0.00003 3.02307 D77 1.24751 -0.00000 0.00000 -0.00003 -0.00003 1.24748 D78 -1.92117 -0.00000 0.00000 -0.00003 -0.00003 -1.92120 D79 -2.68798 -0.00000 0.00000 -0.00003 -0.00003 -2.68800 D80 0.42653 -0.00000 0.00000 -0.00003 -0.00003 0.42651 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D86 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D87 -0.00063 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D88 3.14096 -0.00000 0.00000 -0.00001 -0.00001 3.14095 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.923647D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732397 5.276455 7.318750 2 9 0 -1.124392 7.878692 3.771693 3 9 0 3.833935 9.718408 3.960087 4 8 0 3.139070 5.677528 4.877587 5 1 0 3.376426 5.429722 3.957988 6 7 0 5.319162 7.406062 0.969682 7 7 0 4.495534 6.001693 2.519291 8 7 0 4.997240 7.112998 3.110265 9 7 0 2.016825 7.547591 8.471756 10 7 0 -0.447621 9.373936 15.437979 11 6 0 4.708916 6.227678 1.237384 12 6 0 5.478504 7.936212 2.169411 13 6 0 4.933964 7.260251 4.555055 14 6 0 3.530268 6.987459 5.059170 15 6 0 2.380721 8.044588 4.920315 16 6 0 1.044453 7.520395 4.566155 17 6 0 0.090682 8.348027 4.105393 18 6 0 0.283306 9.778584 4.194076 19 6 0 1.558793 10.217522 4.182670 20 6 0 2.589535 9.395967 4.384063 21 6 0 3.039302 7.615327 6.291255 22 6 0 2.290171 6.928056 7.363099 23 6 0 1.089519 5.482305 8.895293 24 6 0 1.332969 6.743735 9.357236 25 6 0 0.942545 7.293530 10.668606 26 6 0 0.246940 6.522297 11.606555 27 6 0 -0.112731 7.051929 12.832795 28 6 0 0.221339 8.374053 13.142966 29 6 0 0.915974 9.154763 12.215139 30 6 0 1.270519 8.614380 10.991003 31 6 0 -0.148889 8.927341 14.412715 32 1 0 4.414305 5.518347 0.477302 33 1 0 5.925130 8.892224 2.399031 34 1 0 0.837590 6.466770 4.694156 35 1 0 -0.579353 10.398785 4.431418 36 1 0 3.646300 8.420495 6.691198 37 1 0 0.579783 4.667509 9.386890 38 1 0 -0.019765 5.495980 11.383288 39 1 0 -0.651392 6.446382 13.552239 40 1 0 1.174720 10.179389 12.455816 41 1 0 1.808521 9.212746 10.266878 42 1 0 5.278479 8.256964 4.810786 43 1 0 5.595308 6.522923 5.016568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245426 0.000000 3 F 5.952145 5.291980 0.000000 4 O 2.845851 4.923945 4.201590 0.000000 5 H 3.744468 5.127331 4.313021 0.981533 0.000000 6 N 7.596761 7.042303 4.061449 4.797119 4.075551 7 N 5.585311 6.056006 4.040740 2.739824 1.910340 8 N 5.634131 6.204688 2.977187 2.938843 2.485777 9 N 2.562885 5.662814 5.326301 4.204120 5.167977 10 N 9.352204 11.781171 12.255300 11.749454 12.726757 11 C 6.837215 6.570849 4.512638 4.002269 3.132722 12 C 6.900965 6.794767 3.014524 4.231882 3.728301 13 C 4.671561 6.140017 2.758005 2.414681 2.476540 14 C 3.356423 4.910983 2.959440 1.379104 1.913848 15 C 3.719594 3.692245 2.415686 2.485939 2.958889 16 C 3.617363 2.337399 3.602748 2.807236 3.190436 17 C 4.738718 1.344633 3.988859 4.125593 4.397084 18 C 5.668564 2.402002 3.558839 5.043931 5.341885 19 C 5.854851 3.583087 2.339856 4.857132 5.126139 20 C 5.130054 4.058371 1.353608 3.791088 4.065936 21 C 2.869507 4.873797 3.238632 2.400724 3.214756 22 C 1.743808 5.045904 4.663663 2.908990 3.875530 23 C 1.714979 6.074154 7.059224 4.514503 5.441479 24 C 2.543202 6.206854 6.650769 4.946318 5.920661 25 C 3.989234 7.223714 7.697038 6.400944 7.377665 26 C 4.705739 8.068793 9.030511 7.372725 8.335945 27 C 6.079597 9.154811 10.070314 8.703363 9.673054 28 C 6.767562 9.480355 9.959086 9.170654 10.148275 29 C 6.299400 8.779705 8.773714 8.418610 9.386708 30 C 4.984026 7.641680 7.564638 7.034944 8.002511 31 C 8.197106 10.736974 11.213657 10.596727 11.574217 32 H 7.352316 6.863047 5.486997 4.584110 3.633211 33 H 7.406513 7.253083 2.737257 4.923377 4.573309 34 H 3.017619 2.587245 4.482197 2.439951 2.839560 35 H 6.318160 2.661424 4.490231 6.026276 6.368981 36 H 3.733877 5.619302 3.029645 3.327212 4.060541 37 H 2.444696 6.689271 8.096374 5.282415 6.154280 38 H 4.431561 8.051950 9.369302 7.234317 8.165390 39 H 6.775512 9.896177 11.083036 9.497806 10.454978 40 H 7.123146 9.273247 8.914108 9.030779 9.980978 41 H 4.918500 7.250455 6.643312 6.581230 7.521415 42 H 5.267638 6.497659 2.224010 3.351869 3.512601 43 H 4.666455 6.967223 3.798647 2.601368 2.690560 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197961 6.630658 6.149579 0.000000 10 N 15.699042 14.237250 13.664951 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339591 7.200958 14.602770 13 C 3.608953 2.433213 1.453653 4.892117 12.323439 14 C 4.483223 2.890408 2.442540 3.774917 11.368313 15 C 4.964841 3.796151 3.315163 3.604464 10.972144 16 C 5.587560 4.290229 4.232034 4.024918 11.129172 17 C 6.169034 5.236766 5.156537 4.838992 11.391653 18 C 6.433150 5.900226 5.522786 5.126496 11.274899 19 C 5.689286 5.400416 4.755107 5.072926 11.463826 20 C 4.802977 4.316399 3.554089 4.522579 11.463588 21 C 5.793159 4.353405 3.768893 2.409280 9.945547 22 C 7.090772 5.402244 5.044702 1.299100 8.870261 23 C 9.187275 7.247351 7.169100 2.303191 7.766230 24 C 9.310181 7.570332 7.251750 1.377650 6.860313 25 C 10.641267 8.983535 8.579141 2.458612 5.385868 26 C 11.817426 10.044896 9.751986 3.743086 4.826393 27 C 13.052369 11.344931 10.983767 4.878459 3.505831 28 C 13.233051 11.694413 11.182780 5.072180 2.591208 29 C 12.202718 10.805765 10.184511 4.219928 3.506298 30 C 10.875588 9.433809 8.845825 2.835775 4.827476 31 C 14.592087 13.098992 12.550692 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589356 16.196473 33 H 2.149166 3.226977 2.128962 7.345807 14.520956 34 H 5.902412 4.280991 4.497667 4.102319 11.204156 35 H 7.465420 6.981771 6.606075 5.585139 11.054956 36 H 6.046758 4.896592 4.044462 2.566619 9.704402 37 H 10.040457 8.017298 8.055456 3.346257 7.734449 38 H 11.857308 9.960628 9.809587 4.102905 5.626911 39 H 13.960273 12.182550 11.890594 5.843231 3.488283 40 H 12.521941 11.278983 10.552427 4.848529 3.489132 41 H 10.100819 8.806588 8.111349 2.457355 5.644151 42 H 3.934434 3.309109 2.068702 4.954220 12.123245 43 H 4.151322 2.778052 2.083235 5.078761 12.379462 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481924 2.538651 0.000000 14 C 4.070937 3.611989 1.516216 0.000000 15 C 4.720766 4.144330 2.695858 1.567884 0.000000 16 C 5.116651 5.057479 3.898217 2.589665 1.478453 17 C 5.835189 5.739881 4.984258 3.819893 2.449582 18 C 6.398201 5.872281 5.301031 4.368241 2.816614 19 C 5.875103 4.962028 4.502878 3.884363 2.437484 20 C 4.942815 3.921952 3.175983 2.672388 1.468807 21 C 5.500435 4.800236 2.594265 1.467412 1.580339 22 C 6.623084 6.177073 3.871059 2.617146 2.687385 23 C 8.502893 8.397758 6.064529 4.789424 4.902342 24 C 8.808821 8.382857 6.024524 4.833311 4.740915 25 C 10.211245 9.655272 7.301235 6.185123 5.972880 26 C 11.292287 10.882468 8.499201 7.339269 7.181658 27 C 12.584961 12.072764 9.697088 8.585152 8.355240 28 C 12.903029 12.175730 9.859087 8.844173 8.507848 29 C 11.977701 11.100369 8.854959 7.920835 7.522794 30 C 10.613764 9.797322 7.528341 6.552860 6.197618 31 C 14.299503 13.511047 11.215527 10.236608 9.863257 32 H 1.080588 3.137168 4.464566 4.892170 5.500701 33 H 3.150937 1.079888 2.879964 4.054607 4.431500 34 H 5.195537 5.483765 4.174834 2.766742 2.218538 35 H 7.454245 6.919434 6.345262 5.377751 3.813568 36 H 5.973415 4.902862 2.750882 2.174988 2.208851 37 H 9.268135 9.315251 7.001988 5.728585 5.882035 38 H 11.217628 11.003691 8.618401 7.404168 7.350358 39 H 13.432661 13.013992 10.621106 9.482154 9.287523 40 H 12.408052 11.373852 9.223627 8.393294 7.924367 41 H 9.942569 8.981496 6.797466 5.919166 5.502521 42 H 4.148687 2.668287 1.085138 2.174760 2.907593 43 H 3.892954 3.180776 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639016 3.742886 4.083302 3.661892 2.647706 22 C 3.118585 4.179320 4.711234 4.633641 3.880058 23 C 4.785110 5.670377 6.419458 6.697113 6.157759 24 C 4.862191 5.630176 6.080323 6.236532 5.774577 25 C 6.107517 6.701746 6.966321 7.141208 6.828491 26 C 7.155380 7.721732 8.096270 8.395816 8.118505 27 C 8.360376 8.825463 9.067468 9.361605 9.174848 28 C 8.658403 9.038555 9.058653 9.245218 9.130774 29 C 7.822699 8.191453 8.070122 8.127929 8.011537 30 C 6.521241 6.991036 6.966217 7.000469 6.782502 31 C 10.017900 10.326368 10.263138 10.451534 10.406365 32 H 5.664170 6.313782 7.002084 6.630682 5.799009 33 H 5.513561 6.103163 5.986484 4.899253 3.914116 34 H 1.081342 2.107994 3.394911 3.853556 3.427194 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477873 4.397050 4.403379 3.725547 2.718670 37 H 5.620887 6.455977 7.292209 7.671050 7.171171 38 H 7.190558 7.817552 8.373609 8.754068 8.426594 39 H 9.207557 9.664876 9.977597 10.339015 10.161649 40 H 8.326702 8.617342 8.319352 8.282144 8.232171 41 H 5.995506 6.454657 6.286921 6.171671 5.937260 42 H 4.304574 5.236326 5.258081 4.251398 2.951244 43 H 4.680610 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507575 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621471 5.702798 4.228347 32 H 6.331667 7.342576 9.050860 9.478894 10.911785 33 H 5.010776 6.458549 8.787042 8.609330 9.786105 34 H 2.952531 3.073439 4.322290 4.697491 6.032296 35 H 4.929634 5.373535 6.847123 6.424955 7.131710 36 H 1.084757 2.125537 4.475280 3.907785 4.939647 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759964 4.148527 6.475285 6.207022 7.351366 43 H 3.057996 4.073607 6.035688 6.087503 7.361221 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926237 13.247798 13.643865 12.776488 11.402049 33 H 11.074155 12.194503 12.175133 11.023454 9.775714 34 H 6.937810 8.214802 8.683310 7.987279 6.667078 35 H 8.197104 9.055513 8.979516 8.023086 7.045160 36 H 6.270530 7.329564 7.304644 6.205461 4.916324 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631798 9.740117 9.747491 8.640713 7.374725 43 H 8.487224 9.693037 9.916883 8.980099 7.666281 31 32 33 34 35 31 C 0.000000 32 H 15.054558 0.000000 33 H 13.461930 4.166375 0.000000 34 H 10.073625 5.610192 6.085515 0.000000 35 H 10.098353 8.024359 6.979156 4.187780 0.000000 36 H 8.618711 6.901072 4.882448 3.961574 5.184243 37 H 6.628427 9.736952 9.759669 5.032450 7.664713 38 H 4.579120 11.772935 11.295713 6.813367 8.525206 39 H 2.673590 14.052633 13.176753 8.982377 9.940626 40 H 2.673766 13.255376 11.196522 8.610490 8.216804 41 H 4.593569 10.783065 8.885506 6.287949 6.415701 42 H 11.050012 5.198644 2.576486 4.789560 6.248641 43 H 11.272294 4.796757 3.545966 4.768960 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243084 0.000000 39 H 8.333136 4.693646 2.450829 0.000000 40 H 6.514079 6.336646 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289913 4.949499 2.475389 42 H 2.495336 7.476808 8.882128 10.717022 8.887239 43 H 3.194339 6.906357 8.550952 10.577561 9.394347 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010040 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201948 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3970345428 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000033 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2292 1461. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000993 0.000000121 -0.000000460 2 9 0.000000582 0.000001881 -0.000000473 3 9 0.000001206 -0.000000133 0.000000706 4 8 -0.000000422 -0.000000078 -0.000000213 5 1 -0.000000442 0.000000053 -0.000000185 6 7 0.000000891 -0.000000181 0.000000367 7 7 0.000000039 0.000000029 0.000000008 8 7 0.000000287 -0.000000377 0.000000242 9 7 -0.000000277 -0.000000239 -0.000000042 10 7 -0.000000614 -0.000000686 -0.000000365 11 6 0.000000296 -0.000000066 0.000000164 12 6 0.000001069 -0.000000510 0.000000866 13 6 0.000000268 -0.000000668 0.000000495 14 6 -0.000000019 -0.000000164 0.000000054 15 6 0.000000672 0.000000338 0.000000166 16 6 0.000000349 0.000000910 -0.000000229 17 6 0.000000725 0.000001425 -0.000000197 18 6 0.000001312 0.000001272 0.000000090 19 6 0.000001543 0.000000634 0.000000435 20 6 0.000001214 0.000000448 0.000000286 21 6 0.000000046 -0.000000260 0.000000179 22 6 -0.000000223 -0.000000115 -0.000000138 23 6 -0.000001096 0.000000074 -0.000000497 24 6 -0.000000803 -0.000000179 -0.000000317 25 6 -0.000000705 -0.000000217 -0.000000236 26 6 -0.000001148 -0.000000113 -0.000000521 27 6 -0.000001155 -0.000000175 -0.000000486 28 6 -0.000000723 -0.000000442 -0.000000167 29 6 -0.000000210 -0.000000489 0.000000109 30 6 -0.000000250 -0.000000457 0.000000027 31 6 -0.000000682 -0.000000326 0.000000189 32 1 0.000000170 0.000000331 -0.000000071 33 1 0.000001232 -0.000000654 0.000000828 34 1 -0.000000121 0.000000903 -0.000000419 35 1 0.000001536 0.000001600 0.000000153 36 1 0.000000368 -0.000000550 0.000000387 37 1 -0.000001599 0.000000158 -0.000000816 38 1 -0.000001569 0.000000007 -0.000000757 39 1 -0.000001535 -0.000000132 -0.000000675 40 1 0.000000147 -0.000000641 0.000000317 41 1 0.000000122 -0.000000475 0.000000250 42 1 0.000000601 -0.000000850 0.000000614 43 1 -0.000000089 -0.000001006 0.000000330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 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 0.000000053 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 25 26 71 DE= 4.50D-11 DEPred=-1.92D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00179 0.00256 0.00359 0.00962 Eigenvalues --- 0.01233 0.01497 0.01518 0.01541 0.01822 Eigenvalues --- 0.01855 0.01920 0.01969 0.02049 0.02104 Eigenvalues --- 0.02125 0.02170 0.02173 0.02195 0.02210 Eigenvalues --- 0.02224 0.02234 0.02239 0.02251 0.02390 Eigenvalues --- 0.02455 0.02532 0.02593 0.02631 0.02743 Eigenvalues --- 0.02855 0.03675 0.04389 0.05328 0.05635 Eigenvalues --- 0.05721 0.05870 0.06695 0.06720 0.07545 Eigenvalues --- 0.08134 0.08543 0.09136 0.10265 0.12560 Eigenvalues --- 0.13005 0.14528 0.15836 0.15911 0.15968 Eigenvalues --- 0.15990 0.16001 0.16007 0.16016 0.16105 Eigenvalues --- 0.16745 0.17663 0.20069 0.20684 0.21170 Eigenvalues --- 0.22046 0.22687 0.22905 0.23022 0.23974 Eigenvalues --- 0.24284 0.24344 0.24363 0.24595 0.25010 Eigenvalues --- 0.25217 0.25817 0.25993 0.27178 0.28086 Eigenvalues --- 0.29219 0.30133 0.30771 0.31900 0.32462 Eigenvalues --- 0.33360 0.34174 0.34416 0.35019 0.35060 Eigenvalues --- 0.35284 0.35340 0.35401 0.35439 0.35476 Eigenvalues --- 0.35552 0.35602 0.35730 0.35830 0.35938 Eigenvalues --- 0.36047 0.36238 0.36875 0.40511 0.42336 Eigenvalues --- 0.42757 0.43882 0.44299 0.46053 0.46461 Eigenvalues --- 0.46927 0.47906 0.48431 0.49315 0.50140 Eigenvalues --- 0.51063 0.51435 0.52504 0.52936 0.53531 Eigenvalues --- 0.55040 0.56429 0.57115 0.59033 0.61271 Eigenvalues --- 0.65018 0.67936 1.33390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.44487557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.61276802D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00001 -0.00001 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90189 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00001 -0.00001 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00001 0.00001 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00001 -0.00001 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00001 -0.00001 3.13998 D5 -0.81321 -0.00000 0.00000 -0.00001 -0.00001 -0.81323 D6 1.73370 0.00000 0.00000 -0.00001 -0.00001 1.73369 D7 2.95470 -0.00000 0.00000 -0.00001 -0.00001 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00001 0.00001 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87107 0.00000 0.00000 0.00003 0.00003 -0.87104 D21 -3.02770 0.00000 0.00000 0.00003 0.00003 -3.02767 D22 1.18538 0.00000 0.00000 0.00003 0.00003 1.18541 D23 2.25187 0.00000 0.00000 0.00004 0.00004 2.25191 D24 0.09524 0.00000 0.00000 0.00004 0.00004 0.09528 D25 -1.97487 0.00000 0.00000 0.00004 0.00004 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00001 0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00001 0.00001 -2.56370 D41 2.45040 -0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00001 0.00001 -0.07508 D43 0.10047 0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67370 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32128 -0.00000 0.00000 -0.00002 -0.00002 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03127 -0.00000 0.00000 0.00002 0.00002 0.03129 D54 3.04261 -0.00000 0.00000 0.00002 0.00002 3.04262 D55 -2.52025 -0.00000 0.00000 0.00002 0.00002 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19203 0.00000 0.00000 0.00003 0.00003 1.19206 D58 -2.07981 0.00000 0.00000 0.00002 0.00002 -2.07979 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00001 0.00001 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 -0.00000 0.00000 -0.00001 -0.00001 -0.24019 D75 -0.09144 0.00000 0.00000 0.00004 0.00004 -0.09140 D76 3.02307 0.00000 0.00000 0.00004 0.00004 3.02311 D77 1.24748 0.00000 0.00000 0.00003 0.00003 1.24751 D78 -1.92120 0.00000 0.00000 0.00003 0.00003 -1.92116 D79 -2.68800 0.00000 0.00000 0.00004 0.00004 -2.68797 D80 0.42651 0.00000 0.00000 0.00003 0.00003 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D84 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14154 -0.00000 0.00000 0.00004 0.00004 -3.14150 D86 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D87 -0.00063 0.00000 0.00000 0.00004 0.00004 -0.00059 D88 3.14095 0.00000 0.00000 0.00005 0.00005 3.14099 D89 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.955915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732456 5.276431 7.318767 2 9 0 -1.124403 7.878746 3.771796 3 9 0 3.833950 9.718390 3.960059 4 8 0 3.139065 5.677518 4.877575 5 1 0 3.376397 5.429723 3.957968 6 7 0 5.319160 7.406053 0.969658 7 7 0 4.495476 6.001706 2.519258 8 7 0 4.997227 7.112986 3.110239 9 7 0 2.016847 7.547581 8.471755 10 7 0 -0.447722 9.373968 15.437924 11 6 0 4.708866 6.227692 1.237352 12 6 0 5.478525 7.936187 2.169391 13 6 0 4.933970 7.260228 4.555032 14 6 0 3.530278 6.987445 5.059162 15 6 0 2.380744 8.044587 4.920331 16 6 0 1.044459 7.520413 4.566195 17 6 0 0.090687 8.348062 4.105470 18 6 0 0.283331 9.778616 4.194165 19 6 0 1.558823 10.217534 4.182727 20 6 0 2.589562 9.395966 4.384080 21 6 0 3.039337 7.615310 6.291259 22 6 0 2.290208 6.928040 7.363105 23 6 0 1.089567 5.482285 8.895305 24 6 0 1.332997 6.743722 9.357239 25 6 0 0.942551 7.293525 10.668598 26 6 0 0.246990 6.522276 11.606567 27 6 0 -0.112708 7.051917 12.832795 28 6 0 0.221291 8.374066 13.142935 29 6 0 0.915884 9.154792 12.215089 30 6 0 1.270456 8.614400 10.990965 31 6 0 -0.148966 8.927364 14.412671 32 1 0 4.414224 5.518379 0.477265 33 1 0 5.925191 8.892179 2.399018 34 1 0 0.837588 6.466789 4.694190 35 1 0 -0.579312 10.398826 4.431546 36 1 0 3.646350 8.420468 6.691201 37 1 0 0.579834 4.667488 9.386904 38 1 0 -0.019658 5.495938 11.383325 39 1 0 -0.651335 6.446357 13.552253 40 1 0 1.174576 10.179437 12.455742 41 1 0 1.808424 9.212778 10.266825 42 1 0 5.278496 8.256937 4.810765 43 1 0 5.595314 6.522892 5.016532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245445 0.000000 3 F 5.952159 5.291975 0.000000 4 O 2.845846 4.923953 4.201589 0.000000 5 H 3.744464 5.127335 4.313007 0.981533 0.000000 6 N 7.596770 7.042365 4.061434 4.797130 4.075562 7 N 5.585301 6.056003 4.040701 2.739819 1.910338 8 N 5.634126 6.204708 2.977169 2.938845 2.485782 9 N 2.562885 5.662751 5.326320 4.204121 5.167976 10 N 9.352203 11.781008 12.255315 11.749458 12.726758 11 C 6.837216 6.570876 4.512603 4.002274 3.132727 12 C 6.900972 6.794826 3.014526 4.231893 3.728313 13 C 4.671550 6.140025 2.758006 2.414682 2.476544 14 C 3.356418 4.910986 2.959444 1.379104 1.913847 15 C 3.719605 3.692247 2.415688 2.485939 2.958882 16 C 3.617381 2.337399 3.602744 2.807239 3.190433 17 C 4.738734 1.344633 3.988855 4.125598 4.397084 18 C 5.668578 2.402003 3.558839 5.043935 5.341884 19 C 5.854861 3.583085 2.339856 4.857131 5.126132 20 C 5.130067 4.058372 1.353607 3.791087 4.065927 21 C 2.869506 4.873790 3.238649 2.400726 3.214755 22 C 1.743808 5.045881 4.663681 2.908990 3.875529 23 C 1.714979 6.074129 7.059241 4.514500 5.441475 24 C 2.543202 6.206792 6.650787 4.946318 5.920659 25 C 3.989234 7.223619 7.697056 6.400945 7.377664 26 C 4.705738 8.068728 9.030533 7.372723 8.335942 27 C 6.079596 9.154720 10.070335 8.703363 9.673052 28 C 6.767562 9.480216 9.959103 9.170657 10.148274 29 C 6.299400 8.779537 8.773727 8.418615 9.386710 30 C 4.984026 7.641528 7.564651 7.034949 8.002512 31 C 8.197105 10.736820 11.213673 10.596731 11.574217 32 H 7.352317 6.863064 5.486954 4.584113 3.633213 33 H 7.406523 7.253160 2.737291 4.923392 4.573323 34 H 3.017639 2.587246 4.482192 2.439954 2.839556 35 H 6.318168 2.661428 4.490231 6.026277 6.368979 36 H 3.733872 5.619295 3.029676 3.327213 4.060542 37 H 2.444696 6.689248 8.096390 5.282411 6.154276 38 H 4.431560 8.051932 9.369326 7.234313 8.165385 39 H 6.775510 9.896105 11.083058 9.497804 10.454974 40 H 7.123146 9.273047 8.914116 9.030786 9.980980 41 H 4.918501 7.250278 6.643320 6.581237 7.521418 42 H 5.267627 6.497661 2.224019 3.351870 3.512604 43 H 4.666436 6.967231 3.798650 2.601370 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630653 6.149585 0.000000 10 N 15.699056 14.237251 13.664967 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200974 14.602794 13 C 3.608953 2.433215 1.453654 4.892126 12.323468 14 C 4.483233 2.890399 2.442540 3.774919 11.368319 15 C 4.964860 3.796131 3.315162 3.604449 10.972112 16 C 5.587596 4.290215 4.232042 4.024882 11.129095 17 C 6.169087 5.236757 5.156553 4.838937 11.391527 18 C 6.433202 5.900215 5.522798 5.126439 11.274763 19 C 5.689321 5.400395 4.755110 5.072889 11.463738 20 C 4.802992 4.316373 3.554085 4.522568 11.463553 21 C 5.793170 4.353396 3.768893 2.409281 9.945549 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187286 7.247344 7.169099 2.303191 7.766230 24 C 9.310193 7.570327 7.251755 1.377650 6.860313 25 C 10.641279 8.983531 8.579149 2.458613 5.385868 26 C 11.817437 10.044890 9.751989 3.743086 4.826393 27 C 13.052380 11.344927 10.983773 4.878459 3.505831 28 C 13.233064 11.694412 11.182794 5.072181 2.591208 29 C 12.202731 10.805766 10.184529 4.219929 3.506298 30 C 10.875601 9.433809 8.845841 2.835775 4.827476 31 C 14.592100 13.098992 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345831 14.520992 34 H 5.902443 4.280978 4.497673 4.102287 11.204086 35 H 7.465476 6.981761 6.606087 5.585064 11.054774 36 H 6.046767 4.896584 4.044461 2.566629 9.704419 37 H 10.040467 8.017291 8.055454 3.346257 7.734447 38 H 11.857317 9.960619 9.809584 4.102905 5.626911 39 H 13.960284 12.182544 11.890598 5.843231 3.488283 40 H 12.521955 11.278986 10.552450 4.848530 3.489132 41 H 10.100834 8.806591 8.111370 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954230 12.123277 43 H 4.151315 2.778067 2.083236 5.078778 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481926 2.538650 0.000000 14 C 4.070938 3.612002 1.516216 0.000000 15 C 4.720762 4.144354 2.695854 1.567881 0.000000 16 C 5.116660 5.057517 3.898220 2.589665 1.478454 17 C 5.835208 5.739934 4.984264 3.819894 2.449583 18 C 6.398217 5.872334 5.301033 4.368240 2.816614 19 C 5.875104 4.962069 4.502875 3.884359 2.437480 20 C 4.942803 3.921978 3.175980 2.672387 1.468807 21 C 5.500436 4.800250 2.594263 1.467413 1.580338 22 C 6.623084 6.177086 3.871059 2.617146 2.687381 23 C 8.502894 8.397768 6.064527 4.789422 4.902341 24 C 8.808822 8.382871 6.024531 4.833312 4.740904 25 C 10.211246 9.655289 7.301249 6.185126 5.972861 26 C 11.292287 10.882481 8.499206 7.339269 7.181650 27 C 12.584961 12.072780 9.697099 8.585154 8.355226 28 C 12.903029 12.175751 9.859110 8.844178 8.507820 29 C 11.977702 11.100394 8.854991 7.920842 7.522757 30 C 10.613765 9.797346 7.528370 6.552866 6.197582 31 C 14.299504 13.511069 11.215553 10.236613 9.863227 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879961 4.054626 4.431539 34 H 5.195545 5.483798 4.174836 2.766742 2.218539 35 H 7.454265 6.919489 6.345260 5.377746 3.813566 36 H 5.973415 4.902873 2.750880 2.174989 2.208852 37 H 9.268136 9.315259 7.001985 5.728583 5.882036 38 H 11.217628 11.003700 8.618395 7.404166 7.350363 39 H 13.432661 13.014005 10.621112 9.482155 9.287515 40 H 12.408053 11.373881 9.223668 8.393303 7.924320 41 H 9.942570 8.981524 6.797505 5.919175 5.502474 42 H 4.148686 2.668285 1.085139 2.174760 2.907588 43 H 3.892960 3.180763 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742879 4.083291 3.661884 2.647709 22 C 3.118573 4.179300 4.711212 4.633627 3.880059 23 C 4.785101 5.670358 6.419439 6.697102 6.157762 24 C 4.862160 5.630126 6.080272 6.236500 5.774570 25 C 6.107469 6.701670 6.966242 7.141158 6.828475 26 C 7.155353 7.721683 8.096220 8.395787 8.118501 27 C 8.360335 8.825394 9.067396 9.361561 9.174837 28 C 8.658336 9.038446 9.058537 9.245144 9.130746 29 C 7.822615 8.191318 8.069975 8.127831 8.011496 30 C 6.521161 6.990911 6.966082 7.000378 6.782464 31 C 10.017827 10.326249 10.263010 10.451451 10.406333 32 H 5.664169 6.313791 7.002089 6.630673 5.798989 33 H 5.513614 6.103235 5.986561 4.899321 3.914165 34 H 1.081343 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324116 36 H 3.477871 4.397044 4.403369 3.725541 2.718677 37 H 5.620880 6.455961 7.292193 7.671042 7.171176 38 H 7.190556 7.817542 8.373598 8.754066 8.426605 39 H 9.207527 9.664823 9.977543 10.338984 10.161644 40 H 8.326601 8.617180 8.319172 8.282021 8.232116 41 H 5.995408 6.454507 6.286755 6.171555 5.937207 42 H 4.304573 5.236326 5.258078 4.251392 2.951239 43 H 4.680613 5.870452 6.284361 5.535239 4.205840 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406023 3.776843 2.419855 28 C 7.447319 6.306968 5.211397 4.269122 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119996 4.128568 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050859 9.478890 10.911780 33 H 5.010797 6.458568 8.787057 8.609352 9.786131 34 H 2.952529 3.073429 4.322280 4.697461 6.032252 35 H 4.929616 5.373504 6.847093 6.424886 7.131605 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894673 4.629250 3.402382 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759960 4.148526 6.475283 6.207029 7.351381 43 H 3.057994 4.073607 6.035686 6.087516 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643857 12.776479 11.402040 33 H 11.074176 12.194528 12.175166 11.023492 9.775749 34 H 6.937784 8.214763 8.683249 7.987203 6.667007 35 H 8.197033 9.055414 8.979361 8.022891 7.044984 36 H 6.270535 7.329572 7.304659 6.205483 4.916345 37 H 2.911688 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082518 42 H 8.631804 9.740130 9.747517 8.640749 7.374757 43 H 8.487234 9.693058 9.916925 8.980156 7.666333 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461964 4.166375 0.000000 34 H 10.073559 5.610193 6.085559 0.000000 35 H 10.098181 8.024370 6.979234 4.187780 0.000000 36 H 8.618728 6.901069 4.882465 3.961572 5.184223 37 H 6.628426 9.736952 9.759682 5.032443 7.664687 38 H 4.579120 11.772934 11.295727 6.813365 8.525184 39 H 2.673591 14.052628 13.176775 8.982349 9.940549 40 H 2.673766 13.255365 11.196565 8.610401 8.216567 41 H 4.593569 10.783055 8.885547 6.287865 6.415488 42 H 11.050042 5.198643 2.576484 4.789560 6.248633 43 H 11.272341 4.796766 3.545944 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633891 2.243083 0.000000 39 H 8.333142 4.693644 2.450829 0.000000 40 H 6.514105 6.336645 4.950902 4.297927 0.000000 41 H 4.097660 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882122 10.717030 8.887285 43 H 3.194335 6.906354 8.550942 10.577572 9.394418 41 42 43 41 H 0.000000 42 H 6.536331 0.000000 43 H 7.010107 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982682130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000011 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1211 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 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 -0.000001025 0.000000072 -0.000000573 2 9 0.000000584 0.000001887 -0.000000468 3 9 0.000001401 -0.000000072 0.000000654 4 8 -0.000000532 -0.000000031 -0.000000101 5 1 -0.000000381 0.000000053 -0.000000312 6 7 0.000000839 -0.000000176 0.000000411 7 7 0.000000154 -0.000000142 0.000000095 8 7 0.000000479 -0.000000411 0.000000437 9 7 -0.000000327 -0.000000252 0.000000053 10 7 -0.000000539 -0.000000770 -0.000000450 11 6 0.000000289 0.000000057 0.000000127 12 6 0.000000850 -0.000000437 0.000000700 13 6 0.000000196 -0.000000734 0.000000305 14 6 0.000000422 0.000000040 0.000000013 15 6 0.000000108 0.000000041 0.000000045 16 6 0.000000461 0.000000855 -0.000000134 17 6 0.000000779 0.000001606 -0.000000207 18 6 0.000001196 0.000000967 0.000000161 19 6 0.000001482 0.000001048 0.000000262 20 6 0.000001210 0.000000278 0.000000595 21 6 0.000000042 -0.000000365 0.000000258 22 6 -0.000000377 -0.000000200 -0.000000094 23 6 -0.000001182 0.000000108 -0.000000620 24 6 -0.000000652 -0.000000044 -0.000000310 25 6 -0.000000727 -0.000000186 -0.000000259 26 6 -0.000001186 -0.000000078 -0.000000515 27 6 -0.000001142 -0.000000133 -0.000000503 28 6 -0.000000722 -0.000000436 -0.000000114 29 6 -0.000000254 -0.000000558 0.000000138 30 6 -0.000000223 -0.000000464 0.000000042 31 6 -0.000000732 -0.000000242 0.000000227 32 1 0.000000227 0.000000306 -0.000000055 33 1 0.000001258 -0.000000636 0.000000817 34 1 -0.000000106 0.000000986 -0.000000419 35 1 0.000001567 0.000001604 0.000000071 36 1 0.000000394 -0.000000483 0.000000350 37 1 -0.000001544 0.000000143 -0.000000819 38 1 -0.000001571 0.000000034 -0.000000747 39 1 -0.000001541 -0.000000118 -0.000000659 40 1 0.000000185 -0.000000659 0.000000354 41 1 0.000000142 -0.000000502 0.000000252 42 1 0.000000610 -0.000000890 0.000000643 43 1 -0.000000113 -0.000001067 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001887 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 0.000000436 RMS 0.000000057 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 72 DE= -1.36D-10 DEPred=-2.96D-11 R= 4.62D+00 Trust test= 4.62D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00187 0.00278 0.00348 0.00965 Eigenvalues --- 0.01230 0.01502 0.01524 0.01540 0.01822 Eigenvalues --- 0.01858 0.01923 0.01967 0.02052 0.02104 Eigenvalues --- 0.02124 0.02169 0.02172 0.02201 0.02213 Eigenvalues --- 0.02223 0.02234 0.02241 0.02249 0.02391 Eigenvalues --- 0.02462 0.02535 0.02596 0.02631 0.02732 Eigenvalues --- 0.02864 0.03672 0.04309 0.05330 0.05633 Eigenvalues --- 0.05722 0.05876 0.06672 0.06723 0.07550 Eigenvalues --- 0.08146 0.08554 0.09142 0.10244 0.12556 Eigenvalues --- 0.13038 0.14598 0.15836 0.15918 0.15971 Eigenvalues --- 0.15990 0.16001 0.16008 0.16017 0.16108 Eigenvalues --- 0.16766 0.17641 0.20101 0.20710 0.21192 Eigenvalues --- 0.22048 0.22688 0.22923 0.23054 0.23974 Eigenvalues --- 0.24276 0.24349 0.24373 0.24598 0.25010 Eigenvalues --- 0.25217 0.25825 0.26023 0.27258 0.28120 Eigenvalues --- 0.29295 0.30151 0.30853 0.31921 0.32473 Eigenvalues --- 0.33384 0.34202 0.34425 0.35022 0.35062 Eigenvalues --- 0.35285 0.35341 0.35398 0.35443 0.35476 Eigenvalues --- 0.35551 0.35609 0.35734 0.35832 0.35945 Eigenvalues --- 0.36055 0.36240 0.36913 0.40511 0.42335 Eigenvalues --- 0.42758 0.43799 0.44387 0.46053 0.46498 Eigenvalues --- 0.46928 0.47935 0.48442 0.49362 0.50177 Eigenvalues --- 0.51048 0.51589 0.52503 0.52933 0.53504 Eigenvalues --- 0.55074 0.56426 0.57112 0.59046 0.61256 Eigenvalues --- 0.65024 0.67932 1.34768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-4.40764154D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23327 0.76673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13998 0.00000 0.00001 -0.00000 0.00001 3.13999 D5 -0.81323 -0.00000 0.00001 -0.00001 0.00000 -0.81323 D6 1.73369 0.00000 0.00001 -0.00001 -0.00000 1.73369 D7 2.95469 -0.00000 0.00001 -0.00001 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00001 0.00001 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00001 -0.00001 0.00000 -3.12956 D19 0.01006 0.00000 0.00001 -0.00001 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00002 0.00002 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00002 0.00002 -0.00000 -3.02767 D22 1.18541 -0.00000 -0.00002 0.00002 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00003 0.00003 -0.00000 2.25191 D24 0.09528 -0.00000 -0.00003 0.00003 -0.00001 0.09528 D25 -1.97483 -0.00000 -0.00003 0.00003 -0.00001 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00001 0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00001 0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00001 0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00001 -0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00001 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00001 -0.00000 0.00000 0.30299 D49 -0.25773 0.00000 0.00001 -0.00000 0.00000 -0.25772 D50 2.89830 0.00000 0.00001 -0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00001 -0.00001 0.00001 2.32127 D52 -0.80589 -0.00000 0.00001 -0.00000 0.00001 -0.80588 D53 0.03129 0.00000 -0.00002 0.00001 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00001 0.00001 -0.00001 3.04262 D55 -2.52023 -0.00000 -0.00001 0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00001 0.00000 -0.00001 0.49110 D57 1.19206 -0.00000 -0.00002 0.00001 -0.00001 1.19205 D58 -2.07979 -0.00000 -0.00002 0.00001 -0.00001 -2.07980 D59 -0.21469 -0.00000 -0.00001 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00001 0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00001 0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 0.00000 0.00001 -0.00000 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00003 0.00002 -0.00001 -0.09141 D76 3.02311 -0.00000 -0.00003 0.00002 -0.00001 3.02310 D77 1.24751 -0.00000 -0.00003 0.00002 -0.00001 1.24750 D78 -1.92116 -0.00000 -0.00002 0.00002 -0.00001 -1.92117 D79 -2.68797 -0.00000 -0.00003 0.00002 -0.00001 -2.68798 D80 0.42654 -0.00000 -0.00003 0.00002 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00001 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00001 -0.00000 -0.00001 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14150 -0.00000 -0.00003 -0.00002 -0.00005 -3.14155 D86 0.00008 -0.00000 -0.00003 -0.00002 -0.00005 0.00003 D87 -0.00059 -0.00000 -0.00003 -0.00002 -0.00005 -0.00064 D88 3.14099 -0.00000 -0.00004 -0.00001 -0.00005 3.14094 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 -0.00000 -0.00001 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.445968D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732457 5.276433 7.318769 2 9 0 -1.124402 7.878710 3.771773 3 9 0 3.833937 9.718397 3.960067 4 8 0 3.139075 5.677520 4.877581 5 1 0 3.376409 5.429723 3.957975 6 7 0 5.319157 7.406063 0.969661 7 7 0 4.495488 6.001711 2.519264 8 7 0 4.997229 7.112997 3.110243 9 7 0 2.016845 7.547584 8.471756 10 7 0 -0.447702 9.373964 15.437935 11 6 0 4.708874 6.227697 1.237357 12 6 0 5.478518 7.936201 2.169394 13 6 0 4.933970 7.260240 4.555036 14 6 0 3.530278 6.987450 5.059165 15 6 0 2.380736 8.044584 4.920328 16 6 0 1.044458 7.520398 4.566188 17 6 0 0.090682 8.348037 4.105452 18 6 0 0.283314 9.778593 4.194141 19 6 0 1.558803 10.217523 4.182709 20 6 0 2.589547 9.395963 4.384075 21 6 0 3.039330 7.615316 6.291259 22 6 0 2.290206 6.928044 7.363106 23 6 0 1.089569 5.482287 8.895308 24 6 0 1.332996 6.743725 9.357240 25 6 0 0.942552 7.293527 10.668601 26 6 0 0.246944 6.522295 11.606549 27 6 0 -0.112749 7.051935 12.832779 28 6 0 0.221302 8.374066 13.142942 29 6 0 0.915941 9.154775 12.215116 30 6 0 1.270508 8.614384 10.990990 31 6 0 -0.148950 8.927362 14.412680 32 1 0 4.414239 5.518380 0.477271 33 1 0 5.925175 8.892197 2.399019 34 1 0 0.837594 6.466774 4.694188 35 1 0 -0.579335 10.398797 4.431510 36 1 0 3.646336 8.420480 6.691198 37 1 0 0.579842 4.667488 9.386909 38 1 0 -0.019748 5.495974 11.383287 39 1 0 -0.651413 6.446389 13.552221 40 1 0 1.174672 10.179406 12.455786 41 1 0 1.808511 9.212750 10.266866 42 1 0 5.278490 8.256951 4.810768 43 1 0 5.595317 6.522909 5.016537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127329 4.313011 0.981533 0.000000 6 N 7.596770 7.042349 4.061440 4.797130 4.075562 7 N 5.585304 6.055994 4.040709 2.739821 1.910339 8 N 5.634127 6.204700 2.977174 2.938845 2.485782 9 N 2.562885 5.662766 5.326311 4.204121 5.167976 10 N 9.352203 11.781046 12.255306 11.749457 12.726757 11 C 6.837217 6.570861 4.512611 4.002274 3.132728 12 C 6.900971 6.794813 3.014529 4.231892 3.728313 13 C 4.671552 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910984 2.959442 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958882 16 C 3.617378 2.337399 3.602746 2.807238 3.190430 17 C 4.738732 1.344633 3.988857 4.125596 4.397080 18 C 5.668577 2.402003 3.558839 5.043933 5.341880 19 C 5.854860 3.583086 2.339856 4.857131 5.126131 20 C 5.130064 4.058372 1.353607 3.791088 4.065928 21 C 2.869506 4.873792 3.238643 2.400725 3.214755 22 C 1.743808 5.045888 4.663674 2.908990 3.875529 23 C 1.714979 6.074135 7.059234 4.514501 5.441476 24 C 2.543202 6.206806 6.650779 4.946318 5.920659 25 C 3.989234 7.223640 7.697046 6.400945 7.377664 26 C 4.705738 8.068715 9.030519 7.372725 8.335943 27 C 6.079597 9.154716 10.070321 8.703364 9.673053 28 C 6.767562 9.480248 9.959093 9.170656 10.148274 29 C 6.299400 8.779600 8.773722 8.418613 9.386709 30 C 4.984026 7.641590 7.564647 7.034947 8.002511 31 C 8.197106 10.736856 11.213663 10.596730 11.574217 32 H 7.352319 6.863049 5.486963 4.584114 3.633215 33 H 7.406523 7.253147 2.737290 4.923390 4.573322 34 H 3.017634 2.587245 4.482194 2.439953 2.839554 35 H 6.318169 2.661427 4.490231 6.026277 6.368976 36 H 3.733873 5.619297 3.029664 3.327213 4.060541 37 H 2.444696 6.689256 8.096384 5.282412 6.154276 38 H 4.431560 8.051884 9.369309 7.234316 8.165386 39 H 6.775511 9.896081 11.083042 9.497806 10.454976 40 H 7.123146 9.273135 8.914116 9.030783 9.980979 41 H 4.918500 7.250370 6.643323 6.581233 7.521416 42 H 5.267629 6.497661 2.224017 3.351869 3.512604 43 H 4.666441 6.967228 3.798650 2.601368 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630653 6.149584 0.000000 10 N 15.699052 14.237250 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200971 14.602789 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483231 2.890400 2.442540 3.774918 11.368317 15 C 4.964856 3.796131 3.315161 3.604452 10.972118 16 C 5.587587 4.290212 4.232038 4.024890 11.129112 17 C 6.169072 5.236750 5.156546 4.838951 11.391557 18 C 6.433186 5.900208 5.522792 5.126453 11.274796 19 C 5.689310 5.400392 4.755106 5.072898 11.463759 20 C 4.802988 4.316374 3.554084 4.522569 11.463559 21 C 5.793168 4.353396 3.768892 2.409281 9.945548 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247346 7.169100 2.303191 7.766230 24 C 9.310191 7.570328 7.251754 1.377650 6.860313 25 C 10.641276 8.983531 8.579147 2.458612 5.385868 26 C 11.817435 10.044893 9.751992 3.743086 4.826393 27 C 13.052378 11.344929 10.983775 4.878459 3.505831 28 C 13.233061 11.694411 11.182791 5.072181 2.591208 29 C 12.202728 10.805763 10.184522 4.219928 3.506298 30 C 10.875598 9.433806 8.845834 2.835775 4.827476 31 C 14.592097 13.098992 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345827 14.520985 34 H 5.902438 4.280977 4.497671 4.102293 11.204100 35 H 7.465459 6.981754 6.606081 5.585083 11.054818 36 H 6.046764 4.896585 4.044461 2.566627 9.704416 37 H 10.040466 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960624 9.809591 4.102905 5.626910 39 H 13.960282 12.182548 11.890602 5.843231 3.488282 40 H 12.521951 11.278982 10.552440 4.848529 3.489133 41 H 10.100830 8.806586 8.111358 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123270 43 H 4.151316 2.778065 2.083236 5.078776 12.379505 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720760 4.144350 2.695855 1.567882 0.000000 16 C 5.116653 5.057510 3.898219 2.589665 1.478454 17 C 5.835196 5.739923 4.984262 3.819894 2.449583 18 C 6.398204 5.872321 5.301032 4.368240 2.816614 19 C 5.875096 4.962060 4.502876 3.884360 2.437482 20 C 4.942802 3.921974 3.175982 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177084 3.871060 2.617146 2.687382 23 C 8.502894 8.397767 6.064528 4.789423 4.902341 24 C 8.808822 8.382869 6.024531 4.833312 4.740906 25 C 10.211245 9.655286 7.301247 6.185126 5.972864 26 C 11.292287 10.882481 8.499212 7.339270 7.181642 27 C 12.584961 12.072779 9.697103 8.585155 8.355220 28 C 12.903028 12.175746 9.859106 8.844177 8.507825 29 C 11.977701 11.100386 8.854979 7.920839 7.522771 30 C 10.613764 9.797338 7.528357 6.552864 6.197598 31 C 14.299503 13.511064 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079889 2.879962 4.054623 4.431534 34 H 5.195541 5.483793 4.174836 2.766742 2.218538 35 H 7.454251 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750881 2.174989 2.208851 37 H 9.268137 9.315259 7.001985 5.728584 5.882036 38 H 11.217628 11.003703 8.618409 7.404168 7.350346 39 H 13.432661 13.014006 10.621120 9.482156 9.287504 40 H 12.408051 11.373871 9.223649 8.393299 7.924342 41 H 9.942568 8.981513 6.797484 5.919171 5.502501 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180764 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647709 22 C 3.118577 4.179306 4.711219 4.633632 3.880059 23 C 4.785103 5.670363 6.419444 6.697105 6.157761 24 C 4.862166 5.630137 6.080284 6.236508 5.774570 25 C 6.107479 6.701686 6.966260 7.141169 6.828477 26 C 7.155342 7.721671 8.096209 8.395777 8.118490 27 C 8.360330 8.825390 9.067393 9.361557 9.174828 28 C 8.658350 9.038471 9.058564 9.245161 9.130750 29 C 7.822647 8.191370 8.070032 8.127869 8.011513 30 C 6.521195 6.990963 6.966139 7.000418 6.782481 31 C 10.017843 10.326277 10.263040 10.451471 10.406338 32 H 5.664163 6.313778 7.002076 6.630666 5.798988 33 H 5.513606 6.103223 5.986548 4.899310 3.914159 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718674 37 H 5.620882 6.455967 7.292199 7.671046 7.171174 38 H 7.190526 7.817503 8.373560 8.754037 8.426583 39 H 9.207511 9.664803 9.977523 10.338968 10.161629 40 H 8.326646 8.617252 8.319252 8.282078 8.232143 41 H 5.995461 6.454586 6.286843 6.171619 5.937239 42 H 4.304574 5.236327 5.258080 4.251396 2.951242 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010794 6.458565 8.787056 8.609349 9.786126 34 H 2.952529 3.073431 4.322281 4.697466 6.032259 35 H 4.929622 5.373514 6.847102 6.424903 7.131630 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402382 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207028 7.351378 43 H 3.057996 4.073608 6.035688 6.087516 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402042 33 H 11.074175 12.194525 12.175159 11.023481 9.775739 34 H 6.937772 8.214757 8.683261 7.987231 6.667035 35 H 8.197023 9.055413 8.979399 8.022965 7.045056 36 H 6.270537 7.329574 7.304656 6.205475 4.916337 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631809 9.740133 9.747512 8.640735 7.374743 43 H 8.487247 9.693066 9.916919 8.980135 7.666312 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073572 5.610190 6.085554 0.000000 35 H 10.098223 8.024355 6.979220 4.187780 0.000000 36 H 8.618724 6.901069 4.882462 3.961572 5.184229 37 H 6.628427 9.736953 9.759681 5.032445 7.664697 38 H 4.579120 11.772932 11.295730 6.813335 8.525141 39 H 2.673591 14.052627 13.176775 8.982333 9.940528 40 H 2.673766 13.255368 11.196551 8.610440 8.216671 41 H 4.593569 10.783058 8.885533 6.287909 6.415597 42 H 11.050035 5.198643 2.576484 4.789561 6.248637 43 H 11.272334 4.796765 3.545947 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243083 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514094 6.336645 4.950902 4.297927 0.000000 41 H 4.097644 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882136 10.717038 8.887264 43 H 3.194338 6.906355 8.550969 10.577589 9.394387 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010071 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980408885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000031 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1155 225. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000979 0.000000083 -0.000000540 2 9 0.000000641 0.000001938 -0.000000463 3 9 0.000001282 -0.000000152 0.000000685 4 8 -0.000000468 0.000000030 -0.000000156 5 1 -0.000000390 0.000000083 -0.000000251 6 7 0.000000866 -0.000000163 0.000000538 7 7 0.000000060 -0.000000152 0.000000093 8 7 0.000000479 -0.000000456 0.000000378 9 7 -0.000000286 -0.000000227 -0.000000011 10 7 -0.000000666 -0.000000515 0.000000021 11 6 0.000000377 0.000000113 0.000000132 12 6 0.000000835 -0.000000402 0.000000499 13 6 0.000000211 -0.000000693 0.000000360 14 6 0.000000164 -0.000000197 0.000000103 15 6 0.000000432 0.000000296 0.000000117 16 6 0.000000341 0.000000855 -0.000000183 17 6 0.000000720 0.000001379 -0.000000193 18 6 0.000001338 0.000001280 0.000000114 19 6 0.000001513 0.000000715 0.000000408 20 6 0.000001173 0.000000354 0.000000425 21 6 0.000000127 -0.000000253 0.000000128 22 6 -0.000000411 -0.000000144 -0.000000106 23 6 -0.000001227 0.000000059 -0.000000594 24 6 -0.000000676 -0.000000109 -0.000000290 25 6 -0.000000726 -0.000000223 -0.000000257 26 6 -0.000001207 -0.000000119 -0.000000491 27 6 -0.000001166 -0.000000253 -0.000000494 28 6 -0.000000664 -0.000000379 -0.000000173 29 6 -0.000000219 -0.000000509 0.000000053 30 6 -0.000000220 -0.000000376 0.000000069 31 6 -0.000000654 -0.000000525 -0.000000182 32 1 0.000000201 0.000000303 -0.000000020 33 1 0.000001270 -0.000000668 0.000000848 34 1 -0.000000095 0.000000960 -0.000000427 35 1 0.000001518 0.000001579 0.000000085 36 1 0.000000368 -0.000000559 0.000000382 37 1 -0.000001549 0.000000173 -0.000000804 38 1 -0.000001535 0.000000043 -0.000000730 39 1 -0.000001512 -0.000000127 -0.000000651 40 1 0.000000152 -0.000000643 0.000000337 41 1 0.000000106 -0.000000501 0.000000255 42 1 0.000000610 -0.000000863 0.000000631 43 1 -0.000000135 -0.000001035 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000113 RMS 0.000000020 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 73 DE= 8.64D-11 DEPred=-2.45D-11 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00192 0.00251 0.00342 0.00957 Eigenvalues --- 0.01242 0.01507 0.01510 0.01544 0.01822 Eigenvalues --- 0.01855 0.01926 0.01968 0.02051 0.02103 Eigenvalues --- 0.02124 0.02170 0.02175 0.02196 0.02210 Eigenvalues --- 0.02223 0.02234 0.02239 0.02249 0.02387 Eigenvalues --- 0.02454 0.02532 0.02594 0.02631 0.02731 Eigenvalues --- 0.02851 0.03680 0.04410 0.05337 0.05646 Eigenvalues --- 0.05725 0.05874 0.06700 0.06728 0.07549 Eigenvalues --- 0.08130 0.08556 0.09145 0.10344 0.12610 Eigenvalues --- 0.13020 0.14555 0.15834 0.15914 0.15967 Eigenvalues --- 0.15988 0.16001 0.16008 0.16017 0.16112 Eigenvalues --- 0.16772 0.17665 0.20084 0.20717 0.21181 Eigenvalues --- 0.22047 0.22670 0.22914 0.23047 0.23977 Eigenvalues --- 0.24299 0.24357 0.24374 0.24583 0.25010 Eigenvalues --- 0.25222 0.25833 0.26013 0.27215 0.28126 Eigenvalues --- 0.29317 0.30138 0.30796 0.31915 0.32449 Eigenvalues --- 0.33377 0.34207 0.34433 0.35021 0.35067 Eigenvalues --- 0.35290 0.35341 0.35401 0.35446 0.35476 Eigenvalues --- 0.35546 0.35609 0.35728 0.35832 0.35939 Eigenvalues --- 0.36048 0.36243 0.36899 0.40526 0.42340 Eigenvalues --- 0.42759 0.43891 0.44354 0.46052 0.46485 Eigenvalues --- 0.46929 0.47954 0.48445 0.49365 0.50136 Eigenvalues --- 0.51068 0.51521 0.52509 0.52876 0.53500 Eigenvalues --- 0.55043 0.56430 0.57083 0.59046 0.61242 Eigenvalues --- 0.65027 0.67932 1.34580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.57310400D-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: 0.70104 0.29896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81323 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 -0.00000 0.00000 -0.00001 -0.00001 2.25190 D24 0.09528 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97483 -0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00001 -0.00000 0.03128 D54 3.04262 0.00000 0.00000 -0.00001 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00001 -0.00000 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00000 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 -0.00001 -0.00001 -0.09142 D76 3.02310 -0.00000 0.00000 -0.00001 -0.00001 3.02310 D77 1.24750 0.00000 0.00000 -0.00001 -0.00000 1.24750 D78 -1.92117 -0.00000 0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68798 0.00000 0.00000 -0.00001 -0.00001 -2.68798 D80 0.42653 -0.00000 0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14153 D86 0.00003 0.00000 0.00001 0.00000 0.00002 0.00005 D87 -0.00064 0.00000 0.00001 0.00000 0.00002 -0.00062 D88 3.14094 0.00000 0.00002 0.00000 0.00002 3.14096 D89 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.398528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732440 5.276438 7.318763 2 9 0 -1.124398 7.878715 3.771755 3 9 0 3.833942 9.718399 3.960076 4 8 0 3.139070 5.677522 4.877581 5 1 0 3.376410 5.429723 3.957976 6 7 0 5.319155 7.406062 0.969666 7 7 0 4.495497 6.001704 2.519269 8 7 0 4.997231 7.112994 3.110248 9 7 0 2.016840 7.547584 8.471756 10 7 0 -0.447687 9.373958 15.437943 11 6 0 4.708882 6.227692 1.237363 12 6 0 5.478514 7.936201 2.169398 13 6 0 4.933969 7.260238 4.555040 14 6 0 3.530276 6.987451 5.059166 15 6 0 2.380734 8.044586 4.920326 16 6 0 1.044457 7.520402 4.566181 17 6 0 0.090685 8.348042 4.105439 18 6 0 0.283318 9.778597 4.194127 19 6 0 1.558808 10.217526 4.182702 20 6 0 2.589549 9.395965 4.384075 21 6 0 3.039325 7.615316 6.291258 22 6 0 2.290197 6.928046 7.363104 23 6 0 1.089555 5.482291 8.895303 24 6 0 1.332989 6.743726 9.357239 25 6 0 0.942550 7.293527 10.668602 26 6 0 0.246958 6.522289 11.606557 27 6 0 -0.112731 7.051928 12.832789 28 6 0 0.221309 8.374062 13.142946 29 6 0 0.915932 9.154777 12.215114 30 6 0 1.270495 8.614388 10.990986 31 6 0 -0.148939 8.927357 14.412687 32 1 0 4.414251 5.518372 0.477277 33 1 0 5.925164 8.892201 2.399022 34 1 0 0.837591 6.466778 4.694181 35 1 0 -0.579332 10.398803 4.431489 36 1 0 3.646330 8.420480 6.691199 37 1 0 0.579823 4.667493 9.386903 38 1 0 -0.019723 5.495964 11.383301 39 1 0 -0.651382 6.446377 13.552237 40 1 0 1.174655 10.179411 12.455780 41 1 0 1.808487 9.212757 10.266856 42 1 0 5.278491 8.256948 4.810773 43 1 0 5.595314 6.522905 5.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596767 7.042335 4.061442 4.797126 4.075558 7 N 5.585306 6.055998 4.040718 2.739822 1.910340 8 N 5.634128 6.204697 2.977177 2.938845 2.485781 9 N 2.562885 5.662777 5.326308 4.204121 5.167976 10 N 9.352203 11.781072 12.255302 11.749456 12.726758 11 C 6.837216 6.570858 4.512618 4.002272 3.132726 12 C 6.900969 6.794799 3.014526 4.231889 3.728309 13 C 4.671554 6.140021 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958884 16 C 3.617375 2.337399 3.602746 2.807237 3.190432 17 C 4.738730 1.344633 3.988858 4.125595 4.397081 18 C 5.668575 2.402002 3.558839 5.043932 5.341881 19 C 5.854859 3.583086 2.339856 4.857132 5.126133 20 C 5.130062 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045891 4.663670 2.908990 3.875529 23 C 1.714979 6.074141 7.059231 4.514501 5.441477 24 C 2.543202 6.206818 6.650775 4.946318 5.920660 25 C 3.989234 7.223657 7.697043 6.400945 7.377665 26 C 4.705739 8.068745 9.030518 7.372724 8.335944 27 C 6.079597 9.154747 10.070320 8.703364 9.673053 28 C 6.767562 9.480271 9.959090 9.170656 10.148274 29 C 6.299401 8.779613 8.773717 8.418613 9.386709 30 C 4.984026 7.641598 7.564641 7.034947 8.002512 31 C 8.197106 10.736881 11.213660 10.596730 11.574217 32 H 7.352318 6.863049 5.486973 4.584113 3.633213 33 H 7.406519 7.253128 2.737279 4.923386 4.573318 34 H 3.017631 2.587245 4.482195 2.439952 2.839557 35 H 6.318169 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029658 3.327213 4.060541 37 H 2.444696 6.689260 8.096381 5.282413 6.154277 38 H 4.431560 8.051922 9.369309 7.234316 8.165387 39 H 6.775511 9.896119 11.083042 9.497806 10.454976 40 H 7.123146 9.273141 8.914109 9.030783 9.980979 41 H 4.918500 7.250367 6.643314 6.581233 7.521416 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666443 6.967226 3.798649 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149583 0.000000 10 N 15.699049 14.237251 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323458 14 C 4.483228 2.890402 2.442540 3.774918 11.368317 15 C 4.964851 3.796138 3.315162 3.604454 10.972123 16 C 5.587579 4.290218 4.232038 4.024896 11.129123 17 C 6.169060 5.236756 5.156544 4.838960 11.391576 18 C 6.433174 5.900214 5.522790 5.126464 11.274818 19 C 5.689301 5.400399 4.755106 5.072905 11.463773 20 C 4.802984 4.316381 3.554086 4.522571 11.463564 21 C 5.793165 4.353399 3.768892 2.409281 9.945548 22 C 7.090778 5.402240 5.044703 1.299100 8.870261 23 C 9.187281 7.247347 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983533 8.579146 2.458612 5.385868 26 C 11.817432 10.044894 9.751989 3.743086 4.826393 27 C 13.052375 11.344930 10.983772 4.878459 3.505831 28 C 13.233058 11.694413 11.182789 5.072181 2.591208 29 C 12.202724 10.805765 10.184521 4.219928 3.506298 30 C 10.875594 9.433808 8.845834 2.835775 4.827476 31 C 14.592094 13.098993 12.550701 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345821 14.520977 34 H 5.902430 4.280983 4.497671 4.102298 11.204110 35 H 7.465445 6.981759 6.606079 5.585098 11.054848 36 H 6.046762 4.896587 4.044461 2.566626 9.704413 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960624 9.809588 4.102905 5.626910 39 H 13.960279 12.182548 11.890599 5.843231 3.488282 40 H 12.521947 11.278984 10.552439 4.848529 3.489133 41 H 10.100826 8.806588 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123266 43 H 4.151318 2.778061 2.083235 5.078773 12.379497 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720762 4.144344 2.695856 1.567883 0.000000 16 C 5.116653 5.057501 3.898219 2.589665 1.478453 17 C 5.835194 5.739910 4.984261 3.819894 2.449582 18 C 6.398202 5.872308 5.301032 4.368241 2.816614 19 C 5.875098 4.962049 4.502877 3.884361 2.437483 20 C 4.942805 3.921966 3.175982 2.672388 1.468807 21 C 5.500435 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024529 4.833311 4.740908 25 C 10.211245 9.655281 7.301244 6.185125 5.972867 26 C 11.292287 10.882476 8.499207 7.339269 7.181649 27 C 12.584960 12.072774 9.697097 8.585154 8.355227 28 C 12.903028 12.175742 9.859102 8.844176 8.507830 29 C 11.977701 11.100382 8.854977 7.920839 7.522772 30 C 10.613764 9.797335 7.528357 6.552863 6.197598 31 C 14.299503 13.511059 11.215544 10.236611 9.863237 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879963 4.054618 4.431524 34 H 5.195541 5.483785 4.174836 2.766743 2.218538 35 H 7.454248 6.919463 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750881 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003698 8.618403 7.404168 7.350355 39 H 13.432661 13.014001 10.621114 9.482155 9.287512 40 H 12.408051 11.373867 9.223649 8.393299 7.924341 41 H 9.942568 8.981510 6.797486 5.919171 5.502498 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083297 3.661889 2.647708 22 C 3.118579 4.179309 4.711223 4.633634 3.880059 23 C 4.785105 5.670368 6.419449 6.697108 6.157760 24 C 4.862172 5.630147 6.080294 6.236514 5.774572 25 C 6.107487 6.701700 6.966275 7.141179 6.828479 26 C 7.155357 7.721695 8.096233 8.395793 8.118497 27 C 8.360345 8.825414 9.067418 9.361574 9.174835 28 C 8.658361 9.038489 9.058584 9.245174 9.130755 29 C 7.822652 8.191379 8.070043 8.127876 8.011513 30 C 6.521197 6.990969 6.966146 7.000421 6.782480 31 C 10.017854 10.326296 10.263061 10.451484 10.406343 32 H 5.664165 6.313780 7.002078 6.630670 5.798994 33 H 5.513593 6.103205 5.986528 4.899292 3.914146 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725545 2.718673 37 H 5.620883 6.455970 7.292203 7.671048 7.171174 38 H 7.190546 7.817532 8.373590 8.754058 8.426593 39 H 9.207529 9.664832 9.977554 10.338988 10.161639 40 H 8.326647 8.617256 8.319258 8.282080 8.232141 41 H 5.995457 6.454583 6.286840 6.171615 5.937234 42 H 4.304575 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458560 8.787051 8.609343 9.786120 34 H 2.952529 3.073432 4.322283 4.697471 6.032267 35 H 4.929626 5.373520 6.847110 6.424918 7.131651 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035687 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074168 12.194518 12.175152 11.023475 9.775733 34 H 6.937786 8.214771 8.683270 7.987235 6.667038 35 H 8.197055 9.055448 8.979426 8.022981 7.045069 36 H 6.270534 7.329571 7.304654 6.205473 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631804 9.740128 9.747508 8.640733 7.374742 43 H 8.487237 9.693056 9.916912 8.980133 7.666311 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073582 5.610191 6.085542 0.000000 35 H 10.098252 8.024355 6.979200 4.187780 0.000000 36 H 8.618722 6.901069 4.882457 3.961572 5.184234 37 H 6.628427 9.736953 9.759677 5.032445 7.664703 38 H 4.579120 11.772934 11.295723 6.813354 8.525179 39 H 2.673591 14.052630 13.176767 8.982350 9.940568 40 H 2.673766 13.255369 11.196545 8.610441 8.216681 41 H 4.593569 10.783058 8.885527 6.287906 6.415598 42 H 11.050031 5.198644 2.576485 4.789561 6.248639 43 H 11.272326 4.796762 3.545953 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514093 6.336646 4.950902 4.297927 0.000000 41 H 4.097645 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882129 10.717030 8.887264 43 H 3.194339 6.906355 8.550956 10.577576 9.394387 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010075 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978443789 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000021 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3198 1095. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000073 -0.000000491 2 9 0.000000617 0.000001920 -0.000000460 3 9 0.000001461 -0.000000081 0.000000622 4 8 -0.000000440 -0.000000054 -0.000000231 5 1 -0.000000411 0.000000070 -0.000000204 6 7 0.000000915 -0.000000146 0.000000436 7 7 -0.000000000 -0.000000057 0.000000077 8 7 0.000000416 -0.000000421 0.000000355 9 7 -0.000000302 -0.000000248 -0.000000016 10 7 -0.000000629 -0.000000597 -0.000000176 11 6 0.000000348 0.000000026 0.000000157 12 6 0.000000925 -0.000000476 0.000000641 13 6 0.000000242 -0.000000684 0.000000362 14 6 0.000000039 -0.000000116 0.000000105 15 6 0.000000505 0.000000149 0.000000120 16 6 0.000000310 0.000000933 -0.000000234 17 6 0.000000829 0.000001369 -0.000000177 18 6 0.000001344 0.000001310 0.000000145 19 6 0.000001394 0.000000751 0.000000408 20 6 0.000001032 0.000000321 0.000000397 21 6 0.000000094 -0.000000227 0.000000164 22 6 -0.000000308 -0.000000134 -0.000000082 23 6 -0.000001133 0.000000073 -0.000000541 24 6 -0.000000759 -0.000000109 -0.000000308 25 6 -0.000000721 -0.000000225 -0.000000251 26 6 -0.000001162 -0.000000095 -0.000000575 27 6 -0.000001224 -0.000000306 -0.000000497 28 6 -0.000000660 -0.000000439 -0.000000242 29 6 -0.000000127 -0.000000433 0.000000025 30 6 -0.000000230 -0.000000483 0.000000021 31 6 -0.000000735 -0.000000370 0.000000168 32 1 0.000000175 0.000000321 -0.000000036 33 1 0.000001258 -0.000000676 0.000000849 34 1 -0.000000093 0.000000961 -0.000000428 35 1 0.000001560 0.000001557 0.000000109 36 1 0.000000378 -0.000000549 0.000000400 37 1 -0.000001571 0.000000169 -0.000000807 38 1 -0.000001590 0.000000048 -0.000000753 39 1 -0.000001565 -0.000000106 -0.000000662 40 1 0.000000180 -0.000000648 0.000000362 41 1 0.000000147 -0.000000502 0.000000273 42 1 0.000000607 -0.000000848 0.000000629 43 1 -0.000000130 -0.000001021 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000046 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 74 DE= 4.37D-11 DEPred=-3.40D-12 R=-1.28D+01 Trust test=-1.28D+01 RLast= 4.85D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00182 0.00266 0.00392 0.00976 Eigenvalues --- 0.01239 0.01500 0.01537 0.01542 0.01822 Eigenvalues --- 0.01856 0.01917 0.01969 0.02052 0.02104 Eigenvalues --- 0.02124 0.02167 0.02171 0.02198 0.02214 Eigenvalues --- 0.02223 0.02234 0.02243 0.02252 0.02397 Eigenvalues --- 0.02463 0.02534 0.02594 0.02632 0.02746 Eigenvalues --- 0.02882 0.03675 0.04351 0.05334 0.05641 Eigenvalues --- 0.05723 0.05882 0.06683 0.06730 0.07553 Eigenvalues --- 0.08166 0.08544 0.09162 0.10273 0.12559 Eigenvalues --- 0.13054 0.14640 0.15842 0.15920 0.15983 Eigenvalues --- 0.15987 0.16002 0.16010 0.16017 0.16107 Eigenvalues --- 0.16791 0.17638 0.20145 0.20713 0.21198 Eigenvalues --- 0.22049 0.22722 0.22932 0.23095 0.23981 Eigenvalues --- 0.24264 0.24349 0.24373 0.24616 0.25009 Eigenvalues --- 0.25216 0.25835 0.26023 0.27266 0.28128 Eigenvalues --- 0.29306 0.30144 0.30869 0.31902 0.32498 Eigenvalues --- 0.33387 0.34223 0.34421 0.35023 0.35065 Eigenvalues --- 0.35288 0.35342 0.35399 0.35446 0.35476 Eigenvalues --- 0.35563 0.35614 0.35741 0.35834 0.35948 Eigenvalues --- 0.36062 0.36247 0.36941 0.40582 0.42348 Eigenvalues --- 0.42759 0.44118 0.44376 0.46051 0.46452 Eigenvalues --- 0.46931 0.47946 0.48460 0.49331 0.50168 Eigenvalues --- 0.51076 0.51570 0.52562 0.52913 0.53557 Eigenvalues --- 0.55055 0.56422 0.57145 0.59072 0.61255 Eigenvalues --- 0.65032 0.68028 1.35558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.90803903D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22475 0.77525 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00001 0.00000 0.00001 -0.87104 D21 -3.02768 0.00000 0.00001 0.00000 0.00001 -3.02768 D22 1.18540 0.00000 0.00001 0.00000 0.00001 1.18540 D23 2.25190 0.00000 0.00001 0.00000 0.00001 2.25191 D24 0.09526 0.00000 0.00001 0.00000 0.00001 0.09527 D25 -1.97484 0.00000 0.00001 0.00000 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00000 0.00001 -0.09141 D76 3.02310 0.00000 0.00001 0.00000 0.00001 3.02310 D77 1.24750 -0.00000 0.00000 0.00000 0.00000 1.24750 D78 -1.92117 0.00000 0.00000 -0.00000 0.00000 -1.92117 D79 -2.68798 -0.00000 0.00000 0.00000 0.00000 -2.68798 D80 0.42653 0.00000 0.00000 -0.00000 0.00000 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00001 0.00000 -0.00001 -3.14154 D86 0.00005 -0.00000 -0.00001 0.00000 -0.00001 0.00004 D87 -0.00062 -0.00000 -0.00001 0.00000 -0.00001 -0.00063 D88 3.14096 -0.00000 -0.00001 0.00000 -0.00001 3.14095 D89 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.190650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276434 7.318768 2 9 0 -1.124402 7.878712 3.771771 3 9 0 3.833937 9.718397 3.960067 4 8 0 3.139073 5.677521 4.877581 5 1 0 3.376409 5.429723 3.957975 6 7 0 5.319158 7.406062 0.969663 7 7 0 4.495490 6.001709 2.519265 8 7 0 4.997230 7.112995 3.110244 9 7 0 2.016843 7.547584 8.471756 10 7 0 -0.447699 9.373963 15.437937 11 6 0 4.708877 6.227695 1.237359 12 6 0 5.478518 7.936200 2.169395 13 6 0 4.933970 7.260240 4.555037 14 6 0 3.530277 6.987450 5.059165 15 6 0 2.380736 8.044584 4.920327 16 6 0 1.044457 7.520399 4.566187 17 6 0 0.090682 8.348039 4.105450 18 6 0 0.283315 9.778595 4.194140 19 6 0 1.558804 10.217524 4.182709 20 6 0 2.589547 9.395964 4.384075 21 6 0 3.039329 7.615316 6.291258 22 6 0 2.290203 6.928044 7.363105 23 6 0 1.089566 5.482288 8.895307 24 6 0 1.332994 6.743725 9.357240 25 6 0 0.942552 7.293527 10.668601 26 6 0 0.246948 6.522294 11.606551 27 6 0 -0.112744 7.051933 12.832782 28 6 0 0.221304 8.374065 13.142942 29 6 0 0.915938 9.154776 12.215115 30 6 0 1.270504 8.614385 10.990988 31 6 0 -0.148948 8.927361 14.412681 32 1 0 4.414243 5.518378 0.477273 33 1 0 5.925174 8.892197 2.399020 34 1 0 0.837592 6.466775 4.694186 35 1 0 -0.579335 10.398800 4.431509 36 1 0 3.646334 8.420480 6.691198 37 1 0 0.579839 4.667488 9.386908 38 1 0 -0.019740 5.495971 11.383291 39 1 0 -0.651405 6.446385 13.552225 40 1 0 1.174666 10.179408 12.455784 41 1 0 1.808504 9.212752 10.266863 42 1 0 5.278490 8.256951 4.810769 43 1 0 5.595316 6.522908 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952154 5.291977 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127330 4.313011 0.981533 0.000000 6 N 7.596769 7.042348 4.061440 4.797129 4.075561 7 N 5.585304 6.055997 4.040710 2.739821 1.910339 8 N 5.634128 6.204701 2.977174 2.938845 2.485782 9 N 2.562885 5.662766 5.326312 4.204121 5.167976 10 N 9.352203 11.781050 12.255306 11.749457 12.726757 11 C 6.837217 6.570863 4.512611 4.002273 3.132727 12 C 6.900971 6.794812 3.014528 4.231892 3.728312 13 C 4.671552 6.140023 2.758006 2.414681 2.476544 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958882 16 C 3.617378 2.337399 3.602745 2.807238 3.190431 17 C 4.738732 1.344633 3.988857 4.125596 4.397081 18 C 5.668576 2.402002 3.558839 5.043933 5.341881 19 C 5.854860 3.583086 2.339856 4.857131 5.126132 20 C 5.130064 4.058372 1.353607 3.791087 4.065929 21 C 2.869506 4.873792 3.238643 2.400725 3.214755 22 C 1.743808 5.045888 4.663674 2.908990 3.875529 23 C 1.714979 6.074136 7.059234 4.514501 5.441476 24 C 2.543202 6.206807 6.650779 4.946318 5.920659 25 C 3.989234 7.223642 7.697047 6.400945 7.377664 26 C 4.705738 8.068721 9.030520 7.372725 8.335943 27 C 6.079597 9.154722 10.070322 8.703364 9.673053 28 C 6.767562 9.480251 9.959094 9.170656 10.148274 29 C 6.299400 8.779601 8.773723 8.418613 9.386709 30 C 4.984026 7.641590 7.564647 7.034947 8.002511 31 C 8.197106 10.736860 11.213664 10.596730 11.574217 32 H 7.352318 6.863052 5.486964 4.584113 3.633214 33 H 7.406522 7.253145 2.737288 4.923390 4.573322 34 H 3.017634 2.587245 4.482194 2.439953 2.839555 35 H 6.318168 2.661427 4.490231 6.026277 6.368976 36 H 3.733873 5.619297 3.029664 3.327213 4.060541 37 H 2.444696 6.689257 8.096384 5.282412 6.154277 38 H 4.431560 8.051893 9.369310 7.234316 8.165387 39 H 6.775511 9.896089 11.083043 9.497806 10.454976 40 H 7.123146 9.273133 8.914116 9.030783 9.980979 41 H 4.918500 7.250367 6.643322 6.581233 7.521416 42 H 5.267629 6.497662 2.224017 3.351869 3.512604 43 H 4.666440 6.967228 3.798650 2.601368 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149584 0.000000 10 N 15.699052 14.237250 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200970 14.602788 13 C 3.608953 2.433214 1.453653 4.892124 12.323461 14 C 4.483231 2.890400 2.442540 3.774918 11.368317 15 C 4.964855 3.796133 3.315162 3.604452 10.972119 16 C 5.587586 4.290214 4.232039 4.024891 11.129114 17 C 6.169072 5.236753 5.156547 4.838951 11.391559 18 C 6.433186 5.900211 5.522793 5.126454 11.274799 19 C 5.689310 5.400395 4.755107 5.072898 11.463760 20 C 4.802988 4.316376 3.554085 4.522569 11.463560 21 C 5.793167 4.353397 3.768893 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251754 1.377650 6.860313 25 C 10.641276 8.983531 8.579147 2.458612 5.385868 26 C 11.817434 10.044893 9.751991 3.743086 4.826393 27 C 13.052378 11.344929 10.983774 4.878459 3.505831 28 C 13.233060 11.694412 11.182790 5.072181 2.591208 29 C 12.202727 10.805764 10.184522 4.219928 3.506298 30 C 10.875597 9.433807 8.845834 2.835775 4.827477 31 C 14.592097 13.098992 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345826 14.520984 34 H 5.902437 4.280979 4.497672 4.102294 11.204102 35 H 7.465458 6.981757 6.606082 5.585084 11.054821 36 H 6.046764 4.896585 4.044461 2.566627 9.704415 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960624 9.809590 4.102905 5.626911 39 H 13.960282 12.182547 11.890601 5.843231 3.488283 40 H 12.521950 11.278982 10.552440 4.848529 3.489133 41 H 10.100829 8.806586 8.111358 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123269 43 H 4.151317 2.778065 2.083236 5.078775 12.379503 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144349 2.695856 1.567882 0.000000 16 C 5.116654 5.057509 3.898219 2.589665 1.478454 17 C 5.835197 5.739922 4.984262 3.819894 2.449583 18 C 6.398206 5.872321 5.301033 4.368240 2.816614 19 C 5.875098 4.962059 4.502877 3.884360 2.437482 20 C 4.942803 3.921973 3.175982 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382868 6.024530 4.833312 4.740906 25 C 10.211245 9.655285 7.301246 6.185126 5.972865 26 C 11.292287 10.882480 8.499211 7.339270 7.181644 27 C 12.584960 12.072778 9.697101 8.585155 8.355222 28 C 12.903028 12.175745 9.859105 8.844177 8.507826 29 C 11.977701 11.100386 8.854978 7.920839 7.522771 30 C 10.613764 9.797338 7.528357 6.552864 6.197598 31 C 14.299503 13.511064 11.215547 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054622 4.431533 34 H 5.195542 5.483792 4.174836 2.766743 2.218538 35 H 7.454253 6.919475 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750881 2.174989 2.208851 37 H 9.268136 9.315258 7.001985 5.728584 5.882036 38 H 11.217628 11.003702 8.618407 7.404168 7.350348 39 H 13.432661 13.014005 10.621118 9.482156 9.287506 40 H 12.408051 11.373870 9.223649 8.393299 7.924341 41 H 9.942568 8.981513 6.797484 5.919171 5.502500 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661887 2.647708 22 C 3.118577 4.179306 4.711219 4.633631 3.880059 23 C 4.785103 5.670364 6.419445 6.697105 6.157761 24 C 4.862167 5.630138 6.080285 6.236508 5.774570 25 C 6.107480 6.701688 6.966262 7.141170 6.828477 26 C 7.155345 7.721676 8.096213 8.395780 8.118492 27 C 8.360333 8.825395 9.067397 9.361560 9.174830 28 C 8.658352 9.038474 9.058566 9.245163 9.130751 29 C 7.822647 8.191370 8.070031 8.127869 8.011513 30 C 6.521195 6.990963 6.966138 7.000417 6.782481 31 C 10.017845 10.326280 10.263043 10.451472 10.406339 32 H 5.664164 6.313781 7.002079 6.630668 5.798990 33 H 5.513605 6.103221 5.986546 4.899308 3.914158 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725543 2.718674 37 H 5.620883 6.455968 7.292200 7.671046 7.171175 38 H 7.190531 7.817509 8.373566 8.754042 8.426586 39 H 9.207515 9.664809 9.977529 10.338972 10.161632 40 H 8.326646 8.617251 8.319250 8.282076 8.232142 41 H 5.995459 6.454583 6.286839 6.171616 5.937238 42 H 4.304575 5.236328 5.258081 4.251396 2.951243 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010793 6.458564 8.787055 8.609348 9.786125 34 H 2.952529 3.073431 4.322282 4.697467 6.032261 35 H 4.929622 5.373513 6.847102 6.424904 7.131632 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351377 43 H 3.057996 4.073608 6.035687 6.087515 7.361242 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402042 33 H 11.074174 12.194524 12.175158 11.023481 9.775738 34 H 6.937776 8.214761 8.683263 7.987231 6.667036 35 H 8.197028 9.055419 8.979401 8.022965 7.045056 36 H 6.270537 7.329573 7.304655 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740132 9.747511 8.640735 7.374742 43 H 8.487243 9.693063 9.916916 8.980134 7.666311 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073575 5.610190 6.085552 0.000000 35 H 10.098226 8.024357 6.979219 4.187780 0.000000 36 H 8.618724 6.901069 4.882461 3.961572 5.184229 37 H 6.628427 9.736953 9.759680 5.032446 7.664698 38 H 4.579120 11.772932 11.295729 6.813341 8.525148 39 H 2.673591 14.052628 13.176774 8.982338 9.940535 40 H 2.673766 13.255368 11.196550 8.610440 8.216669 41 H 4.593569 10.783058 8.885532 6.287908 6.415593 42 H 11.050034 5.198643 2.576485 4.789561 6.248637 43 H 11.272332 4.796765 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514094 6.336645 4.950902 4.297927 0.000000 41 H 4.097644 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882134 10.717036 8.887264 43 H 3.194338 6.906354 8.550964 10.577585 9.394387 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010072 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979858671 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000016 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2290 1632. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001025 0.000000117 -0.000000518 2 9 0.000000616 0.000001917 -0.000000485 3 9 0.000001408 -0.000000085 0.000000677 4 8 -0.000000467 -0.000000017 -0.000000196 5 1 -0.000000388 0.000000063 -0.000000227 6 7 0.000000838 -0.000000125 0.000000470 7 7 0.000000135 -0.000000159 0.000000082 8 7 0.000000433 -0.000000412 0.000000392 9 7 -0.000000225 -0.000000249 -0.000000015 10 7 -0.000000633 -0.000000561 -0.000000056 11 6 0.000000372 0.000000045 0.000000141 12 6 0.000000849 -0.000000424 0.000000581 13 6 0.000000239 -0.000000678 0.000000352 14 6 0.000000097 -0.000000151 0.000000125 15 6 0.000000409 0.000000238 0.000000083 16 6 0.000000380 0.000000890 -0.000000162 17 6 0.000000777 0.000001416 -0.000000182 18 6 0.000001289 0.000001203 0.000000111 19 6 0.000001492 0.000000851 0.000000381 20 6 0.000001086 0.000000239 0.000000456 21 6 0.000000108 -0.000000246 0.000000156 22 6 -0.000000333 -0.000000147 -0.000000104 23 6 -0.000001186 0.000000052 -0.000000578 24 6 -0.000000730 -0.000000124 -0.000000298 25 6 -0.000000728 -0.000000220 -0.000000258 26 6 -0.000001165 -0.000000123 -0.000000490 27 6 -0.000001128 -0.000000182 -0.000000439 28 6 -0.000000678 -0.000000392 -0.000000141 29 6 -0.000000257 -0.000000512 0.000000115 30 6 -0.000000270 -0.000000394 0.000000044 31 6 -0.000000653 -0.000000512 -0.000000191 32 1 0.000000205 0.000000304 -0.000000030 33 1 0.000001231 -0.000000658 0.000000846 34 1 -0.000000096 0.000000973 -0.000000420 35 1 0.000001537 0.000001577 0.000000062 36 1 0.000000371 -0.000000554 0.000000387 37 1 -0.000001581 0.000000171 -0.000000808 38 1 -0.000001542 0.000000024 -0.000000740 39 1 -0.000001496 -0.000000129 -0.000000661 40 1 0.000000142 -0.000000651 0.000000323 41 1 0.000000098 -0.000000484 0.000000237 42 1 0.000000605 -0.000000865 0.000000627 43 1 -0.000000138 -0.000001029 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000039 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 75 DE= 1.32D-11 DEPred=-1.19D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00191 0.00250 0.00314 0.00943 Eigenvalues --- 0.01247 0.01507 0.01507 0.01543 0.01822 Eigenvalues --- 0.01856 0.01934 0.01966 0.02052 0.02102 Eigenvalues --- 0.02124 0.02169 0.02176 0.02188 0.02210 Eigenvalues --- 0.02223 0.02234 0.02239 0.02249 0.02384 Eigenvalues --- 0.02455 0.02532 0.02594 0.02632 0.02724 Eigenvalues --- 0.02856 0.03684 0.04404 0.05352 0.05646 Eigenvalues --- 0.05729 0.05872 0.06690 0.06736 0.07550 Eigenvalues --- 0.08100 0.08556 0.09123 0.10351 0.12664 Eigenvalues --- 0.13026 0.14475 0.15825 0.15914 0.15956 Eigenvalues --- 0.15987 0.16001 0.16007 0.16017 0.16115 Eigenvalues --- 0.16783 0.17660 0.20040 0.20719 0.21178 Eigenvalues --- 0.22047 0.22631 0.22898 0.23037 0.23974 Eigenvalues --- 0.24315 0.24360 0.24382 0.24594 0.25012 Eigenvalues --- 0.25224 0.25840 0.26022 0.27225 0.28163 Eigenvalues --- 0.29359 0.30137 0.30821 0.31921 0.32454 Eigenvalues --- 0.33377 0.34226 0.34441 0.35022 0.35067 Eigenvalues --- 0.35281 0.35340 0.35398 0.35454 0.35476 Eigenvalues --- 0.35528 0.35617 0.35726 0.35836 0.35938 Eigenvalues --- 0.36047 0.36249 0.36908 0.40534 0.42326 Eigenvalues --- 0.42760 0.43726 0.44365 0.46050 0.46522 Eigenvalues --- 0.46937 0.48012 0.48456 0.49405 0.50128 Eigenvalues --- 0.51056 0.51551 0.52475 0.52881 0.53465 Eigenvalues --- 0.54980 0.56431 0.57058 0.59055 0.61224 Eigenvalues --- 0.65037 0.67904 1.33993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.99944152D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54923 0.45077 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00001 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00001 1.18539 D23 2.25191 -0.00000 -0.00000 -0.00001 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97483 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00001 0.03128 D54 3.04262 0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00001 3.02309 D77 1.24750 0.00000 -0.00000 -0.00000 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00000 -1.92118 D79 -2.68798 0.00000 -0.00000 -0.00000 -0.00001 -2.68798 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00001 0.42653 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14154 0.00000 0.00001 -0.00000 0.00001 -3.14154 D86 0.00004 0.00000 0.00001 -0.00000 0.00001 0.00004 D87 -0.00063 0.00000 0.00001 -0.00000 0.00001 -0.00063 D88 3.14095 0.00000 0.00001 -0.00000 0.00000 3.14095 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.769423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732441 5.276438 7.318764 2 9 0 -1.124398 7.878710 3.771753 3 9 0 3.833940 9.718400 3.960076 4 8 0 3.139072 5.677522 4.877582 5 1 0 3.376412 5.429722 3.957977 6 7 0 5.319154 7.406063 0.969666 7 7 0 4.495499 6.001704 2.519270 8 7 0 4.997231 7.112995 3.110248 9 7 0 2.016840 7.547585 8.471756 10 7 0 -0.447685 9.373958 15.437945 11 6 0 4.708882 6.227692 1.237363 12 6 0 5.478512 7.936203 2.169398 13 6 0 4.933969 7.260240 4.555041 14 6 0 3.530276 6.987451 5.059166 15 6 0 2.380734 8.044585 4.920325 16 6 0 1.044457 7.520400 4.566180 17 6 0 0.090684 8.348038 4.105437 18 6 0 0.283316 9.778594 4.194125 19 6 0 1.558805 10.217525 4.182701 20 6 0 2.589547 9.395965 4.384074 21 6 0 3.039324 7.615317 6.291258 22 6 0 2.290197 6.928046 7.363104 23 6 0 1.089556 5.482291 8.895304 24 6 0 1.332989 6.743727 9.357239 25 6 0 0.942550 7.293527 10.668602 26 6 0 0.246950 6.522293 11.606554 27 6 0 -0.112738 7.051931 12.832786 28 6 0 0.221310 8.374063 13.142947 29 6 0 0.915941 9.154775 12.215118 30 6 0 1.270503 8.614385 10.990989 31 6 0 -0.148937 8.927357 14.412688 32 1 0 4.414253 5.518372 0.477278 33 1 0 5.925161 8.892204 2.399021 34 1 0 0.837592 6.466775 4.694180 35 1 0 -0.579336 10.398798 4.431487 36 1 0 3.646329 8.420482 6.691199 37 1 0 0.579825 4.667493 9.386903 38 1 0 -0.019738 5.495970 11.383294 39 1 0 -0.651396 6.446382 13.552231 40 1 0 1.174670 10.179406 12.455787 41 1 0 1.808501 9.212753 10.266863 42 1 0 5.278490 8.256951 4.810773 43 1 0 5.595315 6.522908 5.016544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245439 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845848 4.923948 4.201590 0.000000 5 H 3.744466 5.127330 4.313014 0.981533 0.000000 6 N 7.596766 7.042333 4.061443 4.797126 4.075558 7 N 5.585306 6.055997 4.040719 2.739822 1.910339 8 N 5.634128 6.204696 2.977178 2.938845 2.485781 9 N 2.562885 5.662778 5.326307 4.204121 5.167976 10 N 9.352203 11.781075 12.255301 11.749456 12.726758 11 C 6.837216 6.570856 4.512619 4.002272 3.132726 12 C 6.900969 6.794797 3.014527 4.231889 3.728309 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958884 16 C 3.617375 2.337399 3.602747 2.807237 3.190432 17 C 4.738730 1.344633 3.988858 4.125595 4.397081 18 C 5.668575 2.402002 3.558839 5.043932 5.341881 19 C 5.854859 3.583086 2.339857 4.857132 5.126134 20 C 5.130062 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045892 4.663670 2.908990 3.875529 23 C 1.714979 6.074141 7.059230 4.514501 5.441477 24 C 2.543202 6.206819 6.650775 4.946318 5.920660 25 C 3.989234 7.223658 7.697042 6.400945 7.377665 26 C 4.705738 8.068740 9.030516 7.372724 8.335944 27 C 6.079597 9.154744 10.070318 8.703364 9.673053 28 C 6.767562 9.480273 9.959089 9.170656 10.148274 29 C 6.299400 8.779620 8.773717 8.418612 9.386709 30 C 4.984026 7.641606 7.564641 7.034946 8.002511 31 C 8.197106 10.736884 11.213659 10.596730 11.574217 32 H 7.352318 6.863047 5.486974 4.584112 3.633213 33 H 7.406519 7.253126 2.737279 4.923386 4.573318 34 H 3.017631 2.587245 4.482195 2.439952 2.839556 35 H 6.318168 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029657 3.327213 4.060541 37 H 2.444696 6.689261 8.096381 5.282413 6.154278 38 H 4.431560 8.051912 9.369307 7.234316 8.165387 39 H 6.775511 9.896112 11.083039 9.497806 10.454976 40 H 7.123146 9.273153 8.914109 9.030782 9.980979 41 H 4.918500 7.250380 6.643315 6.581233 7.521416 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967226 3.798649 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149583 0.000000 10 N 15.699049 14.237251 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602783 13 C 3.608953 2.433214 1.453653 4.892123 12.323457 14 C 4.483228 2.890402 2.442540 3.774918 11.368317 15 C 4.964850 3.796138 3.315162 3.604454 10.972124 16 C 5.587577 4.290217 4.232037 4.024897 11.129125 17 C 6.169058 5.236755 5.156543 4.838961 11.391579 18 C 6.433173 5.900214 5.522790 5.126464 11.274820 19 C 5.689301 5.400400 4.755106 5.072905 11.463774 20 C 4.802983 4.316382 3.554086 4.522571 11.463564 21 C 5.793164 4.353399 3.768892 2.409281 9.945548 22 C 7.090778 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247347 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983533 8.579146 2.458612 5.385868 26 C 11.817431 10.044894 9.751990 3.743086 4.826393 27 C 13.052375 11.344930 10.983773 4.878459 3.505831 28 C 13.233057 11.694412 11.182788 5.072181 2.591208 29 C 12.202724 10.805765 10.184520 4.219928 3.506298 30 C 10.875594 9.433808 8.845833 2.835775 4.827477 31 C 14.592093 13.098993 12.550701 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345820 14.520977 34 H 5.902429 4.280982 4.497670 4.102299 11.204112 35 H 7.465444 6.981759 6.606079 5.585099 11.054851 36 H 6.046762 4.896587 4.044461 2.566625 9.704413 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960625 9.809589 4.102905 5.626911 39 H 13.960279 12.182548 11.890599 5.843231 3.488283 40 H 12.521947 11.278983 10.552438 4.848529 3.489133 41 H 10.100826 8.806587 8.111357 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123265 43 H 4.151319 2.778061 2.083235 5.078773 12.379496 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144343 2.695856 1.567883 0.000000 16 C 5.116652 5.057499 3.898219 2.589665 1.478453 17 C 5.835192 5.739908 4.984261 3.819894 2.449582 18 C 6.398202 5.872307 5.301032 4.368240 2.816614 19 C 5.875097 4.962049 4.502877 3.884361 2.437483 20 C 4.942805 3.921966 3.175982 2.672388 1.468807 21 C 5.500434 4.800243 2.594265 1.467412 1.580338 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024529 4.833312 4.740908 25 C 10.211245 9.655281 7.301244 6.185125 5.972867 26 C 11.292286 10.882476 8.499209 7.339270 7.181647 27 C 12.584960 12.072774 9.697099 8.585154 8.355226 28 C 12.903028 12.175741 9.859102 8.844176 8.507830 29 C 11.977701 11.100381 8.854976 7.920838 7.522774 30 C 10.613764 9.797334 7.528355 6.552863 6.197600 31 C 14.299503 13.511059 11.215544 10.236611 9.863238 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079888 2.879963 4.054618 4.431523 34 H 5.195539 5.483784 4.174835 2.766743 2.218538 35 H 7.454248 6.919461 6.345261 5.377749 3.813567 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003698 8.618405 7.404168 7.350352 39 H 13.432660 13.014001 10.621116 9.482156 9.287510 40 H 12.408051 11.373866 9.223646 8.393298 7.924344 41 H 9.942568 8.981509 6.797483 5.919170 5.502502 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083297 3.661889 2.647708 22 C 3.118579 4.179310 4.711224 4.633635 3.880058 23 C 4.785105 5.670368 6.419449 6.697108 6.157760 24 C 4.862172 5.630147 6.080294 6.236514 5.774571 25 C 6.107488 6.701701 6.966276 7.141179 6.828479 26 C 7.155354 7.721691 8.096229 8.395790 8.118495 27 C 8.360343 8.825412 9.067415 9.361571 9.174834 28 C 8.658362 9.038491 9.058585 9.245174 9.130755 29 C 7.822656 8.191385 8.070049 8.127880 8.011515 30 C 6.521202 6.990976 6.966153 7.000426 6.782483 31 C 10.017855 10.326298 10.263063 10.451485 10.406343 32 H 5.664164 6.313778 7.002077 6.630670 5.798994 33 H 5.513591 6.103203 5.986526 4.899291 3.914145 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718673 37 H 5.620884 6.455970 7.292203 7.671048 7.171173 38 H 7.190540 7.817524 8.373581 8.754051 8.426589 39 H 9.207526 9.664827 9.977548 10.338983 10.161636 40 H 8.326654 8.617266 8.319268 8.282087 8.232145 41 H 5.995465 6.454594 6.286852 6.171623 5.937238 42 H 4.304575 5.236327 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010788 6.458560 8.787051 8.609343 9.786119 34 H 2.952530 3.073433 4.322283 4.697472 6.032268 35 H 4.929626 5.373521 6.847109 6.424918 7.131651 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351375 43 H 3.057996 4.073608 6.035688 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776482 11.402043 33 H 11.074168 12.194518 12.175152 11.023474 9.775732 34 H 6.937784 8.214770 8.683272 7.987239 6.667042 35 H 8.197050 9.055444 8.979428 8.022989 7.045077 36 H 6.270535 7.329571 7.304653 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740129 9.747508 8.640732 7.374740 43 H 8.487239 9.693058 9.916911 8.980130 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073584 5.610190 6.085541 0.000000 35 H 10.098255 8.024354 6.979199 4.187780 0.000000 36 H 8.618721 6.901069 4.882457 3.961572 5.184234 37 H 6.628427 9.736953 9.759677 5.032446 7.664703 38 H 4.579120 11.772933 11.295724 6.813349 8.525168 39 H 2.673591 14.052629 13.176768 8.982347 9.940561 40 H 2.673766 13.255369 11.196543 8.610447 8.216694 41 H 4.593569 10.783059 8.885526 6.287913 6.415612 42 H 11.050031 5.198644 2.576485 4.789561 6.248639 43 H 11.272326 4.796762 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882132 10.717032 8.887261 43 H 3.194339 6.906355 8.550961 10.577580 9.394382 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010069 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978340624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000010 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2757 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000077 -0.000000504 2 9 0.000000604 0.000001921 -0.000000457 3 9 0.000001275 -0.000000138 0.000000647 4 8 -0.000000437 -0.000000050 -0.000000226 5 1 -0.000000418 0.000000081 -0.000000204 6 7 0.000000914 -0.000000168 0.000000449 7 7 -0.000000016 -0.000000067 0.000000060 8 7 0.000000404 -0.000000436 0.000000361 9 7 -0.000000311 -0.000000224 -0.000000042 10 7 -0.000000647 -0.000000583 -0.000000142 11 6 0.000000342 0.000000056 0.000000159 12 6 0.000000948 -0.000000463 0.000000616 13 6 0.000000248 -0.000000672 0.000000396 14 6 0.000000040 -0.000000150 0.000000093 15 6 0.000000534 0.000000267 0.000000111 16 6 0.000000351 0.000000917 -0.000000213 17 6 0.000000739 0.000001318 -0.000000187 18 6 0.000001300 0.000001310 0.000000114 19 6 0.000001542 0.000000752 0.000000406 20 6 0.000001187 0.000000334 0.000000409 21 6 0.000000113 -0.000000233 0.000000174 22 6 -0.000000341 -0.000000140 -0.000000106 23 6 -0.000001143 0.000000062 -0.000000571 24 6 -0.000000727 -0.000000120 -0.000000289 25 6 -0.000000713 -0.000000214 -0.000000239 26 6 -0.000001172 -0.000000106 -0.000000527 27 6 -0.000001181 -0.000000216 -0.000000468 28 6 -0.000000684 -0.000000418 -0.000000195 29 6 -0.000000202 -0.000000479 0.000000087 30 6 -0.000000234 -0.000000447 0.000000047 31 6 -0.000000673 -0.000000444 -0.000000011 32 1 0.000000183 0.000000317 -0.000000035 33 1 0.000001263 -0.000000669 0.000000853 34 1 -0.000000101 0.000000944 -0.000000430 35 1 0.000001525 0.000001580 0.000000127 36 1 0.000000372 -0.000000553 0.000000396 37 1 -0.000001571 0.000000166 -0.000000806 38 1 -0.000001565 0.000000034 -0.000000747 39 1 -0.000001534 -0.000000116 -0.000000666 40 1 0.000000156 -0.000000653 0.000000339 41 1 0.000000126 -0.000000493 0.000000255 42 1 0.000000602 -0.000000858 0.000000624 43 1 -0.000000117 -0.000001027 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 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 0.000000122 RMS 0.000000031 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 76 DE= -5.00D-12 DEPred=-7.77D-12 R= 6.44D-01 Trust test= 6.44D-01 RLast= 3.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00177 0.00239 0.00400 0.00976 Eigenvalues --- 0.01205 0.01498 0.01519 0.01538 0.01822 Eigenvalues --- 0.01855 0.01919 0.01972 0.02046 0.02105 Eigenvalues --- 0.02125 0.02170 0.02172 0.02199 0.02212 Eigenvalues --- 0.02224 0.02234 0.02241 0.02251 0.02392 Eigenvalues --- 0.02458 0.02533 0.02594 0.02633 0.02757 Eigenvalues --- 0.02852 0.03677 0.04441 0.05307 0.05641 Eigenvalues --- 0.05724 0.05874 0.06695 0.06736 0.07552 Eigenvalues --- 0.08136 0.08514 0.09162 0.10218 0.12526 Eigenvalues --- 0.13066 0.14588 0.15839 0.15916 0.15976 Eigenvalues --- 0.15987 0.16001 0.16007 0.16017 0.16102 Eigenvalues --- 0.16745 0.17625 0.20103 0.20707 0.21190 Eigenvalues --- 0.22046 0.22749 0.22927 0.23051 0.23979 Eigenvalues --- 0.24244 0.24347 0.24379 0.24629 0.25011 Eigenvalues --- 0.25211 0.25824 0.26019 0.27170 0.28118 Eigenvalues --- 0.29258 0.30139 0.30790 0.31851 0.32466 Eigenvalues --- 0.33378 0.34196 0.34412 0.35020 0.35065 Eigenvalues --- 0.35283 0.35346 0.35400 0.35444 0.35477 Eigenvalues --- 0.35553 0.35604 0.35735 0.35834 0.35941 Eigenvalues --- 0.36056 0.36253 0.36897 0.40562 0.42345 Eigenvalues --- 0.42758 0.44112 0.44261 0.46053 0.46430 Eigenvalues --- 0.46930 0.47890 0.48450 0.49244 0.50135 Eigenvalues --- 0.51045 0.51513 0.52574 0.52939 0.53524 Eigenvalues --- 0.54997 0.56453 0.57129 0.59092 0.61234 Eigenvalues --- 0.65038 0.67956 1.35339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.39937507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81152 0.18848 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 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00001 -0.00001 -0.81323 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00002 0.00002 2.25191 D24 0.09526 0.00000 0.00000 0.00002 0.00002 0.09528 D25 -1.97484 0.00000 0.00000 0.00002 0.00002 -1.97482 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45041 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00001 0.00001 -0.07507 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19206 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07979 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00002 0.00002 -0.09140 D76 3.02309 0.00000 0.00000 0.00002 0.00002 3.02311 D77 1.24750 0.00000 0.00000 0.00002 0.00002 1.24752 D78 -1.92118 0.00000 0.00000 0.00002 0.00002 -1.92116 D79 -2.68798 0.00000 0.00000 0.00002 0.00002 -2.68796 D80 0.42653 0.00000 0.00000 0.00002 0.00002 0.42655 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14154 -0.00000 -0.00000 0.00001 0.00001 -3.14153 D86 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00005 D87 -0.00063 -0.00000 -0.00000 0.00001 0.00001 -0.00062 D88 3.14095 0.00000 -0.00000 0.00001 0.00001 3.14096 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.131107D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732474 5.276426 7.318773 2 9 0 -1.124406 7.878732 3.771806 3 9 0 3.833943 9.718391 3.960056 4 8 0 3.139072 5.677518 4.877576 5 1 0 3.376401 5.429723 3.957968 6 7 0 5.319154 7.406058 0.969654 7 7 0 4.495474 6.001710 2.519255 8 7 0 4.997227 7.112991 3.110236 9 7 0 2.016850 7.547581 8.471755 10 7 0 -0.447733 9.373972 15.437919 11 6 0 4.708861 6.227697 1.237349 12 6 0 5.478522 7.936192 2.169387 13 6 0 4.933972 7.260233 4.555029 14 6 0 3.530281 6.987446 5.059162 15 6 0 2.380743 8.044585 4.920333 16 6 0 1.044459 7.520406 4.566201 17 6 0 0.090683 8.348052 4.105476 18 6 0 0.283323 9.778607 4.194170 19 6 0 1.558814 10.217529 4.182728 20 6 0 2.589556 9.395964 4.384080 21 6 0 3.039341 7.615311 6.291259 22 6 0 2.290216 6.928039 7.363107 23 6 0 1.089583 5.482281 8.895311 24 6 0 1.333004 6.743721 9.357240 25 6 0 0.942554 7.293526 10.668598 26 6 0 0.246964 6.522287 11.606554 27 6 0 -0.112738 7.051929 12.832781 28 6 0 0.221287 8.374069 13.142932 29 6 0 0.915908 9.154785 12.215099 30 6 0 1.270484 8.614392 10.990976 31 6 0 -0.148974 8.927368 14.412667 32 1 0 4.414218 5.518384 0.477262 33 1 0 5.925188 8.892184 2.399013 34 1 0 0.837592 6.466782 4.694198 35 1 0 -0.579321 10.398814 4.431550 36 1 0 3.646352 8.420471 6.691199 37 1 0 0.579857 4.667481 9.386913 38 1 0 -0.019707 5.495957 11.383302 39 1 0 -0.651388 6.446377 13.552228 40 1 0 1.174620 10.179423 12.455761 41 1 0 1.808474 9.212762 10.266846 42 1 0 5.278496 8.256942 4.810761 43 1 0 5.595318 6.522898 5.016528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245449 0.000000 3 F 5.952159 5.291975 0.000000 4 O 2.845845 4.923952 4.201588 0.000000 5 H 3.744464 5.127335 4.313006 0.981533 0.000000 6 N 7.596770 7.042367 4.061434 4.797131 4.075562 7 N 5.585301 6.056001 4.040699 2.739819 1.910337 8 N 5.634125 6.204709 2.977169 2.938846 2.485782 9 N 2.562885 5.662744 5.326318 4.204122 5.167976 10 N 9.352203 11.780994 12.255313 11.749458 12.726758 11 C 6.837216 6.570875 4.512600 4.002274 3.132727 12 C 6.900972 6.794829 3.014527 4.231894 3.728313 13 C 4.671548 6.140026 2.758007 2.414682 2.476544 14 C 3.356418 4.910986 2.959443 1.379104 1.913846 15 C 3.719606 3.692247 2.415688 2.485939 2.958882 16 C 3.617384 2.337399 3.602744 2.807239 3.190432 17 C 4.738738 1.344633 3.988856 4.125598 4.397083 18 C 5.668582 2.402003 3.558839 5.043934 5.341883 19 C 5.854864 3.583085 2.339857 4.857131 5.126131 20 C 5.130069 4.058372 1.353607 3.791087 4.065927 21 C 2.869506 4.873789 3.238649 2.400726 3.214755 22 C 1.743808 5.045879 4.663680 2.908990 3.875529 23 C 1.714979 6.074127 7.059240 4.514500 5.441475 24 C 2.543202 6.206785 6.650786 4.946318 5.920659 25 C 3.989234 7.223609 7.697054 6.400945 7.377664 26 C 4.705738 8.068697 9.030528 7.372724 8.335943 27 C 6.079596 9.154689 10.070330 8.703364 9.673052 28 C 6.767562 9.480203 9.959101 9.170657 10.148274 29 C 6.299400 8.779544 8.773728 8.418615 9.386710 30 C 4.984026 7.641538 7.564653 7.034948 8.002512 31 C 8.197106 10.736807 11.213671 10.596731 11.574218 32 H 7.352317 6.863062 5.486951 4.584113 3.633213 33 H 7.406524 7.253166 2.737295 4.923393 4.573324 34 H 3.017641 2.587246 4.482192 2.439954 2.839556 35 H 6.318173 2.661427 4.490231 6.026277 6.368978 36 H 3.733871 5.619294 3.029675 3.327213 4.060541 37 H 2.444696 6.689250 8.096390 5.282411 6.154276 38 H 4.431560 8.051884 9.369319 7.234314 8.165385 39 H 6.775511 9.896062 11.083052 9.497806 10.454975 40 H 7.123146 9.273066 8.914120 9.030786 9.980980 41 H 4.918500 7.250308 6.643326 6.581236 7.521418 42 H 5.267625 6.497663 2.224020 3.351869 3.512604 43 H 4.666433 6.967231 3.798651 2.601369 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630653 6.149586 0.000000 10 N 15.699056 14.237251 13.664969 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200975 14.602796 13 C 3.608953 2.433215 1.453654 4.892128 12.323471 14 C 4.483233 2.890398 2.442541 3.774919 11.368320 15 C 4.964860 3.796129 3.315163 3.604446 10.972109 16 C 5.587597 4.290213 4.232043 4.024877 11.129088 17 C 6.169088 5.236755 5.156554 4.838932 11.391517 18 C 6.433202 5.900212 5.522799 5.126435 11.274753 19 C 5.689320 5.400392 4.755110 5.072886 11.463731 20 C 4.802992 4.316370 3.554085 4.522566 11.463549 21 C 5.793170 4.353395 3.768893 2.409281 9.945549 22 C 7.090783 5.402236 5.044703 1.299100 8.870261 23 C 9.187286 7.247343 7.169099 2.303191 7.766230 24 C 9.310193 7.570326 7.251755 1.377650 6.860313 25 C 10.641279 8.983531 8.579150 2.458613 5.385868 26 C 11.817436 10.044891 9.751992 3.743086 4.826393 27 C 13.052380 11.344928 10.983777 4.878459 3.505831 28 C 13.233064 11.694412 11.182795 5.072181 2.591208 29 C 12.202731 10.805765 10.184528 4.219929 3.506298 30 C 10.875601 9.433808 8.845840 2.835775 4.827477 31 C 14.592100 13.098993 12.550709 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345833 14.520995 34 H 5.902446 4.280978 4.497675 4.102282 11.204077 35 H 7.465476 6.981758 6.606087 5.585060 11.054762 36 H 6.046766 4.896584 4.044461 2.566630 9.704421 37 H 10.040467 8.017290 8.055454 3.346257 7.734447 38 H 11.857317 9.960621 9.809589 4.102905 5.626911 39 H 13.960284 12.182546 11.890603 5.843231 3.488283 40 H 12.521955 11.278985 10.552448 4.848530 3.489132 41 H 10.100833 8.806588 8.111366 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123281 43 H 4.151316 2.778068 2.083236 5.078780 12.379519 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481926 2.538650 0.000000 14 C 4.070937 3.612002 1.516216 0.000000 15 C 4.720761 4.144356 2.695855 1.567882 0.000000 16 C 5.116659 5.057520 3.898221 2.589665 1.478454 17 C 5.835206 5.739937 4.984265 3.819895 2.449583 18 C 6.398214 5.872336 5.301034 4.368240 2.816614 19 C 5.875101 4.962071 4.502876 3.884359 2.437481 20 C 4.942801 3.921979 3.175981 2.672388 1.468807 21 C 5.500435 4.800250 2.594264 1.467413 1.580338 22 C 6.623084 6.177086 3.871060 2.617146 2.687381 23 C 8.502894 8.397768 6.064527 4.789422 4.902341 24 C 8.808821 8.382872 6.024532 4.833312 4.740902 25 C 10.211245 9.655290 7.301250 6.185126 5.972858 26 C 11.292286 10.882484 8.499213 7.339270 7.181641 27 C 12.584960 12.072782 9.697105 8.585155 8.355217 28 C 12.903028 12.175752 9.859113 8.844179 8.507817 29 C 11.977701 11.100394 8.854989 7.920842 7.522759 30 C 10.613764 9.797345 7.528367 6.552866 6.197586 31 C 14.299503 13.511071 11.215556 10.236614 9.863224 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054627 4.431542 34 H 5.195546 5.483801 4.174837 2.766743 2.218539 35 H 7.454261 6.919491 6.345261 5.377746 3.813566 36 H 5.973413 4.902873 2.750880 2.174989 2.208852 37 H 9.268136 9.315260 7.001984 5.728583 5.882037 38 H 11.217627 11.003703 8.618405 7.404167 7.350349 39 H 13.432660 13.014009 10.621121 9.482156 9.287503 40 H 12.408052 11.373880 9.223663 8.393302 7.924326 41 H 9.942569 8.981522 6.797497 5.919174 5.502485 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892961 3.180762 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742878 4.083291 3.661885 2.647709 22 C 3.118572 4.179299 4.711212 4.633627 3.880059 23 C 4.785100 5.670358 6.419439 6.697103 6.157762 24 C 4.862156 5.630121 6.080268 6.236498 5.774568 25 C 6.107464 6.701662 6.966236 7.141154 6.828472 26 C 7.155335 7.721658 8.096196 8.395770 8.118491 27 C 8.360318 8.825370 9.067372 9.361545 9.174826 28 C 8.658329 9.038437 9.058528 9.245138 9.130742 29 C 7.822618 8.191324 8.069983 8.127837 8.011499 30 C 6.521168 6.990921 6.966094 7.000388 6.782469 31 C 10.017820 10.326239 10.263000 10.451445 10.406329 32 H 5.664167 6.313787 7.002085 6.630668 5.798986 33 H 5.513619 6.103241 5.986566 4.899326 3.914170 34 H 1.081342 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324116 36 H 3.477870 4.397043 4.403369 3.725541 2.718677 37 H 5.620881 6.455963 7.292196 7.671044 7.171176 38 H 7.190529 7.817504 8.373562 8.754040 8.426589 39 H 9.207504 9.664790 9.977510 10.338961 10.161630 40 H 8.326612 8.617197 8.319192 8.282036 8.232125 41 H 5.995427 6.454534 6.286785 6.171578 5.937221 42 H 4.304575 5.236328 5.258080 4.251395 2.951241 43 H 4.680613 5.870452 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864274 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406023 3.776843 2.419855 28 C 7.447319 6.306968 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119996 4.128568 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478889 10.911778 33 H 5.010799 6.458569 8.787059 8.609354 9.786133 34 H 2.952528 3.073427 4.322278 4.697456 6.032245 35 H 4.929617 5.373504 6.847094 6.424882 7.131598 36 H 1.084757 2.125539 4.475280 3.907792 4.939659 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724116 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148527 6.475282 6.207030 7.351382 43 H 3.057994 4.073607 6.035685 6.087518 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643855 12.776478 11.402040 33 H 11.074180 12.194532 12.175168 11.023492 9.775749 34 H 6.937765 8.214746 8.683241 7.987205 6.667011 35 H 8.197005 9.055386 8.979351 8.022902 7.044999 36 H 6.270539 7.329576 7.304661 6.205482 4.916344 37 H 2.911688 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631810 9.740137 9.747520 8.640747 7.374753 43 H 8.487246 9.693069 9.916929 8.980152 7.666327 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461967 4.166375 0.000000 34 H 10.073551 5.610193 6.085564 0.000000 35 H 10.098170 8.024365 6.979239 4.187780 0.000000 36 H 8.618730 6.901068 4.882466 3.961571 5.184223 37 H 6.628426 9.736952 9.759683 5.032443 7.664691 38 H 4.579120 11.772930 11.295732 6.813338 8.525140 39 H 2.673591 14.052625 13.176780 8.982326 9.940509 40 H 2.673766 13.255365 11.196564 8.610409 8.216592 41 H 4.593569 10.783056 8.885545 6.287879 6.415525 42 H 11.050045 5.198643 2.576484 4.789561 6.248635 43 H 11.272347 4.796767 3.545943 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243083 0.000000 39 H 8.333147 4.693644 2.450829 0.000000 40 H 6.514103 6.336645 4.950902 4.297927 0.000000 41 H 4.097654 4.789923 4.289913 4.949499 2.475389 42 H 2.495332 7.476804 8.882133 10.717039 8.887280 43 H 3.194335 6.906351 8.550960 10.577589 9.394410 41 42 43 41 H 0.000000 42 H 6.536322 0.000000 43 H 7.010093 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201970 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983788896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000013 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2835. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2254 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3002. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001055 0.000000139 -0.000000546 2 9 0.000000524 0.000001852 -0.000000527 3 9 0.000001369 -0.000000059 0.000000747 4 8 -0.000000457 -0.000000064 -0.000000182 5 1 -0.000000400 0.000000047 -0.000000244 6 7 0.000000824 -0.000000100 0.000000409 7 7 0.000000228 -0.000000170 0.000000104 8 7 0.000000423 -0.000000358 0.000000352 9 7 -0.000000199 -0.000000260 -0.000000052 10 7 -0.000000581 -0.000000639 -0.000000152 11 6 0.000000368 0.000000007 0.000000179 12 6 0.000000799 -0.000000468 0.000000676 13 6 0.000000183 -0.000000737 0.000000326 14 6 0.000000189 0.000000080 0.000000127 15 6 0.000000214 0.000000138 -0.000000024 16 6 0.000000428 0.000000937 -0.000000111 17 6 0.000000931 0.000001504 -0.000000153 18 6 0.000001222 0.000001018 0.000000103 19 6 0.000001562 0.000001004 0.000000295 20 6 0.000001131 0.000000165 0.000000545 21 6 0.000000088 -0.000000347 0.000000278 22 6 -0.000000323 -0.000000162 -0.000000134 23 6 -0.000001185 0.000000056 -0.000000646 24 6 -0.000000722 -0.000000088 -0.000000262 25 6 -0.000000726 -0.000000170 -0.000000267 26 6 -0.000001239 -0.000000104 -0.000000489 27 6 -0.000001127 0.000000060 -0.000000389 28 6 -0.000000724 -0.000000391 -0.000000005 29 6 -0.000000306 -0.000000621 0.000000304 30 6 -0.000000227 -0.000000430 0.000000069 31 6 -0.000000603 -0.000000524 -0.000000348 32 1 0.000000230 0.000000301 -0.000000045 33 1 0.000001209 -0.000000636 0.000000834 34 1 -0.000000102 0.000001004 -0.000000429 35 1 0.000001545 0.000001610 0.000000050 36 1 0.000000356 -0.000000529 0.000000350 37 1 -0.000001579 0.000000147 -0.000000806 38 1 -0.000001591 0.000000022 -0.000000772 39 1 -0.000001524 -0.000000116 -0.000000705 40 1 0.000000200 -0.000000697 0.000000328 41 1 0.000000154 -0.000000494 0.000000228 42 1 0.000000598 -0.000000869 0.000000632 43 1 -0.000000104 -0.000001054 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001852 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 0.000000344 RMS 0.000000093 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 77 DE= -5.00D-12 DEPred=-1.13D-11 R= 4.42D-01 Trust test= 4.42D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00196 0.00272 0.00416 0.00947 Eigenvalues --- 0.01241 0.01505 0.01537 0.01544 0.01823 Eigenvalues --- 0.01857 0.01933 0.01962 0.02055 0.02103 Eigenvalues --- 0.02124 0.02158 0.02171 0.02186 0.02212 Eigenvalues --- 0.02225 0.02234 0.02242 0.02249 0.02390 Eigenvalues --- 0.02468 0.02534 0.02595 0.02635 0.02738 Eigenvalues --- 0.02900 0.03683 0.04200 0.05347 0.05642 Eigenvalues --- 0.05725 0.05879 0.06651 0.06740 0.07552 Eigenvalues --- 0.08112 0.08526 0.09111 0.10259 0.12560 Eigenvalues --- 0.13041 0.14483 0.15837 0.15924 0.15963 Eigenvalues --- 0.15985 0.16001 0.16005 0.16017 0.16106 Eigenvalues --- 0.16818 0.17624 0.20073 0.20730 0.21201 Eigenvalues --- 0.22052 0.22695 0.22918 0.23095 0.23979 Eigenvalues --- 0.24297 0.24355 0.24359 0.24630 0.25014 Eigenvalues --- 0.25223 0.25833 0.26039 0.27305 0.28192 Eigenvalues --- 0.29300 0.30128 0.30826 0.31912 0.32480 Eigenvalues --- 0.33378 0.34235 0.34424 0.35025 0.35056 Eigenvalues --- 0.35272 0.35341 0.35395 0.35454 0.35475 Eigenvalues --- 0.35539 0.35619 0.35727 0.35837 0.35948 Eigenvalues --- 0.36055 0.36252 0.36931 0.40523 0.42341 Eigenvalues --- 0.42759 0.43785 0.44434 0.46054 0.46483 Eigenvalues --- 0.46930 0.47977 0.48447 0.49359 0.50097 Eigenvalues --- 0.51063 0.51522 0.52534 0.52848 0.53526 Eigenvalues --- 0.54928 0.56431 0.57145 0.59083 0.61244 Eigenvalues --- 0.65042 0.67971 1.31748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.10776920D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.14412 1.14412 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00001 -0.00000 2.96286 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 -0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00785 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81323 0.00000 0.00001 -0.00002 -0.00001 -0.81324 D6 1.73369 -0.00000 0.00001 -0.00002 -0.00001 1.73367 D7 2.95469 0.00000 0.00000 -0.00002 -0.00001 2.95468 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00001 0.00001 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00001 -0.00001 0.01005 D20 -0.87104 -0.00000 -0.00002 0.00003 0.00001 -0.87102 D21 -3.02767 -0.00000 -0.00002 0.00003 0.00001 -3.02765 D22 1.18541 -0.00000 -0.00002 0.00003 0.00001 1.18542 D23 2.25191 -0.00000 -0.00002 0.00004 0.00002 2.25194 D24 0.09528 -0.00000 -0.00002 0.00005 0.00002 0.09531 D25 -1.97482 -0.00000 -0.00002 0.00005 0.00002 -1.97480 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14990 D31 -1.35013 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00001 0.00001 0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00001 0.00001 -0.00000 2.45041 D42 -0.07507 -0.00000 -0.00001 0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00001 -0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00001 -0.00000 -2.85305 D48 0.30298 0.00000 0.00001 -0.00001 -0.00000 0.30298 D49 -0.25773 0.00000 0.00001 -0.00001 -0.00000 -0.25773 D50 2.89831 -0.00000 0.00001 -0.00001 -0.00000 2.89831 D51 2.32127 0.00000 0.00001 -0.00001 -0.00000 2.32126 D52 -0.80589 0.00000 0.00001 -0.00001 -0.00000 -0.80589 D53 0.03129 -0.00000 -0.00001 0.00002 0.00000 0.03129 D54 3.04262 -0.00000 -0.00001 0.00001 0.00000 3.04263 D55 -2.52023 -0.00000 -0.00001 0.00001 0.00000 -2.52023 D56 0.49110 -0.00000 -0.00001 0.00001 0.00000 0.49110 D57 1.19206 -0.00000 -0.00002 0.00002 0.00000 1.19206 D58 -2.07979 -0.00000 -0.00001 0.00002 0.00000 -2.07979 D59 -0.21469 -0.00000 -0.00000 0.00001 0.00000 -0.21469 D60 -2.56660 -0.00000 -0.00000 0.00001 0.00000 -2.56659 D61 2.31341 -0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00001 0.00000 0.46909 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48439 D70 -2.48090 -0.00000 -0.00000 0.00001 0.00000 -2.48089 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25719 D72 2.69569 0.00000 0.00000 -0.00001 -0.00000 2.69569 D73 2.76663 0.00000 0.00001 -0.00001 0.00000 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00002 0.00003 0.00000 -0.09139 D76 3.02311 -0.00000 -0.00002 0.00003 0.00001 3.02312 D77 1.24752 -0.00000 -0.00002 0.00002 0.00000 1.24752 D78 -1.92116 -0.00000 -0.00002 0.00002 0.00000 -1.92115 D79 -2.68796 -0.00000 -0.00002 0.00002 0.00000 -2.68796 D80 0.42655 -0.00000 -0.00002 0.00002 0.00000 0.42655 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14153 -0.00000 -0.00001 -0.00003 -0.00004 -3.14157 D86 0.00005 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 D87 -0.00062 -0.00000 -0.00001 -0.00003 -0.00004 -0.00066 D88 3.14096 -0.00000 -0.00001 -0.00003 -0.00004 3.14092 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.237772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732495 5.276420 7.318782 2 9 0 -1.124411 7.878711 3.771823 3 9 0 3.833931 9.718391 3.960050 4 8 0 3.139081 5.677516 4.877580 5 1 0 3.376400 5.429725 3.957967 6 7 0 5.319162 7.406065 0.969650 7 7 0 4.495458 6.001726 2.519247 8 7 0 4.997223 7.112999 3.110230 9 7 0 2.016855 7.547581 8.471756 10 7 0 -0.447748 9.373980 15.437910 11 6 0 4.708852 6.227712 1.237341 12 6 0 5.478534 7.936195 2.169385 13 6 0 4.933973 7.260238 4.555024 14 6 0 3.530285 6.987447 5.059162 15 6 0 2.380742 8.044578 4.920333 16 6 0 1.044459 7.520395 4.566206 17 6 0 0.090677 8.348036 4.105487 18 6 0 0.283312 9.778592 4.194181 19 6 0 1.558801 10.217519 4.182732 20 6 0 2.589548 9.395959 4.384079 21 6 0 3.039345 7.615310 6.291260 22 6 0 2.290226 6.928037 7.363110 23 6 0 1.089603 5.482276 8.895318 24 6 0 1.333013 6.743720 9.357243 25 6 0 0.942557 7.293527 10.668598 26 6 0 0.246932 6.522301 11.606538 27 6 0 -0.112773 7.051945 12.832763 28 6 0 0.221282 8.374074 13.142928 29 6 0 0.915936 9.154778 12.215109 30 6 0 1.270516 8.614382 10.990988 31 6 0 -0.148984 8.927375 14.412660 32 1 0 4.414201 5.518405 0.477253 33 1 0 5.925211 8.892181 2.399013 34 1 0 0.837597 6.466769 4.694204 35 1 0 -0.579332 10.398796 4.431569 36 1 0 3.646352 8.420475 6.691197 37 1 0 0.579885 4.667473 9.386924 38 1 0 -0.019764 5.495981 11.383275 39 1 0 -0.651450 6.446403 13.552199 40 1 0 1.174670 10.179408 12.455781 41 1 0 1.808531 9.212743 10.266869 42 1 0 5.278495 8.256949 4.810757 43 1 0 5.595324 6.522905 5.016519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245451 0.000000 3 F 5.952161 5.291976 0.000000 4 O 2.845844 4.923954 4.201588 0.000000 5 H 3.744462 5.127326 4.313003 0.981533 0.000000 6 N 7.596778 7.042385 4.061435 4.797139 4.075571 7 N 5.585299 6.055984 4.040684 2.739818 1.910339 8 N 5.634126 6.204709 2.977164 2.938847 2.485787 9 N 2.562885 5.662735 5.326318 4.204121 5.167975 10 N 9.352203 11.780972 12.255312 11.749458 12.726757 11 C 6.837220 6.570871 4.512590 4.002278 3.132733 12 C 6.900978 6.794850 3.014536 4.231901 3.728322 13 C 4.671547 6.140027 2.758007 2.414682 2.476548 14 C 3.356418 4.910986 2.959443 1.379105 1.913846 15 C 3.719608 3.692247 2.415688 2.485938 2.958875 16 C 3.617387 2.337399 3.602744 2.807240 3.190423 17 C 4.738740 1.344633 3.988856 4.125599 4.397075 18 C 5.668581 2.402003 3.558839 5.043934 5.341875 19 C 5.854864 3.583085 2.339857 4.857131 5.126124 20 C 5.130070 4.058373 1.353607 3.791087 4.065922 21 C 2.869506 4.873788 3.238650 2.400726 3.214754 22 C 1.743808 5.045876 4.663681 2.908989 3.875527 23 C 1.714979 6.074122 7.059241 4.514499 5.441474 24 C 2.543203 6.206775 6.650786 4.946317 5.920658 25 C 3.989234 7.223593 7.697053 6.400945 7.377663 26 C 4.705738 8.068656 9.030522 7.372725 8.335942 27 C 6.079597 9.154649 10.070325 8.703365 9.673052 28 C 6.767562 9.480184 9.959099 9.170657 10.148273 29 C 6.299401 8.779547 8.773731 8.418614 9.386708 30 C 4.984026 7.641547 7.564656 7.034947 8.002510 31 C 8.197106 10.736786 11.213669 10.596732 11.574217 32 H 7.352321 6.863050 5.486937 4.584117 3.633218 33 H 7.406532 7.253199 2.737319 4.923401 4.573333 34 H 3.017646 2.587246 4.482192 2.439954 2.839547 35 H 6.318171 2.661429 4.490231 6.026276 6.368970 36 H 3.733871 5.619291 3.029676 3.327214 4.060542 37 H 2.444696 6.689247 8.096391 5.282410 6.154274 38 H 4.431560 8.051823 9.369311 7.234316 8.165385 39 H 6.775511 9.896007 11.083044 9.497807 10.454975 40 H 7.123146 9.273085 8.914126 9.030784 9.980978 41 H 4.918500 7.250340 6.643335 6.581234 7.521415 42 H 5.267623 6.497665 2.224023 3.351869 3.512607 43 H 4.666431 6.967231 3.798653 2.601368 2.690576 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197978 6.630649 6.149586 0.000000 10 N 15.699060 14.237248 13.664971 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200980 14.602801 13 C 3.608953 2.433215 1.453654 4.892129 12.323475 14 C 4.483238 2.890393 2.442540 3.774920 11.368320 15 C 4.964867 3.796114 3.315159 3.604445 10.972105 16 C 5.587608 4.290197 4.232041 4.024874 11.129079 17 C 6.169103 5.236737 5.156553 4.838924 11.391500 18 C 6.433216 5.900194 5.522797 5.126424 11.274733 19 C 5.689330 5.400374 4.755107 5.072879 11.463718 20 C 4.802999 4.316353 3.554081 4.522563 11.463543 21 C 5.793175 4.353390 3.768892 2.409281 9.945549 22 C 7.090789 5.402232 5.044703 1.299100 8.870261 23 C 9.187293 7.247342 7.169100 2.303191 7.766230 24 C 9.310198 7.570324 7.251756 1.377650 6.860313 25 C 10.641284 8.983528 8.579151 2.458612 5.385868 26 C 11.817442 10.044891 9.751996 3.743085 4.826393 27 C 13.052386 11.344927 10.983781 4.878459 3.505831 28 C 13.233068 11.694409 11.182796 5.072181 2.591208 29 C 12.202735 10.805760 10.184526 4.219929 3.506299 30 C 10.875605 9.433802 8.845837 2.835775 4.827477 31 C 14.592105 13.098990 12.550710 6.472174 1.157520 32 H 2.150504 2.099986 3.132925 8.589348 16.196459 33 H 2.149166 3.226976 2.128962 7.345842 14.521005 34 H 5.902457 4.280964 4.497674 4.102280 11.204071 35 H 7.465491 6.981740 6.606085 5.585044 11.054732 36 H 6.046769 4.896579 4.044461 2.566631 9.704423 37 H 10.040474 8.017289 8.055455 3.346257 7.734448 38 H 11.857324 9.960623 9.809596 4.102904 5.626910 39 H 13.960290 12.182546 11.890608 5.843231 3.488282 40 H 12.521958 11.278978 10.552444 4.848530 3.489133 41 H 10.100837 8.806581 8.111360 2.457356 5.644152 42 H 3.934432 3.309107 2.068701 4.954232 12.123284 43 H 4.151311 2.778075 2.083236 5.078785 12.379529 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481926 2.538649 0.000000 14 C 4.070937 3.612009 1.516216 0.000000 15 C 4.720755 4.144367 2.695854 1.567880 0.000000 16 C 5.116653 5.057535 3.898220 2.589665 1.478454 17 C 5.835201 5.739956 4.984265 3.819895 2.449583 18 C 6.398207 5.872355 5.301034 4.368239 2.816614 19 C 5.875092 4.962087 4.502876 3.884358 2.437481 20 C 4.942792 3.921992 3.175981 2.672387 1.468808 21 C 5.500434 4.800256 2.594264 1.467413 1.580339 22 C 6.623084 6.177092 3.871060 2.617146 2.687381 23 C 8.502896 8.397774 6.064527 4.789422 4.902341 24 C 8.808822 8.382878 6.024534 4.833312 4.740901 25 C 10.211245 9.655295 7.301253 6.185127 5.972856 26 C 11.292287 10.882491 8.499221 7.339272 7.181631 27 C 12.584961 12.072790 9.697113 8.585157 8.355208 28 C 12.903028 12.175758 9.859116 8.844179 8.507814 29 C 11.977700 11.100397 8.854987 7.920841 7.522763 30 C 10.613763 9.797349 7.528364 6.552865 6.197591 31 C 14.299503 13.511076 11.215560 10.236614 9.863221 32 H 1.080588 3.137168 4.464568 4.892166 5.500679 33 H 3.150937 1.079889 2.879961 4.054636 4.431562 34 H 5.195542 5.483814 4.174837 2.766743 2.218539 35 H 7.454255 6.919511 6.345260 5.377744 3.813564 36 H 5.973412 4.902877 2.750881 2.174989 2.208852 37 H 9.268139 9.315265 7.001983 5.728583 5.882037 38 H 11.217629 11.003713 8.618418 7.404170 7.350333 39 H 13.432661 13.014017 10.621132 9.482158 9.287490 40 H 12.408050 11.373881 9.223657 8.393301 7.924334 41 H 9.942567 8.981523 6.797488 5.919172 5.502498 42 H 4.148685 2.668285 1.085139 2.174759 2.907590 43 H 3.892963 3.180755 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723988 2.345462 1.333394 0.000000 21 C 2.639013 3.742877 4.083289 3.661883 2.647709 22 C 3.118572 4.179296 4.711208 4.633625 3.880059 23 C 4.785099 5.670354 6.419433 6.697099 6.157761 24 C 4.862151 5.630112 6.080257 6.236491 5.774565 25 C 6.107457 6.701650 6.966220 7.141144 6.828468 26 C 7.155314 7.721625 8.096159 8.395745 8.118477 27 C 8.360299 8.825338 9.067337 9.361520 9.174814 28 C 8.658322 9.038422 9.058509 9.245126 9.130737 29 C 7.822624 8.191328 8.069984 8.127840 8.011502 30 C 6.521176 6.990929 6.966099 7.000393 6.782474 31 C 10.017812 10.326223 10.262980 10.451432 10.406323 32 H 5.664156 6.313775 7.002071 6.630653 5.798972 33 H 5.513643 6.103272 5.986600 4.899358 3.914196 34 H 1.081343 2.107994 3.394911 3.853552 3.427194 35 H 3.307570 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397041 4.403363 3.725538 2.718675 37 H 5.620881 6.455961 7.292192 7.671043 7.171177 38 H 7.190497 7.817456 8.373511 8.754005 8.426570 39 H 9.207477 9.664747 9.977463 10.338928 10.161613 40 H 8.326625 8.617213 8.319207 8.282049 8.232134 41 H 5.995449 6.454562 6.286813 6.171602 5.937236 42 H 4.304576 5.236330 5.258081 4.251396 2.951243 43 H 4.680612 5.870452 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794661 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722905 6.621471 5.702798 4.228348 32 H 6.331660 7.342572 9.050861 9.478889 10.911778 33 H 5.010809 6.458579 8.787067 8.609363 9.786142 34 H 2.952530 3.073428 4.322279 4.697454 6.032241 35 H 4.929611 5.373496 6.847084 6.424866 7.131575 36 H 1.084757 2.125539 4.475280 3.907793 4.939660 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759960 4.148526 6.475281 6.207031 7.351384 43 H 3.057996 4.073609 6.035687 6.087523 7.361256 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716915 2.452473 1.433688 2.452549 3.717631 32 H 11.926229 13.247788 13.643854 12.776476 11.402038 33 H 11.074191 12.194543 12.175177 11.023499 9.775756 34 H 6.937747 8.214730 8.683236 7.987211 6.667020 35 H 8.196957 9.055338 8.979323 8.022899 7.045001 36 H 6.270543 7.329580 7.304662 6.205480 4.916341 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082518 42 H 8.631818 9.740144 9.747522 8.640744 7.374749 43 H 8.487264 9.693086 9.916938 8.980151 7.666324 31 32 33 34 35 31 C 0.000000 32 H 15.054545 0.000000 33 H 13.461976 4.166375 0.000000 34 H 10.073546 5.610185 6.085585 0.000000 35 H 10.098141 8.024352 6.979274 4.187780 0.000000 36 H 8.618731 6.901065 4.882473 3.961572 5.184215 37 H 6.628427 9.736955 9.759691 5.032445 7.664684 38 H 4.579120 11.772930 11.295746 6.813308 8.525076 39 H 2.673591 14.052624 13.176793 8.982303 9.940448 40 H 2.673766 13.255363 11.196569 8.610423 8.216606 41 H 4.593570 10.783054 8.885549 6.287900 6.415554 42 H 11.050048 5.198643 2.576484 4.789562 6.248634 43 H 11.272356 4.796771 3.545931 4.768963 7.313759 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243083 0.000000 39 H 8.333152 4.693645 2.450829 0.000000 40 H 6.514099 6.336645 4.950902 4.297927 0.000000 41 H 4.097647 4.789923 4.289912 4.949499 2.475389 42 H 2.495333 7.476802 8.882145 10.717049 8.887273 43 H 3.194339 6.906351 8.550986 10.577612 9.394402 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010079 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201973 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3985804473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000040 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2168. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3205 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2168. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2019 1902. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000967 0.000000114 -0.000000514 2 9 0.000000746 0.000002024 -0.000000454 3 9 0.000001343 -0.000000158 0.000000686 4 8 -0.000000517 0.000000129 -0.000000132 5 1 -0.000000331 0.000000105 -0.000000259 6 7 0.000000813 -0.000000157 0.000000670 7 7 0.000000100 -0.000000271 0.000000122 8 7 0.000000565 -0.000000532 0.000000485 9 7 -0.000000237 -0.000000178 -0.000000003 10 7 -0.000000808 -0.000000211 0.000000659 11 6 0.000000446 0.000000212 0.000000074 12 6 0.000000710 -0.000000271 0.000000244 13 6 0.000000276 -0.000000645 0.000000272 14 6 0.000000167 -0.000000489 0.000000123 15 6 0.000000456 0.000000493 0.000000203 16 6 0.000000339 0.000000777 -0.000000162 17 6 0.000000568 0.000001284 -0.000000203 18 6 0.000001360 0.000001384 0.000000118 19 6 0.000001545 0.000000708 0.000000472 20 6 0.000001085 0.000000245 0.000000371 21 6 0.000000172 -0.000000129 -0.000000046 22 6 -0.000000480 -0.000000174 -0.000000083 23 6 -0.000001307 -0.000000017 -0.000000588 24 6 -0.000000662 -0.000000170 -0.000000313 25 6 -0.000000744 -0.000000273 -0.000000276 26 6 -0.000001270 -0.000000174 -0.000000391 27 6 -0.000001162 -0.000000262 -0.000000479 28 6 -0.000000616 -0.000000259 -0.000000132 29 6 -0.000000246 -0.000000566 0.000000077 30 6 -0.000000206 -0.000000199 0.000000141 31 6 -0.000000485 -0.000000953 -0.000000994 32 1 0.000000200 0.000000279 0.000000026 33 1 0.000001292 -0.000000682 0.000000874 34 1 -0.000000081 0.000000963 -0.000000411 35 1 0.000001480 0.000001549 0.000000018 36 1 0.000000379 -0.000000607 0.000000409 37 1 -0.000001548 0.000000213 -0.000000799 38 1 -0.000001533 0.000000070 -0.000000728 39 1 -0.000001499 -0.000000127 -0.000000674 40 1 0.000000164 -0.000000653 0.000000321 41 1 0.000000096 -0.000000514 0.000000263 42 1 0.000000616 -0.000000869 0.000000626 43 1 -0.000000217 -0.000001011 0.000000387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002024 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 0.000000832 RMS 0.000000077 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 78 DE= -3.14D-11 DEPred=-7.24D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 9.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00213 0.00256 0.00329 0.00932 Eigenvalues --- 0.01254 0.01509 0.01523 0.01576 0.01823 Eigenvalues --- 0.01855 0.01925 0.01968 0.02046 0.02102 Eigenvalues --- 0.02123 0.02160 0.02170 0.02178 0.02210 Eigenvalues --- 0.02219 0.02233 0.02239 0.02252 0.02402 Eigenvalues --- 0.02435 0.02533 0.02595 0.02631 0.02736 Eigenvalues --- 0.02846 0.03695 0.04177 0.05356 0.05653 Eigenvalues --- 0.05728 0.05873 0.06675 0.06751 0.07547 Eigenvalues --- 0.07972 0.08540 0.09175 0.10460 0.12702 Eigenvalues --- 0.13085 0.14442 0.15855 0.15922 0.15946 Eigenvalues --- 0.15997 0.16002 0.16017 0.16022 0.16109 Eigenvalues --- 0.16886 0.17711 0.20056 0.20799 0.21201 Eigenvalues --- 0.22055 0.22739 0.22897 0.23044 0.23985 Eigenvalues --- 0.24324 0.24345 0.24439 0.24720 0.25022 Eigenvalues --- 0.25237 0.25845 0.26008 0.27267 0.28207 Eigenvalues --- 0.29385 0.30084 0.30856 0.31916 0.32424 Eigenvalues --- 0.33357 0.34186 0.34448 0.35023 0.35066 Eigenvalues --- 0.35290 0.35342 0.35400 0.35457 0.35476 Eigenvalues --- 0.35519 0.35618 0.35736 0.35844 0.35941 Eigenvalues --- 0.36043 0.36268 0.36878 0.40567 0.42389 Eigenvalues --- 0.42759 0.43745 0.44700 0.46056 0.46512 Eigenvalues --- 0.46949 0.48007 0.48437 0.49424 0.50258 Eigenvalues --- 0.51101 0.51509 0.52532 0.52809 0.53519 Eigenvalues --- 0.54981 0.56434 0.57129 0.59074 0.61351 Eigenvalues --- 0.65049 0.67907 1.36838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.31415863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82916 0.17084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96286 0.00000 0.00000 0.00000 0.00001 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10822 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81324 0.00000 0.00000 0.00002 0.00002 -0.81322 D6 1.73367 0.00000 0.00000 0.00002 0.00002 1.73369 D7 2.95468 0.00000 0.00000 0.00001 0.00002 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00001 -0.00001 3.12651 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01005 0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87102 -0.00000 -0.00000 -0.00003 -0.00003 -0.87105 D21 -3.02765 -0.00000 -0.00000 -0.00003 -0.00003 -3.02768 D22 1.18542 -0.00000 -0.00000 -0.00003 -0.00003 1.18539 D23 2.25194 -0.00000 -0.00000 -0.00004 -0.00004 2.25189 D24 0.09531 -0.00000 -0.00000 -0.00004 -0.00005 0.09526 D25 -1.97480 -0.00000 -0.00000 -0.00004 -0.00005 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14990 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00001 -0.00001 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25773 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32126 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03129 0.00000 -0.00000 -0.00002 -0.00002 0.03128 D54 3.04263 0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52023 -0.00000 -0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 0.00000 -0.00000 -0.00001 -0.00001 0.49109 D57 1.19206 -0.00000 -0.00000 -0.00002 -0.00002 1.19204 D58 -2.07979 -0.00000 -0.00000 -0.00001 -0.00001 -2.07980 D59 -0.21469 0.00000 -0.00000 -0.00001 -0.00001 -0.21470 D60 -2.56659 0.00000 -0.00000 -0.00001 -0.00001 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46909 -0.00000 -0.00000 -0.00001 -0.00001 0.46908 D69 0.48439 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 -0.00001 -0.00001 -2.48090 D71 -0.25719 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00001 0.00001 2.69569 D73 2.76663 -0.00000 -0.00000 0.00001 0.00001 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09139 -0.00000 -0.00000 -0.00003 -0.00003 -0.09143 D76 3.02312 -0.00000 -0.00000 -0.00003 -0.00003 3.02309 D77 1.24752 0.00000 -0.00000 -0.00003 -0.00003 1.24749 D78 -1.92115 -0.00000 -0.00000 -0.00003 -0.00003 -1.92118 D79 -2.68796 0.00000 -0.00000 -0.00003 -0.00003 -2.68799 D80 0.42655 -0.00000 -0.00000 -0.00003 -0.00003 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14155 D86 0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 D87 -0.00066 0.00000 0.00001 0.00001 0.00002 -0.00064 D88 3.14092 0.00000 0.00001 0.00001 0.00001 3.14094 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.877731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732431 5.276443 7.318760 2 9 0 -1.124400 7.878696 3.771741 3 9 0 3.833932 9.718403 3.960073 4 8 0 3.139075 5.677523 4.877584 5 1 0 3.376419 5.429722 3.957981 6 7 0 5.319160 7.406063 0.969670 7 7 0 4.495510 6.001703 2.519276 8 7 0 4.997234 7.112999 3.110253 9 7 0 2.016837 7.547588 8.471756 10 7 0 -0.447666 9.373952 15.437954 11 6 0 4.708895 6.227689 1.237369 12 6 0 5.478512 7.936207 2.169401 13 6 0 4.933968 7.260247 4.555044 14 6 0 3.530274 6.987455 5.059167 15 6 0 2.380729 8.044585 4.920321 16 6 0 1.044455 7.520394 4.566174 17 6 0 0.090680 8.348029 4.105428 18 6 0 0.283307 9.778586 4.194114 19 6 0 1.558794 10.217520 4.182692 20 6 0 2.589539 9.395964 4.384069 21 6 0 3.039318 7.615321 6.291256 22 6 0 2.290191 6.928050 7.363102 23 6 0 1.089547 5.482295 8.895301 24 6 0 1.332985 6.743730 9.357238 25 6 0 0.942550 7.293529 10.668603 26 6 0 0.246934 6.522299 11.606548 27 6 0 -0.112749 7.051936 12.832782 28 6 0 0.221319 8.374060 13.142952 29 6 0 0.915965 9.154767 12.215130 30 6 0 1.270522 8.614380 10.990999 31 6 0 -0.148923 8.927353 14.412695 32 1 0 4.414272 5.518365 0.477286 33 1 0 5.925154 8.892212 2.399023 34 1 0 0.837593 6.466769 4.694174 35 1 0 -0.579347 10.398787 4.431473 36 1 0 3.646319 8.420488 6.691197 37 1 0 0.579817 4.667497 9.386901 38 1 0 -0.019770 5.495983 11.383280 39 1 0 -0.651418 6.446392 13.552222 40 1 0 1.174709 10.179393 12.455806 41 1 0 1.808531 9.212743 10.266877 42 1 0 5.278484 8.256960 4.810775 43 1 0 5.595315 6.522919 5.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952150 5.291979 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127331 4.313015 0.981533 0.000000 6 N 7.596766 7.042332 4.061444 4.797125 4.075557 7 N 5.585307 6.056002 4.040722 2.739822 1.910340 8 N 5.634130 6.204697 2.977179 2.938845 2.485781 9 N 2.562885 5.662786 5.326308 4.204120 5.167976 10 N 9.352203 11.781099 12.255304 11.749456 12.726757 11 C 6.837216 6.570859 4.512622 4.002272 3.132726 12 C 6.900969 6.794795 3.014526 4.231888 3.728308 13 C 4.671557 6.140021 2.758006 2.414682 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958885 16 C 3.617369 2.337399 3.602747 2.807237 3.190433 17 C 4.738722 1.344633 3.988858 4.125595 4.397082 18 C 5.668568 2.402002 3.558839 5.043932 5.341883 19 C 5.854854 3.583086 2.339857 4.857132 5.126135 20 C 5.130058 4.058372 1.353608 3.791088 4.065932 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045893 4.663670 2.908990 3.875529 23 C 1.714979 6.074139 7.059230 4.514502 5.441477 24 C 2.543202 6.206825 6.650775 4.946318 5.920660 25 C 3.989234 7.223670 7.697043 6.400945 7.377665 26 C 4.705739 8.068740 9.030515 7.372725 8.335944 27 C 6.079597 9.154750 10.070318 8.703364 9.673054 28 C 6.767562 9.480293 9.959091 9.170655 10.148274 29 C 6.299400 8.779650 8.773721 8.418611 9.386708 30 C 4.984026 7.641634 7.564645 7.034945 8.002511 31 C 8.197106 10.736906 11.213661 10.596729 11.574217 32 H 7.352318 6.863052 5.486977 4.584112 3.633213 33 H 7.406519 7.253122 2.737276 4.923385 4.573317 34 H 3.017625 2.587245 4.482195 2.439952 2.839557 35 H 6.318161 2.661426 4.490231 6.026277 6.368979 36 H 3.733875 5.619299 3.029657 3.327213 4.060541 37 H 2.444696 6.689258 8.096380 5.282413 6.154278 38 H 4.431561 8.051899 9.369304 7.234317 8.165388 39 H 6.775511 9.896111 11.083038 9.497807 10.454977 40 H 7.123146 9.273192 8.914115 9.030781 9.980978 41 H 4.918500 7.250418 6.643321 6.581231 7.521415 42 H 5.267633 6.497660 2.224014 3.351869 3.512603 43 H 4.666449 6.967227 3.798649 2.601369 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630656 6.149582 0.000000 10 N 15.699048 14.237250 13.664958 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200965 14.602780 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483227 2.890403 2.442540 3.774918 11.368316 15 C 4.964849 3.796140 3.315163 3.604457 10.972130 16 C 5.587577 4.290221 4.232038 4.024902 11.129138 17 C 6.169058 5.236759 5.156544 4.838967 11.391597 18 C 6.433173 5.900219 5.522791 5.126470 11.274839 19 C 5.689301 5.400404 4.755108 5.072909 11.463787 20 C 4.802984 4.316385 3.554087 4.522573 11.463572 21 C 5.793164 4.353400 3.768892 2.409281 9.945548 22 C 7.090777 5.402241 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310187 7.570330 7.251753 1.377650 6.860313 25 C 10.641272 8.983533 8.579144 2.458612 5.385868 26 C 11.817431 10.044895 9.751990 3.743086 4.826393 27 C 13.052374 11.344930 10.983772 4.878459 3.505831 28 C 13.233056 11.694412 11.182786 5.072181 2.591208 29 C 12.202723 10.805764 10.184516 4.219928 3.506298 30 C 10.875593 9.433807 8.845829 2.835775 4.827476 31 C 14.592093 13.098992 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345818 14.520972 34 H 5.902427 4.280984 4.497670 4.102305 11.204125 35 H 7.465445 6.981764 6.606080 5.585104 11.054874 36 H 6.046761 4.896588 4.044461 2.566623 9.704409 37 H 10.040462 8.017295 8.055456 3.346257 7.734448 38 H 11.857313 9.960627 9.809591 4.102905 5.626911 39 H 13.960278 12.182549 11.890600 5.843231 3.488282 40 H 12.521946 11.278982 10.552433 4.848529 3.489132 41 H 10.100825 8.806586 8.111352 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123258 43 H 4.151319 2.778060 2.083235 5.078769 12.379485 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611995 1.516216 0.000000 15 C 4.720763 4.144342 2.695856 1.567883 0.000000 16 C 5.116654 5.057498 3.898219 2.589665 1.478453 17 C 5.835196 5.739907 4.984261 3.819894 2.449582 18 C 6.398206 5.872306 5.301033 4.368241 2.816614 19 C 5.875101 4.962048 4.502877 3.884361 2.437483 20 C 4.942808 3.921965 3.175983 2.672388 1.468807 21 C 5.500435 4.800242 2.594265 1.467412 1.580338 22 C 6.623084 6.177079 3.871059 2.617146 2.687383 23 C 8.502894 8.397763 6.064529 4.789423 4.902340 24 C 8.808822 8.382864 6.024528 4.833311 4.740909 25 C 10.211245 9.655279 7.301241 6.185125 5.972870 26 C 11.292287 10.882476 8.499209 7.339270 7.181647 27 C 12.584961 12.072772 9.697097 8.585154 8.355227 28 C 12.903028 12.175739 9.859097 8.844175 8.507835 29 C 11.977701 11.100378 8.854968 7.920837 7.522783 30 C 10.613764 9.797331 7.528348 6.552862 6.197609 31 C 14.299503 13.511056 11.215538 10.236610 9.863244 32 H 1.080588 3.137168 4.464566 4.892169 5.500695 33 H 3.150937 1.079889 2.879963 4.054616 4.431520 34 H 5.195540 5.483781 4.174835 2.766743 2.218538 35 H 7.454252 6.919460 6.345262 5.377749 3.813567 36 H 5.973414 4.902867 2.750881 2.174988 2.208851 37 H 9.268136 9.315255 7.001987 5.728584 5.882035 38 H 11.217628 11.003698 8.618408 7.404169 7.350348 39 H 13.432661 13.014000 10.621116 9.482156 9.287510 40 H 12.408052 11.373861 9.223636 8.393296 7.924356 41 H 9.942569 8.981505 6.797472 5.919168 5.502514 42 H 4.148687 2.668286 1.085139 2.174760 2.907591 43 H 3.892957 3.180769 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647707 22 C 3.118580 4.179310 4.711223 4.633634 3.880058 23 C 4.785104 5.670366 6.419446 6.697106 6.157759 24 C 4.862176 5.630152 6.080298 6.236516 5.774573 25 C 6.107495 6.701710 6.966284 7.141184 6.828483 26 C 7.155354 7.721690 8.096227 8.395788 8.118494 27 C 8.360346 8.825415 9.067418 9.361572 9.174834 28 C 8.658373 9.038506 9.058600 9.245184 9.130761 29 C 7.822673 8.191409 8.070074 8.127898 8.011526 30 C 6.521218 6.990999 6.966176 7.000443 6.782493 31 C 10.017867 10.326315 10.263080 10.451497 10.406350 32 H 5.664167 6.313783 7.002083 6.630675 5.798998 33 H 5.513588 6.103199 5.986522 4.899287 3.914141 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403374 3.725544 2.718673 37 H 5.620882 6.455968 7.292200 7.671045 7.171172 38 H 7.190533 7.817513 8.373569 8.754042 8.426584 39 H 9.207525 9.664825 9.977545 10.338981 10.161634 40 H 8.326676 8.617298 8.319302 8.282112 8.232159 41 H 5.995488 6.454627 6.286886 6.171649 5.937254 42 H 4.304574 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870450 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331665 7.342575 9.050861 9.478893 10.911783 33 H 5.010786 6.458558 8.787050 8.609341 9.786116 34 H 2.952530 3.073435 4.322284 4.697477 6.032275 35 H 4.929626 5.373520 6.847106 6.424922 7.131661 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207025 7.351372 43 H 3.057996 4.073607 6.035689 6.087510 7.361233 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643861 12.776484 11.402045 33 H 11.074166 12.194516 12.175147 11.023468 9.775727 34 H 6.937786 8.214774 8.683283 7.987255 6.667058 35 H 8.197047 9.055447 8.979446 8.023020 7.045105 36 H 6.270535 7.329570 7.304650 6.205468 4.916330 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740127 9.747502 8.640723 7.374732 43 H 8.487239 9.693055 9.916902 8.980115 7.666294 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461945 4.166375 0.000000 34 H 10.073596 5.610191 6.085537 0.000000 35 H 10.098276 8.024360 6.979195 4.187780 0.000000 36 H 8.618718 6.901070 4.882455 3.961573 5.184233 37 H 6.628427 9.736954 9.759676 5.032446 7.664699 38 H 4.579120 11.772933 11.295724 6.813343 8.525153 39 H 2.673591 14.052630 13.176766 8.982348 9.940557 40 H 2.673766 13.255372 11.196537 8.610468 8.216736 41 H 4.593569 10.783062 8.885519 6.287934 6.415653 42 H 11.050024 5.198644 2.576485 4.789560 6.248638 43 H 11.272315 4.796762 3.545955 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514086 6.336646 4.950902 4.297927 0.000000 41 H 4.097636 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882135 10.717032 8.887250 43 H 3.194338 6.906357 8.550966 10.577580 9.394364 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010051 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976206435 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000051 0.000031 -0.000022 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1762 1300. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000973 0.000000104 -0.000000503 2 9 0.000000581 0.000001906 -0.000000466 3 9 0.000001281 -0.000000133 0.000000671 4 8 -0.000000410 -0.000000037 -0.000000245 5 1 -0.000000415 0.000000087 -0.000000179 6 7 0.000000902 -0.000000179 0.000000493 7 7 -0.000000012 -0.000000098 0.000000098 8 7 0.000000413 -0.000000416 0.000000299 9 7 -0.000000302 -0.000000228 -0.000000049 10 7 -0.000000661 -0.000000559 -0.000000083 11 6 0.000000394 0.000000084 0.000000107 12 6 0.000000928 -0.000000453 0.000000624 13 6 0.000000220 -0.000000668 0.000000432 14 6 0.000000007 -0.000000136 0.000000116 15 6 0.000000470 0.000000322 0.000000050 16 6 0.000000356 0.000000898 -0.000000231 17 6 0.000000863 0.000001386 -0.000000181 18 6 0.000001325 0.000001240 0.000000103 19 6 0.000001497 0.000000765 0.000000408 20 6 0.000001161 0.000000295 0.000000404 21 6 0.000000100 -0.000000277 0.000000227 22 6 -0.000000297 -0.000000155 -0.000000090 23 6 -0.000001134 0.000000037 -0.000000526 24 6 -0.000000746 -0.000000120 -0.000000316 25 6 -0.000000713 -0.000000211 -0.000000255 26 6 -0.000001165 -0.000000124 -0.000000487 27 6 -0.000001156 -0.000000182 -0.000000454 28 6 -0.000000698 -0.000000397 -0.000000137 29 6 -0.000000232 -0.000000517 0.000000124 30 6 -0.000000249 -0.000000415 0.000000032 31 6 -0.000000632 -0.000000501 -0.000000148 32 1 0.000000172 0.000000316 -0.000000031 33 1 0.000001241 -0.000000696 0.000000834 34 1 -0.000000103 0.000000973 -0.000000427 35 1 0.000001530 0.000001585 0.000000121 36 1 0.000000371 -0.000000557 0.000000380 37 1 -0.000001581 0.000000170 -0.000000812 38 1 -0.000001569 0.000000035 -0.000000759 39 1 -0.000001534 -0.000000115 -0.000000676 40 1 0.000000157 -0.000000652 0.000000329 41 1 0.000000127 -0.000000498 0.000000249 42 1 0.000000614 -0.000000856 0.000000624 43 1 -0.000000127 -0.000001022 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000023 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 DE= 1.86D-11 DEPred=-1.88D-11 R=-9.93D-01 Trust test=-9.93D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00187 0.00255 0.00350 0.00947 Eigenvalues --- 0.01214 0.01503 0.01525 0.01552 0.01822 Eigenvalues --- 0.01860 0.01923 0.01968 0.02045 0.02103 Eigenvalues --- 0.02123 0.02159 0.02170 0.02178 0.02210 Eigenvalues --- 0.02219 0.02234 0.02240 0.02251 0.02398 Eigenvalues --- 0.02449 0.02533 0.02596 0.02630 0.02735 Eigenvalues --- 0.02846 0.03672 0.04176 0.05335 0.05638 Eigenvalues --- 0.05728 0.05880 0.06655 0.06752 0.07544 Eigenvalues --- 0.08035 0.08573 0.09175 0.10283 0.12598 Eigenvalues --- 0.13055 0.14410 0.15837 0.15916 0.15949 Eigenvalues --- 0.15997 0.16002 0.16015 0.16018 0.16107 Eigenvalues --- 0.16776 0.17641 0.19985 0.20734 0.21191 Eigenvalues --- 0.22043 0.22679 0.22915 0.23084 0.23987 Eigenvalues --- 0.24328 0.24352 0.24378 0.24643 0.25013 Eigenvalues --- 0.25225 0.25853 0.26030 0.27193 0.28190 Eigenvalues --- 0.29316 0.30076 0.30858 0.31895 0.32487 Eigenvalues --- 0.33365 0.34191 0.34430 0.35022 0.35063 Eigenvalues --- 0.35285 0.35345 0.35401 0.35453 0.35477 Eigenvalues --- 0.35536 0.35625 0.35728 0.35841 0.35946 Eigenvalues --- 0.36048 0.36264 0.36933 0.40590 0.42379 Eigenvalues --- 0.42759 0.44073 0.44500 0.46059 0.46471 Eigenvalues --- 0.46938 0.47939 0.48438 0.49324 0.50155 Eigenvalues --- 0.51037 0.51552 0.52438 0.52883 0.53520 Eigenvalues --- 0.54834 0.56481 0.57125 0.59100 0.61296 Eigenvalues --- 0.65045 0.68034 1.38257 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.23959304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.62032810D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00001 -0.00001 -0.81323 D6 1.73369 -0.00000 0.00000 -0.00001 -0.00001 1.73369 D7 2.95469 0.00000 0.00000 -0.00001 -0.00001 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25189 0.00000 0.00000 0.00002 0.00002 2.25191 D24 0.09526 0.00000 0.00000 0.00002 0.00002 0.09528 D25 -1.97485 0.00000 0.00000 0.00002 0.00002 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07980 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00000 0.00002 0.00002 -0.09141 D76 3.02309 0.00000 0.00000 0.00002 0.00002 3.02311 D77 1.24749 0.00000 0.00000 0.00002 0.00002 1.24751 D78 -1.92118 0.00000 0.00000 0.00002 0.00002 -1.92117 D79 -2.68799 0.00000 0.00000 0.00002 0.00002 -2.68797 D80 0.42652 0.00000 0.00000 0.00002 0.00002 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 -0.00000 0.00000 -0.00002 -0.00002 -3.14157 D86 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D87 -0.00064 -0.00000 0.00000 -0.00002 -0.00002 -0.00066 D88 3.14094 0.00000 0.00000 -0.00002 -0.00002 3.14092 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.278525D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732467 5.276431 7.318773 2 9 0 -1.124406 7.878702 3.771781 3 9 0 3.833930 9.718397 3.960059 4 8 0 3.139078 5.677521 4.877582 5 1 0 3.376412 5.429724 3.957975 6 7 0 5.319159 7.406063 0.969660 7 7 0 4.495487 6.001713 2.519263 8 7 0 4.997229 7.112999 3.110242 9 7 0 2.016845 7.547586 8.471755 10 7 0 -0.447706 9.373965 15.437933 11 6 0 4.708875 6.227698 1.237356 12 6 0 5.478520 7.936202 2.169392 13 6 0 4.933970 7.260245 4.555034 14 6 0 3.530279 6.987452 5.059164 15 6 0 2.380735 8.044583 4.920328 16 6 0 1.044457 7.520394 4.566191 17 6 0 0.090678 8.348031 4.105457 18 6 0 0.283308 9.778588 4.194146 19 6 0 1.558796 10.217519 4.182711 20 6 0 2.589542 9.395962 4.384073 21 6 0 3.039331 7.615317 6.291258 22 6 0 2.290209 6.928044 7.363106 23 6 0 1.089578 5.482285 8.895311 24 6 0 1.332999 6.743725 9.357241 25 6 0 0.942553 7.293528 10.668600 26 6 0 0.246927 6.522302 11.606540 27 6 0 -0.112767 7.051942 12.832770 28 6 0 0.221301 8.374067 13.142940 29 6 0 0.915956 9.154770 12.215122 30 6 0 1.270524 8.614379 10.990996 31 6 0 -0.148953 8.927363 14.412678 32 1 0 4.414239 5.518381 0.477271 33 1 0 5.925178 8.892198 2.399016 34 1 0 0.837595 6.466769 4.694191 35 1 0 -0.579342 10.398791 4.431518 36 1 0 3.646336 8.420482 6.691197 37 1 0 0.579857 4.667484 9.386914 38 1 0 -0.019779 5.495986 11.383272 39 1 0 -0.651445 6.446400 13.552205 40 1 0 1.174700 10.179397 12.455798 41 1 0 1.808541 9.212740 10.266878 42 1 0 5.278488 8.256957 4.810765 43 1 0 5.595319 6.522915 5.016536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952156 5.291977 0.000000 4 O 2.845846 4.923950 4.201589 0.000000 5 H 3.744465 5.127331 4.313009 0.981533 0.000000 6 N 7.596770 7.042357 4.061439 4.797131 4.075562 7 N 5.585302 6.055995 4.040704 2.739820 1.910338 8 N 5.634127 6.204703 2.977172 2.938845 2.485782 9 N 2.562885 5.662760 5.326314 4.204121 5.167976 10 N 9.352203 11.781037 12.255310 11.749457 12.726757 11 C 6.837217 6.570866 4.512607 4.002274 3.132728 12 C 6.900972 6.794820 3.014530 4.231893 3.728313 13 C 4.671551 6.140023 2.758006 2.414682 2.476544 14 C 3.356419 4.910985 2.959442 1.379104 1.913847 15 C 3.719604 3.692247 2.415687 2.485939 2.958882 16 C 3.617380 2.337399 3.602745 2.807238 3.190430 17 C 4.738734 1.344633 3.988856 4.125597 4.397080 18 C 5.668578 2.402003 3.558839 5.043933 5.341881 19 C 5.854861 3.583085 2.339857 4.857131 5.126131 20 C 5.130066 4.058372 1.353607 3.791087 4.065927 21 C 2.869506 4.873791 3.238645 2.400726 3.214755 22 C 1.743808 5.045885 4.663676 2.908990 3.875529 23 C 1.714979 6.074133 7.059236 4.514500 5.441476 24 C 2.543202 6.206800 6.650781 4.946318 5.920659 25 C 3.989234 7.223632 7.697050 6.400945 7.377664 26 C 4.705738 8.068694 9.030519 7.372725 8.335943 27 C 6.079597 9.154696 10.070323 8.703365 9.673053 28 C 6.767562 9.480239 9.959097 9.170656 10.148274 29 C 6.299400 8.779603 8.773729 8.418613 9.386708 30 C 4.984026 7.641595 7.564653 7.034946 8.002511 31 C 8.197106 10.736847 11.213667 10.596730 11.574217 32 H 7.352318 6.863053 5.486958 4.584113 3.633214 33 H 7.406524 7.253157 2.737295 4.923392 4.573323 34 H 3.017637 2.587246 4.482193 2.439953 2.839554 35 H 6.318170 2.661427 4.490231 6.026277 6.368976 36 H 3.733872 5.619296 3.029668 3.327213 4.060541 37 H 2.444696 6.689257 8.096387 5.282412 6.154276 38 H 4.431560 8.051853 9.369307 7.234317 8.165387 39 H 6.775511 9.896054 11.083042 9.497807 10.454976 40 H 7.123146 9.273146 8.914124 9.030783 9.980978 41 H 4.918500 7.250387 6.643332 6.581232 7.521415 42 H 5.267628 6.497662 2.224018 3.351869 3.512604 43 H 4.666438 6.967229 3.798650 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630652 6.149584 0.000000 10 N 15.699054 14.237249 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200973 14.602791 13 C 3.608953 2.433215 1.453653 4.892125 12.323463 14 C 4.483232 2.890399 2.442540 3.774919 11.368318 15 C 4.964858 3.796130 3.315162 3.604450 10.972117 16 C 5.587592 4.290211 4.232040 4.024887 11.129108 17 C 6.169079 5.236751 5.156549 4.838945 11.391550 18 C 6.433194 5.900209 5.522795 5.126448 11.274788 19 C 5.689315 5.400392 4.755108 5.072894 11.463754 20 C 4.802991 4.316372 3.554085 4.522568 11.463559 21 C 5.793169 4.353395 3.768893 2.409281 9.945548 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187286 7.247345 7.169099 2.303191 7.766230 24 C 9.310192 7.570327 7.251754 1.377650 6.860313 25 C 10.641278 8.983531 8.579148 2.458612 5.385868 26 C 11.817436 10.044893 9.751994 3.743086 4.826393 27 C 13.052379 11.344929 10.983777 4.878459 3.505831 28 C 13.233062 11.694411 11.182791 5.072181 2.591208 29 C 12.202729 10.805762 10.184521 4.219928 3.506298 30 C 10.875599 9.433805 8.845833 2.835775 4.827476 31 C 14.592099 13.098991 12.550704 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345830 14.520988 34 H 5.902441 4.280976 4.497673 4.102291 11.204097 35 H 7.465467 6.981755 6.606084 5.585076 11.054807 36 H 6.046765 4.896584 4.044461 2.566628 9.704416 37 H 10.040467 8.017291 8.055454 3.346257 7.734448 38 H 11.857317 9.960624 9.809594 4.102905 5.626911 39 H 13.960283 12.182548 11.890605 5.843231 3.488282 40 H 12.521953 11.278980 10.552438 4.848529 3.489132 41 H 10.100831 8.806584 8.111356 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123271 43 H 4.151316 2.778067 2.083236 5.078776 12.379505 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720760 4.144354 2.695855 1.567882 0.000000 16 C 5.116655 5.057515 3.898219 2.589665 1.478454 17 C 5.835199 5.739930 4.984263 3.819894 2.449583 18 C 6.398208 5.872329 5.301033 4.368240 2.816614 19 C 5.875098 4.962066 4.502876 3.884360 2.437481 20 C 4.942802 3.921977 3.175981 2.672388 1.468807 21 C 5.500435 4.800249 2.594264 1.467412 1.580338 22 C 6.623084 6.177085 3.871059 2.617146 2.687382 23 C 8.502894 8.397768 6.064527 4.789422 4.902341 24 C 8.808822 8.382870 6.024531 4.833312 4.740905 25 C 10.211245 9.655287 7.301247 6.185126 5.972863 26 C 11.292287 10.882483 8.499216 7.339271 7.181637 27 C 12.584960 12.072781 9.697106 8.585155 8.355216 28 C 12.903028 12.175748 9.859106 8.844177 8.507824 29 C 11.977701 11.100388 8.854977 7.920839 7.522774 30 C 10.613764 9.797340 7.528355 6.552863 6.197601 31 C 14.299503 13.511066 11.215549 10.236612 9.863232 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054625 4.431539 34 H 5.195543 5.483797 4.174836 2.766742 2.218539 35 H 7.454255 6.919484 6.345261 5.377747 3.813566 36 H 5.973413 4.902872 2.750881 2.174989 2.208852 37 H 9.268136 9.315259 7.001984 5.728583 5.882037 38 H 11.217628 11.003706 8.618415 7.404169 7.350338 39 H 13.432660 13.014009 10.621125 9.482157 9.287498 40 H 12.408052 11.373872 9.223646 8.393299 7.924347 41 H 9.942569 8.981514 6.797478 5.919170 5.502509 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892960 3.180763 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083293 3.661886 2.647709 22 C 3.118576 4.179304 4.711217 4.633630 3.880059 23 C 4.785103 5.670362 6.419443 6.697105 6.157761 24 C 4.862163 5.630132 6.080279 6.236505 5.774570 25 C 6.107475 6.701680 6.966253 7.141165 6.828476 26 C 7.155331 7.721655 8.096191 8.395765 8.118485 27 C 8.360320 8.825374 9.067376 9.361546 9.174824 28 C 8.658347 9.038465 9.058556 9.245157 9.130750 29 C 7.822650 8.191373 8.070035 8.127873 8.011517 30 C 6.521199 6.990968 6.966143 7.000422 6.782486 31 C 10.017839 10.326270 10.263033 10.451466 10.406338 32 H 5.664164 6.313781 7.002079 6.630666 5.798987 33 H 5.513613 6.103232 5.986558 4.899320 3.914166 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725543 2.718675 37 H 5.620883 6.455968 7.292200 7.671047 7.171176 38 H 7.190510 7.817478 8.373535 8.754020 8.426575 39 H 9.207497 9.664782 9.977501 10.338952 10.161622 40 H 8.326654 8.617262 8.319263 8.282087 8.232151 41 H 5.995473 6.454602 6.286859 6.171633 5.937250 42 H 4.304574 5.236327 5.258080 4.251395 2.951242 43 H 4.680612 5.870451 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050860 9.478890 10.911780 33 H 5.010797 6.458568 8.787057 8.609351 9.786129 34 H 2.952529 3.073430 4.322281 4.697464 6.032256 35 H 4.929620 5.373510 6.847099 6.424896 7.131620 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207028 7.351378 43 H 3.057995 4.073607 6.035686 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643857 12.776481 11.402042 33 H 11.074179 12.194530 12.175163 11.023484 9.775741 34 H 6.937763 8.214748 8.683258 7.987234 6.667040 35 H 8.197001 9.055392 8.979388 8.022967 7.045061 36 H 6.270540 7.329576 7.304657 6.205474 4.916335 37 H 2.911689 4.247269 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631813 9.740137 9.747513 8.640733 7.374740 43 H 8.487252 9.693071 9.916919 8.980131 7.666306 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461961 4.166375 0.000000 34 H 10.073569 5.610190 6.085559 0.000000 35 H 10.098212 8.024358 6.979231 4.187780 0.000000 36 H 8.618725 6.901068 4.882464 3.961572 5.184227 37 H 6.628426 9.736953 9.759682 5.032446 7.664697 38 H 4.579120 11.772929 11.295735 6.813320 8.525109 39 H 2.673591 14.052625 13.176780 8.982320 9.940499 40 H 2.673766 13.255369 11.196553 8.610447 8.216682 41 H 4.593569 10.783059 8.885534 6.287920 6.415616 42 H 11.050036 5.198643 2.576484 4.789561 6.248636 43 H 11.272334 4.796766 3.545944 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333148 4.693644 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097641 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476804 8.882142 10.717043 8.887260 43 H 3.194337 6.906352 8.550979 10.577597 9.394379 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010060 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980511661 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000029 -0.000018 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2659. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2659. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001051 0.000000116 -0.000000568 2 9 0.000000565 0.000001894 -0.000000513 3 9 0.000001332 -0.000000103 0.000000708 4 8 -0.000000494 -0.000000047 -0.000000161 5 1 -0.000000386 0.000000046 -0.000000266 6 7 0.000000799 -0.000000149 0.000000442 7 7 0.000000212 -0.000000189 0.000000108 8 7 0.000000412 -0.000000396 0.000000420 9 7 -0.000000216 -0.000000275 0.000000035 10 7 -0.000000555 -0.000000659 -0.000000236 11 6 0.000000374 0.000000066 0.000000116 12 6 0.000000818 -0.000000414 0.000000613 13 6 0.000000260 -0.000000710 0.000000329 14 6 0.000000198 -0.000000035 0.000000092 15 6 0.000000276 0.000000194 0.000000043 16 6 0.000000411 0.000000876 -0.000000121 17 6 0.000000814 0.000001446 -0.000000158 18 6 0.000001224 0.000001155 0.000000088 19 6 0.000001530 0.000000897 0.000000354 20 6 0.000001240 0.000000252 0.000000502 21 6 0.000000084 -0.000000288 0.000000233 22 6 -0.000000351 -0.000000157 -0.000000125 23 6 -0.000001219 0.000000079 -0.000000604 24 6 -0.000000689 -0.000000072 -0.000000269 25 6 -0.000000738 -0.000000208 -0.000000236 26 6 -0.000001162 -0.000000095 -0.000000557 27 6 -0.000001173 -0.000000387 -0.000000528 28 6 -0.000000636 -0.000000458 -0.000000272 29 6 -0.000000139 -0.000000420 -0.000000037 30 6 -0.000000253 -0.000000461 0.000000012 31 6 -0.000000813 -0.000000262 0.000000322 32 1 0.000000236 0.000000291 -0.000000025 33 1 0.000001222 -0.000000625 0.000000840 34 1 -0.000000096 0.000000984 -0.000000424 35 1 0.000001530 0.000001592 0.000000055 36 1 0.000000371 -0.000000536 0.000000360 37 1 -0.000001583 0.000000168 -0.000000815 38 1 -0.000001548 0.000000048 -0.000000729 39 1 -0.000001513 -0.000000127 -0.000000619 40 1 0.000000152 -0.000000630 0.000000362 41 1 0.000000089 -0.000000489 0.000000254 42 1 0.000000601 -0.000000876 0.000000624 43 1 -0.000000132 -0.000001037 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 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 0.000000316 RMS 0.000000066 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 80 DE= 1.77D-11 DEPred=-6.28D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00191 0.00271 0.00325 0.00929 Eigenvalues --- 0.01212 0.01503 0.01518 0.01546 0.01823 Eigenvalues --- 0.01861 0.01937 0.01965 0.02041 0.02097 Eigenvalues --- 0.02120 0.02149 0.02170 0.02178 0.02210 Eigenvalues --- 0.02222 0.02234 0.02239 0.02249 0.02392 Eigenvalues --- 0.02451 0.02534 0.02596 0.02634 0.02712 Eigenvalues --- 0.02867 0.03681 0.04033 0.05335 0.05639 Eigenvalues --- 0.05722 0.05874 0.06634 0.06751 0.07545 Eigenvalues --- 0.08012 0.08559 0.09148 0.10271 0.12596 Eigenvalues --- 0.13047 0.14336 0.15811 0.15913 0.15942 Eigenvalues --- 0.15989 0.16002 0.16011 0.16018 0.16108 Eigenvalues --- 0.16765 0.17677 0.19914 0.20731 0.21205 Eigenvalues --- 0.22034 0.22616 0.22898 0.23017 0.23966 Eigenvalues --- 0.24328 0.24344 0.24368 0.24631 0.25013 Eigenvalues --- 0.25226 0.25848 0.26016 0.27132 0.28218 Eigenvalues --- 0.29300 0.30057 0.30850 0.31926 0.32479 Eigenvalues --- 0.33368 0.34206 0.34428 0.35021 0.35056 Eigenvalues --- 0.35279 0.35342 0.35395 0.35454 0.35476 Eigenvalues --- 0.35529 0.35627 0.35724 0.35843 0.35946 Eigenvalues --- 0.36048 0.36266 0.36943 0.40635 0.42371 Eigenvalues --- 0.42758 0.43906 0.44385 0.46047 0.46446 Eigenvalues --- 0.46929 0.47939 0.48420 0.49336 0.50051 Eigenvalues --- 0.50993 0.51569 0.52376 0.52939 0.53488 Eigenvalues --- 0.54756 0.56514 0.57115 0.59107 0.61227 Eigenvalues --- 0.65038 0.68040 1.35967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-9.52520491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15673 0.84327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81323 0.00000 0.00001 -0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00001 -0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00001 -0.00001 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00001 0.00001 -0.00001 1.18540 D23 2.25191 -0.00000 -0.00002 0.00001 -0.00001 2.25190 D24 0.09528 -0.00000 -0.00002 0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00002 0.00001 -0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 -0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00001 0.00000 -0.00000 0.03128 D54 3.04262 0.00000 -0.00000 0.00000 -0.00000 3.04262 D55 -2.52024 -0.00000 -0.00001 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00001 0.00000 -0.00001 1.19205 D58 -2.07980 -0.00000 -0.00001 0.00000 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00002 0.00001 -0.00001 -0.09142 D76 3.02311 -0.00000 -0.00002 0.00001 -0.00001 3.02310 D77 1.24751 -0.00000 -0.00001 0.00001 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00001 0.00001 -0.00001 -1.92117 D79 -2.68797 -0.00000 -0.00001 0.00001 -0.00001 -2.68798 D80 0.42654 -0.00000 -0.00001 0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14155 D86 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 D87 -0.00066 0.00000 0.00001 0.00001 0.00002 -0.00063 D88 3.14092 -0.00000 0.00001 0.00001 0.00002 3.14095 D89 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.889582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732446 5.276437 7.318766 2 9 0 -1.124400 7.878707 3.771758 3 9 0 3.833937 9.718399 3.960071 4 8 0 3.139073 5.677522 4.877583 5 1 0 3.376410 5.429723 3.957977 6 7 0 5.319160 7.406062 0.969666 7 7 0 4.495493 6.001709 2.519268 8 7 0 4.997230 7.112997 3.110247 9 7 0 2.016841 7.547585 8.471756 10 7 0 -0.447689 9.373959 15.437943 11 6 0 4.708881 6.227695 1.237362 12 6 0 5.478519 7.936201 2.169398 13 6 0 4.933969 7.260242 4.555039 14 6 0 3.530276 6.987452 5.059166 15 6 0 2.380733 8.044584 4.920325 16 6 0 1.044457 7.520398 4.566181 17 6 0 0.090682 8.348036 4.105441 18 6 0 0.283313 9.778592 4.194129 19 6 0 1.558802 10.217523 4.182703 20 6 0 2.589545 9.395964 4.384073 21 6 0 3.039325 7.615318 6.291258 22 6 0 2.290199 6.928046 7.363105 23 6 0 1.089560 5.482290 8.895305 24 6 0 1.332991 6.743727 9.357240 25 6 0 0.942551 7.293528 10.668602 26 6 0 0.246946 6.522295 11.606551 27 6 0 -0.112744 7.051933 12.832783 28 6 0 0.221309 8.374063 13.142946 29 6 0 0.915944 9.154774 12.215119 30 6 0 1.270508 8.614384 10.990991 31 6 0 -0.148940 8.927358 14.412686 32 1 0 4.414248 5.518377 0.477276 33 1 0 5.925173 8.892199 2.399022 34 1 0 0.837592 6.466773 4.694181 35 1 0 -0.579338 10.398796 4.431495 36 1 0 3.646329 8.420483 6.691198 37 1 0 0.579832 4.667491 9.386906 38 1 0 -0.019746 5.495973 11.383290 39 1 0 -0.651405 6.446386 13.552226 40 1 0 1.174677 10.179404 12.455790 41 1 0 1.808509 9.212750 10.266866 42 1 0 5.278489 8.256953 4.810772 43 1 0 5.595315 6.522910 5.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127328 4.313012 0.981533 0.000000 6 N 7.596769 7.042343 4.061443 4.797129 4.075561 7 N 5.585305 6.055993 4.040712 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485782 9 N 2.562885 5.662775 5.326309 4.204120 5.167975 10 N 9.352203 11.781069 12.255305 11.749456 12.726757 11 C 6.837217 6.570858 4.512614 4.002274 3.132728 12 C 6.900971 6.794807 3.014530 4.231891 3.728312 13 C 4.671553 6.140021 2.758006 2.414681 2.476544 14 C 3.356420 4.910984 2.959441 1.379105 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958882 16 C 3.617376 2.337399 3.602746 2.807237 3.190429 17 C 4.738730 1.344633 3.988858 4.125595 4.397079 18 C 5.668574 2.402002 3.558839 5.043932 5.341879 19 C 5.854859 3.583086 2.339856 4.857132 5.126132 20 C 5.130062 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663672 2.908989 3.875528 23 C 1.714979 6.074140 7.059232 4.514501 5.441476 24 C 2.543202 6.206815 6.650777 4.946317 5.920659 25 C 3.989234 7.223654 7.697045 6.400944 7.377664 26 C 4.705738 8.068731 9.030517 7.372724 8.335943 27 C 6.079597 9.154735 10.070320 8.703363 9.673052 28 C 6.767562 9.480267 9.959092 9.170655 10.148274 29 C 6.299400 8.779618 8.773721 8.418612 9.386708 30 C 4.984026 7.641605 7.564645 7.034946 8.002511 31 C 8.197106 10.736878 11.213662 10.596729 11.574217 32 H 7.352318 6.863046 5.486967 4.584114 3.633214 33 H 7.406522 7.253141 2.737289 4.923390 4.573322 34 H 3.017633 2.587245 4.482194 2.439952 2.839553 35 H 6.318167 2.661426 4.490231 6.026276 6.368975 36 H 3.733874 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282412 6.154276 38 H 4.431560 8.051900 9.369308 7.234316 8.165386 39 H 6.775511 9.896101 11.083041 9.497806 10.454975 40 H 7.123146 9.273153 8.914114 9.030782 9.980978 41 H 4.918500 7.250383 6.643320 6.581232 7.521415 42 H 5.267630 6.497661 2.224016 3.351869 3.512604 43 H 4.666443 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630653 6.149583 0.000000 10 N 15.699051 14.237249 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892123 12.323458 14 C 4.483230 2.890400 2.442540 3.774918 11.368317 15 C 4.964854 3.796133 3.315161 3.604454 10.972123 16 C 5.587584 4.290212 4.232037 4.024895 11.129123 17 C 6.169067 5.236750 5.156544 4.838958 11.391574 18 C 6.433182 5.900209 5.522791 5.126461 11.274814 19 C 5.689307 5.400394 4.755106 5.072903 11.463770 20 C 4.802987 4.316376 3.554085 4.522571 11.463565 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044702 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983531 8.579146 2.458612 5.385868 26 C 11.817434 10.044893 9.751990 3.743086 4.826393 27 C 13.052377 11.344929 10.983773 4.878459 3.505831 28 C 13.233060 11.694411 11.182789 5.072181 2.591208 29 C 12.202726 10.805763 10.184520 4.219928 3.506298 30 C 10.875596 9.433806 8.845833 2.835775 4.827477 31 C 14.592096 13.098991 12.550701 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345825 14.520981 34 H 5.902434 4.280977 4.497670 4.102299 11.204111 35 H 7.465454 6.981754 6.606080 5.585092 11.054841 36 H 6.046763 4.896585 4.044461 2.566626 9.704413 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960624 9.809590 4.102905 5.626910 39 H 13.960281 12.182547 11.890600 5.843231 3.488282 40 H 12.521950 11.278982 10.552438 4.848529 3.489133 41 H 10.100828 8.806585 8.111357 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123266 43 H 4.151317 2.778064 2.083235 5.078773 12.379497 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720760 4.144348 2.695856 1.567882 0.000000 16 C 5.116652 5.057507 3.898219 2.589665 1.478453 17 C 5.835193 5.739918 4.984261 3.819894 2.449582 18 C 6.398202 5.872317 5.301032 4.368240 2.816614 19 C 5.875096 4.962057 4.502877 3.884361 2.437482 20 C 4.942803 3.921972 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594265 1.467412 1.580338 22 C 6.623084 6.177083 3.871059 2.617146 2.687383 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024529 4.833311 4.740908 25 C 10.211245 9.655284 7.301244 6.185125 5.972867 26 C 11.292287 10.882479 8.499210 7.339270 7.181646 27 C 12.584960 12.072777 9.697100 8.585154 8.355225 28 C 12.903028 12.175744 9.859102 8.844176 8.507830 29 C 11.977701 11.100384 8.854976 7.920838 7.522775 30 C 10.613764 9.797336 7.528355 6.552863 6.197601 31 C 14.299503 13.511062 11.215544 10.236611 9.863238 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079889 2.879962 4.054622 4.431532 34 H 5.195539 5.483790 4.174835 2.766743 2.218538 35 H 7.454249 6.919472 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268136 9.315258 7.001985 5.728584 5.882036 38 H 11.217628 11.003701 8.618407 7.404168 7.350349 39 H 13.432661 13.014004 10.621117 9.482156 9.287508 40 H 12.408051 11.373868 9.223646 8.393298 7.924346 41 H 9.942568 8.981511 6.797481 5.919170 5.502504 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179308 4.711221 4.633633 3.880059 23 C 4.785105 5.670367 6.419447 6.697107 6.157760 24 C 4.862171 5.630145 6.080291 6.236512 5.774572 25 C 6.107486 6.701698 6.966271 7.141176 6.828479 26 C 7.155350 7.721684 8.096221 8.395785 8.118494 27 C 8.360339 8.825405 9.067407 9.361566 9.174832 28 C 8.658361 9.038487 9.058580 9.245171 9.130755 29 C 7.822656 8.191384 8.070047 8.127879 8.011517 30 C 6.521203 6.990975 6.966151 7.000426 6.782485 31 C 10.017854 10.326294 10.263057 10.451482 10.406343 32 H 5.664162 6.313777 7.002075 6.630666 5.798990 33 H 5.513602 6.103218 5.986542 4.899306 3.914156 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620884 6.455970 7.292202 7.671047 7.171174 38 H 7.190534 7.817515 8.373571 8.754045 8.426587 39 H 9.207521 9.664818 9.977538 10.338977 10.161634 40 H 8.326656 8.617267 8.319268 8.282088 8.232147 41 H 5.995468 6.454597 6.286854 6.171626 5.937242 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010793 6.458564 8.787054 8.609347 9.786124 34 H 2.952530 3.073433 4.322284 4.697472 6.032267 35 H 4.929624 5.373517 6.847106 6.424912 7.131644 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035687 6.087513 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776481 11.402043 33 H 11.074173 12.194523 12.175156 11.023478 9.775736 34 H 6.937781 8.214767 8.683271 7.987240 6.667043 35 H 8.197038 9.055432 8.979419 8.022984 7.045073 36 H 6.270536 7.329572 7.304654 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631806 9.740130 9.747508 8.640731 7.374739 43 H 8.487241 9.693060 9.916912 8.980129 7.666307 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073583 5.610188 6.085550 0.000000 35 H 10.098245 8.024353 6.979215 4.187780 0.000000 36 H 8.618722 6.901069 4.882460 3.961573 5.184230 37 H 6.628427 9.736954 9.759680 5.032447 7.664700 38 H 4.579120 11.772933 11.295728 6.813344 8.525155 39 H 2.673591 14.052628 13.176772 8.982343 9.940547 40 H 2.673766 13.255369 11.196548 8.610449 8.216691 41 H 4.593569 10.783058 8.885530 6.287916 6.415612 42 H 11.050031 5.198643 2.576485 4.789561 6.248638 43 H 11.272327 4.796764 3.545948 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097642 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882133 10.717034 8.887260 43 H 3.194339 6.906354 8.550964 10.577583 9.394381 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010067 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978502091 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000025 0.000017 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2668 1784. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001001 0.000000064 -0.000000510 2 9 0.000000684 0.000001952 -0.000000452 3 9 0.000001347 -0.000000125 0.000000652 4 8 -0.000000453 0.000000011 -0.000000220 5 1 -0.000000394 0.000000068 -0.000000221 6 7 0.000000875 -0.000000138 0.000000486 7 7 0.000000062 -0.000000133 0.000000100 8 7 0.000000430 -0.000000450 0.000000379 9 7 -0.000000304 -0.000000219 -0.000000002 10 7 -0.000000669 -0.000000506 0.000000038 11 6 0.000000358 0.000000088 0.000000151 12 6 0.000000880 -0.000000422 0.000000535 13 6 0.000000258 -0.000000670 0.000000357 14 6 0.000000076 -0.000000245 0.000000108 15 6 0.000000547 0.000000329 0.000000129 16 6 0.000000320 0.000000874 -0.000000190 17 6 0.000000638 0.000001383 -0.000000215 18 6 0.000001343 0.000001302 0.000000121 19 6 0.000001474 0.000000733 0.000000414 20 6 0.000001120 0.000000317 0.000000422 21 6 0.000000128 -0.000000224 0.000000131 22 6 -0.000000358 -0.000000148 -0.000000093 23 6 -0.000001168 0.000000066 -0.000000574 24 6 -0.000000715 -0.000000135 -0.000000301 25 6 -0.000000718 -0.000000228 -0.000000259 26 6 -0.000001192 -0.000000117 -0.000000509 27 6 -0.000001178 -0.000000233 -0.000000470 28 6 -0.000000668 -0.000000380 -0.000000171 29 6 -0.000000208 -0.000000495 0.000000086 30 6 -0.000000228 -0.000000405 0.000000060 31 6 -0.000000646 -0.000000546 -0.000000222 32 1 0.000000197 0.000000299 -0.000000022 33 1 0.000001258 -0.000000658 0.000000857 34 1 -0.000000096 0.000000925 -0.000000418 35 1 0.000001534 0.000001555 0.000000079 36 1 0.000000374 -0.000000556 0.000000397 37 1 -0.000001567 0.000000183 -0.000000813 38 1 -0.000001564 0.000000051 -0.000000744 39 1 -0.000001530 -0.000000116 -0.000000666 40 1 0.000000164 -0.000000655 0.000000341 41 1 0.000000121 -0.000000501 0.000000256 42 1 0.000000609 -0.000000862 0.000000622 43 1 -0.000000139 -0.000001030 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001952 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 0.000000132 RMS 0.000000017 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 81 DE= -5.68D-11 DEPred=-1.89D-11 R= 3.01D+00 Trust test= 3.01D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00043 0.00185 0.00266 0.00348 0.00934 Eigenvalues --- 0.01209 0.01493 0.01521 0.01543 0.01823 Eigenvalues --- 0.01857 0.01926 0.01971 0.02041 0.02104 Eigenvalues --- 0.02124 0.02164 0.02170 0.02180 0.02210 Eigenvalues --- 0.02219 0.02234 0.02241 0.02251 0.02392 Eigenvalues --- 0.02455 0.02534 0.02595 0.02632 0.02751 Eigenvalues --- 0.02854 0.03687 0.04141 0.05312 0.05645 Eigenvalues --- 0.05710 0.05878 0.06660 0.06751 0.07546 Eigenvalues --- 0.07970 0.08547 0.09167 0.10283 0.12565 Eigenvalues --- 0.13020 0.14482 0.15823 0.15912 0.15950 Eigenvalues --- 0.15991 0.16002 0.16007 0.16018 0.16108 Eigenvalues --- 0.16784 0.17700 0.19956 0.20676 0.21202 Eigenvalues --- 0.22030 0.22678 0.22903 0.23050 0.23961 Eigenvalues --- 0.24270 0.24331 0.24377 0.24612 0.25009 Eigenvalues --- 0.25227 0.25831 0.25998 0.27059 0.28242 Eigenvalues --- 0.29232 0.30081 0.30809 0.31945 0.32441 Eigenvalues --- 0.33376 0.34186 0.34419 0.35017 0.35061 Eigenvalues --- 0.35295 0.35345 0.35402 0.35454 0.35477 Eigenvalues --- 0.35552 0.35635 0.35724 0.35843 0.35956 Eigenvalues --- 0.36057 0.36271 0.36955 0.40611 0.42352 Eigenvalues --- 0.42756 0.44074 0.44115 0.46056 0.46451 Eigenvalues --- 0.46935 0.47897 0.48428 0.49255 0.50037 Eigenvalues --- 0.51070 0.51579 0.52485 0.52878 0.53540 Eigenvalues --- 0.54736 0.56511 0.57183 0.59151 0.61201 Eigenvalues --- 0.65048 0.68115 1.35848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.88168016D-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: 0.67623 0.32377 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00001 0.00001 -0.81322 D6 1.73369 0.00000 -0.00000 0.00001 0.00001 1.73369 D7 2.95469 -0.00000 -0.00000 0.00001 0.00001 2.95470 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01007 D20 -0.87104 -0.00000 0.00000 -0.00001 -0.00001 -0.87106 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 -0.00000 0.00000 -0.00002 -0.00002 2.25189 D24 0.09527 -0.00000 0.00000 -0.00002 -0.00002 0.09526 D25 -1.97483 -0.00000 0.00000 -0.00002 -0.00002 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67370 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00001 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00001 0.00001 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49109 -0.00000 0.00000 -0.00001 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09142 -0.00000 0.00000 -0.00002 -0.00001 -0.09143 D76 3.02310 0.00000 0.00000 -0.00002 -0.00001 3.02308 D77 1.24750 -0.00000 0.00000 -0.00001 -0.00001 1.24749 D78 -1.92117 0.00000 0.00000 -0.00001 -0.00001 -1.92119 D79 -2.68798 -0.00000 0.00000 -0.00002 -0.00001 -2.68800 D80 0.42653 -0.00000 0.00000 -0.00001 -0.00001 0.42652 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 -0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D86 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 D87 -0.00063 -0.00000 -0.00001 -0.00001 -0.00002 -0.00065 D88 3.14095 -0.00000 -0.00001 -0.00001 -0.00002 3.14093 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.474284D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732426 5.276445 7.318760 2 9 0 -1.124398 7.878686 3.771725 3 9 0 3.833929 9.718406 3.960079 4 8 0 3.139076 5.677525 4.877586 5 1 0 3.376423 5.429723 3.957984 6 7 0 5.319159 7.406066 0.969673 7 7 0 4.495517 6.001703 2.519280 8 7 0 4.997235 7.113002 3.110256 9 7 0 2.016834 7.547589 8.471756 10 7 0 -0.447652 9.373949 15.437962 11 6 0 4.708901 6.227689 1.237373 12 6 0 5.478508 7.936212 2.169403 13 6 0 4.933967 7.260251 4.555047 14 6 0 3.530273 6.987457 5.059168 15 6 0 2.380725 8.044584 4.920320 16 6 0 1.044454 7.520390 4.566169 17 6 0 0.090680 8.348022 4.105416 18 6 0 0.283303 9.778579 4.194100 19 6 0 1.558789 10.217518 4.182684 20 6 0 2.589534 9.395964 4.384067 21 6 0 3.039313 7.615323 6.291256 22 6 0 2.290187 6.928051 7.363102 23 6 0 1.089543 5.482297 8.895301 24 6 0 1.332982 6.743731 9.357239 25 6 0 0.942549 7.293530 10.668604 26 6 0 0.246923 6.522304 11.606544 27 6 0 -0.112757 7.051940 12.832780 28 6 0 0.221325 8.374059 13.142956 29 6 0 0.915981 9.154762 12.215138 30 6 0 1.270535 8.614376 10.991006 31 6 0 -0.148913 8.927351 14.412701 32 1 0 4.414282 5.518362 0.477290 33 1 0 5.925144 8.892219 2.399025 34 1 0 0.837594 6.466765 4.694170 35 1 0 -0.579354 10.398779 4.431453 36 1 0 3.646312 8.420492 6.691197 37 1 0 0.579814 4.667499 9.386901 38 1 0 -0.019794 5.495992 11.383272 39 1 0 -0.651435 6.446399 13.552216 40 1 0 1.174737 10.179384 12.455819 41 1 0 1.808552 9.212736 10.266888 42 1 0 5.278481 8.256964 4.810778 43 1 0 5.595314 6.522923 5.016555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952148 5.291980 0.000000 4 O 2.845850 4.923946 4.201590 0.000000 5 H 3.744467 5.127329 4.313017 0.981533 0.000000 6 N 7.596765 7.042321 4.061447 4.797124 4.075556 7 N 5.585309 6.055999 4.040728 2.739823 1.910340 8 N 5.634130 6.204692 2.977182 2.938844 2.485780 9 N 2.562885 5.662795 5.326304 4.204120 5.167976 10 N 9.352204 11.781123 12.255300 11.749456 12.726758 11 C 6.837216 6.570852 4.512628 4.002271 3.132725 12 C 6.900968 6.794785 3.014527 4.231886 3.728307 13 C 4.671558 6.140019 2.758005 2.414681 2.476542 14 C 3.356422 4.910984 2.959440 1.379104 1.913847 15 C 3.719597 3.692246 2.415686 2.485939 2.958886 16 C 3.617368 2.337399 3.602747 2.807236 3.190433 17 C 4.738723 1.344633 3.988859 4.125594 4.397081 18 C 5.668568 2.402002 3.558839 5.043931 5.341882 19 C 5.854855 3.583087 2.339856 4.857132 5.126136 20 C 5.130057 4.058372 1.353608 3.791088 4.065933 21 C 2.869507 4.873795 3.238635 2.400725 3.214755 22 C 1.743808 5.045898 4.663666 2.908990 3.875530 23 C 1.714979 6.074145 7.059227 4.514502 5.441478 24 C 2.543202 6.206834 6.650771 4.946318 5.920661 25 C 3.989234 7.223684 7.697039 6.400945 7.377665 26 C 4.705739 8.068747 9.030510 7.372726 8.335945 27 C 6.079597 9.154760 10.070313 8.703365 9.673054 28 C 6.767562 9.480313 9.959086 9.170655 10.148275 29 C 6.299400 8.779677 8.773717 8.418611 9.386708 30 C 4.984026 7.641659 7.564642 7.034945 8.002511 31 C 8.197106 10.736929 11.213657 10.596729 11.574217 32 H 7.352318 6.863046 5.486984 4.584112 3.633213 33 H 7.406518 7.253109 2.737272 4.923383 4.573315 34 H 3.017624 2.587245 4.482196 2.439951 2.839557 35 H 6.318162 2.661425 4.490231 6.026276 6.368978 36 H 3.733876 5.619300 3.029651 3.327213 4.060541 37 H 2.444696 6.689264 8.096377 5.282414 6.154279 38 H 4.431561 8.051895 9.369298 7.234319 8.165389 39 H 6.775512 9.896117 11.083032 9.497808 10.454978 40 H 7.123146 9.273226 8.914112 9.030780 9.980978 41 H 4.918499 7.250450 6.643319 6.581230 7.521414 42 H 5.267635 6.497660 2.224012 3.351869 3.512603 43 H 4.666451 6.967225 3.798648 2.601368 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630656 6.149581 0.000000 10 N 15.699046 14.237250 13.664956 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200963 14.602777 13 C 3.608953 2.433213 1.453653 4.892120 12.323448 14 C 4.483226 2.890404 2.442540 3.774917 11.368315 15 C 4.964847 3.796143 3.315162 3.604459 10.972134 16 C 5.587571 4.290221 4.232035 4.024907 11.129148 17 C 6.169049 5.236758 5.156540 4.838976 11.391616 18 C 6.433164 5.900218 5.522787 5.126479 11.274859 19 C 5.689295 5.400405 4.755106 5.072915 11.463799 20 C 4.802981 4.316388 3.554087 4.522574 11.463576 21 C 5.793162 4.353401 3.768892 2.409280 9.945547 22 C 7.090776 5.402242 5.044702 1.299100 8.870261 23 C 9.187280 7.247350 7.169100 2.303191 7.766230 24 C 9.310185 7.570331 7.251752 1.377650 6.860313 25 C 10.641271 8.983533 8.579143 2.458612 5.385868 26 C 11.817429 10.044896 9.751990 3.743085 4.826393 27 C 13.052373 11.344931 10.983772 4.878459 3.505831 28 C 13.233055 11.694412 11.182784 5.072180 2.591208 29 C 12.202721 10.805763 10.184513 4.219928 3.506299 30 C 10.875591 9.433807 8.845826 2.835774 4.827477 31 C 14.592091 13.098992 12.550696 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196470 33 H 2.149166 3.226977 2.128962 7.345814 14.520967 34 H 5.902422 4.280985 4.497669 4.102309 11.204134 35 H 7.465434 6.981763 6.606077 5.585117 11.054902 36 H 6.046760 4.896589 4.044461 2.566622 9.704407 37 H 10.040461 8.017297 8.055456 3.346257 7.734449 38 H 11.857312 9.960629 9.809592 4.102905 5.626911 39 H 13.960277 12.182551 11.890600 5.843231 3.488282 40 H 12.521944 11.278981 10.552429 4.848529 3.489133 41 H 10.100823 8.806585 8.111348 2.457355 5.644152 42 H 3.934434 3.309108 2.068701 4.954223 12.123254 43 H 4.151320 2.778058 2.083235 5.078767 12.379479 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611994 1.516216 0.000000 15 C 4.720763 4.144338 2.695857 1.567883 0.000000 16 C 5.116651 5.057492 3.898218 2.589665 1.478453 17 C 5.835191 5.739898 4.984260 3.819893 2.449582 18 C 6.398201 5.872297 5.301032 4.368241 2.816614 19 C 5.875099 4.962041 4.502877 3.884362 2.437483 20 C 4.942809 3.921961 3.175983 2.672388 1.468807 21 C 5.500435 4.800241 2.594265 1.467412 1.580338 22 C 6.623084 6.177078 3.871060 2.617146 2.687384 23 C 8.502894 8.397762 6.064529 4.789424 4.902341 24 C 8.808822 8.382862 6.024527 4.833311 4.740911 25 C 10.211245 9.655277 7.301240 6.185124 5.972873 26 C 11.292287 10.882474 8.499209 7.339270 7.181647 27 C 12.584961 12.072771 9.697097 8.585154 8.355228 28 C 12.903028 12.175736 9.859094 8.844175 8.507838 29 C 11.977701 11.100374 8.854963 7.920836 7.522789 30 C 10.613764 9.797327 7.528343 6.552860 6.197614 31 C 14.299503 13.511053 11.215535 10.236609 9.863247 32 H 1.080588 3.137168 4.464566 4.892169 5.500696 33 H 3.150937 1.079888 2.879963 4.054614 4.431514 34 H 5.195538 5.483777 4.174835 2.766743 2.218538 35 H 7.454246 6.919451 6.345262 5.377749 3.813567 36 H 5.973414 4.902865 2.750882 2.174988 2.208851 37 H 9.268136 9.315254 7.001987 5.728585 5.882035 38 H 11.217629 11.003698 8.618411 7.404170 7.350345 39 H 13.432661 13.013999 10.621117 9.482156 9.287509 40 H 12.408051 11.373857 9.223630 8.393295 7.924363 41 H 9.942568 8.981500 6.797466 5.919166 5.502522 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892956 3.180771 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742885 4.083299 3.661891 2.647707 22 C 3.118582 4.179315 4.711228 4.633637 3.880058 23 C 4.785106 5.670371 6.419451 6.697109 6.157758 24 C 4.862181 5.630160 6.080307 6.236522 5.774573 25 C 6.107501 6.701721 6.966296 7.141192 6.828484 26 C 7.155356 7.721695 8.096232 8.395791 8.118493 27 C 8.360350 8.825423 9.067426 9.361577 9.174834 28 C 8.658382 9.038522 9.058617 9.245195 9.130764 29 C 7.822686 8.191431 8.070098 8.127914 8.011531 30 C 6.521231 6.991019 6.966199 7.000458 6.782498 31 C 10.017877 10.326333 10.263099 10.451509 10.406353 32 H 5.664166 6.313779 7.002079 6.630674 5.799000 33 H 5.513580 6.103188 5.986510 4.899277 3.914134 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403376 3.725546 2.718671 37 H 5.620884 6.455973 7.292204 7.671048 7.171172 38 H 7.190529 7.817510 8.373566 8.754039 8.426580 39 H 9.207527 9.664830 9.977550 10.338983 10.161632 40 H 8.326693 8.617325 8.319333 8.282133 8.232167 41 H 5.995505 6.454653 6.286916 6.171670 5.937263 42 H 4.304574 5.236327 5.258081 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342575 9.050861 9.478893 10.911784 33 H 5.010783 6.458555 8.787048 8.609338 9.786113 34 H 2.952530 3.073436 4.322286 4.697481 6.032281 35 H 4.929630 5.373527 6.847113 6.424933 7.131677 36 H 1.084757 2.125538 4.475280 3.907787 4.939650 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207024 7.351370 43 H 3.057997 4.073608 6.035689 6.087509 7.361231 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247795 13.643863 12.776486 11.402047 33 H 11.074164 12.194513 12.175143 11.023463 9.775722 34 H 6.937787 8.214777 8.683291 7.987267 6.667069 35 H 8.197056 9.055460 8.979469 8.023052 7.045135 36 H 6.270534 7.329569 7.304648 6.205464 4.916326 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631806 9.740126 9.747499 8.640718 7.374727 43 H 8.487240 9.693055 9.916898 8.980108 7.666287 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461940 4.166375 0.000000 34 H 10.073605 5.610191 6.085531 0.000000 35 H 10.098302 8.024355 6.979183 4.187780 0.000000 36 H 8.618716 6.901071 4.882453 3.961573 5.184237 37 H 6.628428 9.736954 9.759674 5.032448 7.664706 38 H 4.579120 11.772933 11.295723 6.813339 8.525152 39 H 2.673591 14.052630 13.176764 8.982349 9.940565 40 H 2.673766 13.255374 11.196530 8.610482 8.216777 41 H 4.593569 10.783063 8.885513 6.287948 6.415691 42 H 11.050021 5.198644 2.576485 4.789561 6.248640 43 H 11.272310 4.796760 3.545958 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333142 4.693646 2.450829 0.000000 40 H 6.514081 6.336646 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289912 4.949499 2.475389 42 H 2.495335 7.476807 8.882138 10.717033 8.887242 43 H 3.194339 6.906357 8.550972 10.577582 9.394353 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010040 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201954 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974231182 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2835 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2668 1784. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000946 0.000000163 -0.000000491 2 9 0.000000499 0.000001903 -0.000000500 3 9 0.000001147 -0.000000164 0.000000715 4 8 -0.000000431 -0.000000021 -0.000000208 5 1 -0.000000409 0.000000076 -0.000000185 6 7 0.000000882 -0.000000195 0.000000528 7 7 -0.000000003 -0.000000072 0.000000072 8 7 0.000000410 -0.000000375 0.000000324 9 7 -0.000000220 -0.000000233 -0.000000117 10 7 -0.000000700 -0.000000492 0.000000046 11 6 0.000000374 0.000000056 0.000000049 12 6 0.000000957 -0.000000464 0.000000641 13 6 0.000000269 -0.000000659 0.000000434 14 6 -0.000000053 -0.000000190 0.000000104 15 6 0.000000489 0.000000410 0.000000072 16 6 0.000000414 0.000000878 -0.000000183 17 6 0.000000892 0.000001205 -0.000000115 18 6 0.000001303 0.000001405 0.000000080 19 6 0.000001672 0.000000638 0.000000465 20 6 0.000001236 0.000000335 0.000000288 21 6 0.000000082 -0.000000243 0.000000185 22 6 -0.000000317 -0.000000110 -0.000000133 23 6 -0.000001175 -0.000000014 -0.000000529 24 6 -0.000000764 -0.000000146 -0.000000309 25 6 -0.000000716 -0.000000226 -0.000000238 26 6 -0.000001205 -0.000000143 -0.000000426 27 6 -0.000001126 -0.000000092 -0.000000439 28 6 -0.000000695 -0.000000357 -0.000000118 29 6 -0.000000293 -0.000000580 0.000000176 30 6 -0.000000240 -0.000000324 0.000000095 31 6 -0.000000553 -0.000000647 -0.000000434 32 1 0.000000167 0.000000319 -0.000000029 33 1 0.000001242 -0.000000692 0.000000840 34 1 -0.000000102 0.000000998 -0.000000434 35 1 0.000001466 0.000001615 0.000000123 36 1 0.000000364 -0.000000585 0.000000389 37 1 -0.000001591 0.000000159 -0.000000792 38 1 -0.000001547 0.000000009 -0.000000755 39 1 -0.000001504 -0.000000132 -0.000000687 40 1 0.000000140 -0.000000657 0.000000300 41 1 0.000000108 -0.000000486 0.000000239 42 1 0.000000607 -0.000000861 0.000000618 43 1 -0.000000131 -0.000001012 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 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 0.000000218 RMS 0.000000051 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 82 Trust test= 0.00D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00049 0.00180 0.00226 0.00348 0.00924 Eigenvalues --- 0.01216 0.01507 0.01518 0.01546 0.01823 Eigenvalues --- 0.01859 0.01927 0.01970 0.02045 0.02102 Eigenvalues --- 0.02123 0.02153 0.02170 0.02177 0.02210 Eigenvalues --- 0.02219 0.02233 0.02239 0.02250 0.02386 Eigenvalues --- 0.02456 0.02532 0.02593 0.02631 0.02746 Eigenvalues --- 0.02837 0.03687 0.04230 0.05319 0.05644 Eigenvalues --- 0.05709 0.05873 0.06667 0.06751 0.07549 Eigenvalues --- 0.07988 0.08551 0.09141 0.10306 0.12605 Eigenvalues --- 0.12994 0.14398 0.15823 0.15915 0.15947 Eigenvalues --- 0.15992 0.16002 0.16006 0.16018 0.16116 Eigenvalues --- 0.16802 0.17677 0.19923 0.20645 0.21178 Eigenvalues --- 0.22034 0.22657 0.22907 0.23067 0.23969 Eigenvalues --- 0.24306 0.24328 0.24386 0.24624 0.25009 Eigenvalues --- 0.25239 0.25826 0.26022 0.27143 0.28296 Eigenvalues --- 0.29294 0.30060 0.30815 0.31985 0.32461 Eigenvalues --- 0.33373 0.34225 0.34427 0.35024 0.35057 Eigenvalues --- 0.35279 0.35349 0.35398 0.35461 0.35476 Eigenvalues --- 0.35531 0.35650 0.35730 0.35840 0.35961 Eigenvalues --- 0.36057 0.36279 0.36971 0.40578 0.42368 Eigenvalues --- 0.42759 0.43763 0.44280 0.46057 0.46513 Eigenvalues --- 0.46939 0.47960 0.48424 0.49356 0.50032 Eigenvalues --- 0.51096 0.51668 0.52540 0.52915 0.53522 Eigenvalues --- 0.54713 0.56476 0.57143 0.59181 0.61189 Eigenvalues --- 0.65056 0.68100 1.34905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-4.56460114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26725 0.73275 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00001 -0.00000 -0.00001 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00001 1.73369 D7 2.95470 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87106 0.00000 0.00001 0.00000 0.00001 -0.87104 D21 -3.02769 0.00000 0.00001 0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00001 0.00000 0.00001 1.18540 D23 2.25189 0.00000 0.00001 0.00001 0.00002 2.25191 D24 0.09526 0.00000 0.00001 0.00001 0.00002 0.09527 D25 -1.97485 0.00000 0.00001 0.00001 0.00002 -1.97483 D26 -0.00787 0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00001 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00001 2.32127 D52 -0.80588 0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 -0.00000 0.00000 0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00001 3.04262 D55 -2.52025 0.00000 0.00000 0.00000 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00001 0.49110 D57 1.19204 0.00000 0.00001 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00001 2.76664 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 0.00001 0.00002 -0.09141 D76 3.02308 0.00000 0.00001 0.00001 0.00002 3.02310 D77 1.24749 0.00000 0.00001 0.00001 0.00002 1.24751 D78 -1.92119 0.00000 0.00001 0.00001 0.00002 -1.92117 D79 -2.68800 0.00000 0.00001 0.00001 0.00002 -2.68798 D80 0.42652 0.00000 0.00001 0.00001 0.00002 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 -3.14156 0.00000 0.00001 -0.00000 0.00001 -3.14156 D86 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D87 -0.00065 0.00000 0.00001 -0.00000 0.00001 -0.00064 D88 3.14093 0.00000 0.00002 -0.00000 0.00001 3.14094 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.881343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732459 5.276433 7.318770 2 9 0 -1.124403 7.878708 3.771775 3 9 0 3.833935 9.718397 3.960065 4 8 0 3.139075 5.677521 4.877581 5 1 0 3.376411 5.429723 3.957975 6 7 0 5.319156 7.406063 0.969661 7 7 0 4.495490 6.001710 2.519265 8 7 0 4.997229 7.112997 3.110243 9 7 0 2.016844 7.547585 8.471756 10 7 0 -0.447702 9.373964 15.437935 11 6 0 4.708876 6.227696 1.237358 12 6 0 5.478517 7.936202 2.169393 13 6 0 4.933970 7.260242 4.555036 14 6 0 3.530278 6.987451 5.059165 15 6 0 2.380735 8.044584 4.920327 16 6 0 1.044457 7.520398 4.566189 17 6 0 0.090681 8.348036 4.105453 18 6 0 0.283313 9.778592 4.194141 19 6 0 1.558801 10.217522 4.182709 20 6 0 2.589545 9.395963 4.384074 21 6 0 3.039330 7.615316 6.291258 22 6 0 2.290206 6.928044 7.363106 23 6 0 1.089571 5.482287 8.895308 24 6 0 1.332996 6.743725 9.357240 25 6 0 0.942552 7.293528 10.668601 26 6 0 0.246939 6.522297 11.606546 27 6 0 -0.112754 7.051937 12.832777 28 6 0 0.221302 8.374065 13.142942 29 6 0 0.915946 9.154773 12.215118 30 6 0 1.270513 8.614383 10.990992 31 6 0 -0.148950 8.927362 14.412680 32 1 0 4.414242 5.518378 0.477273 33 1 0 5.925171 8.892199 2.399017 34 1 0 0.837594 6.466773 4.694188 35 1 0 -0.579337 10.398796 4.431511 36 1 0 3.646335 8.420481 6.691198 37 1 0 0.579846 4.667486 9.386911 38 1 0 -0.019757 5.495977 11.383283 39 1 0 -0.651422 6.446392 13.552216 40 1 0 1.174681 10.179403 12.455790 41 1 0 1.808520 9.212747 10.266870 42 1 0 5.278490 8.256953 4.810767 43 1 0 5.595318 6.522911 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952155 5.291977 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127331 4.313010 0.981533 0.000000 6 N 7.596769 7.042350 4.061439 4.797129 4.075561 7 N 5.585304 6.055997 4.040709 2.739821 1.910339 8 N 5.634127 6.204701 2.977174 2.938845 2.485782 9 N 2.562885 5.662764 5.326312 4.204121 5.167976 10 N 9.352203 11.781045 12.255307 11.749457 12.726757 11 C 6.837217 6.570864 4.512611 4.002273 3.132727 12 C 6.900971 6.794813 3.014528 4.231892 3.728312 13 C 4.671552 6.140023 2.758006 2.414681 2.476544 14 C 3.356419 4.910985 2.959442 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617379 2.337399 3.602745 2.807238 3.190431 17 C 4.738733 1.344633 3.988857 4.125596 4.397081 18 C 5.668577 2.402003 3.558839 5.043933 5.341881 19 C 5.854861 3.583086 2.339856 4.857131 5.126132 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238643 2.400725 3.214755 22 C 1.743808 5.045887 4.663674 2.908990 3.875529 23 C 1.714979 6.074135 7.059235 4.514501 5.441476 24 C 2.543202 6.206805 6.650779 4.946318 5.920659 25 C 3.989234 7.223638 7.697047 6.400945 7.377664 26 C 4.705738 8.068710 9.030519 7.372725 8.335943 27 C 6.079597 9.154712 10.070322 8.703364 9.673053 28 C 6.767562 9.480246 9.959094 9.170656 10.148274 29 C 6.299400 8.779602 8.773724 8.418613 9.386709 30 C 4.984026 7.641593 7.564649 7.034947 8.002511 31 C 8.197106 10.736855 11.213664 10.596730 11.574217 32 H 7.352318 6.863053 5.486963 4.584113 3.633214 33 H 7.406522 7.253146 2.737288 4.923390 4.573321 34 H 3.017635 2.587245 4.482194 2.439953 2.839555 35 H 6.318170 2.661427 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029664 3.327213 4.060541 37 H 2.444696 6.689257 8.096385 5.282412 6.154277 38 H 4.431560 8.051876 9.369308 7.234316 8.165387 39 H 6.775511 9.896074 11.083042 9.497807 10.454976 40 H 7.123146 9.273139 8.914118 9.030783 9.980979 41 H 4.918500 7.250376 6.643325 6.581233 7.521416 42 H 5.267628 6.497662 2.224017 3.351869 3.512604 43 H 4.666439 6.967228 3.798650 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149584 0.000000 10 N 15.699052 14.237250 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200970 14.602789 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483231 2.890400 2.442540 3.774919 11.368318 15 C 4.964855 3.796133 3.315162 3.604451 10.972119 16 C 5.587587 4.290214 4.232040 4.024889 11.129112 17 C 6.169073 5.236753 5.156547 4.838949 11.391556 18 C 6.433186 5.900212 5.522793 5.126452 11.274796 19 C 5.689310 5.400395 4.755107 5.072897 11.463759 20 C 4.802988 4.316375 3.554085 4.522569 11.463560 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169099 2.303191 7.766230 24 C 9.310190 7.570328 7.251754 1.377650 6.860313 25 C 10.641276 8.983532 8.579147 2.458612 5.385868 26 C 11.817434 10.044894 9.751992 3.743086 4.826393 27 C 13.052378 11.344929 10.983775 4.878459 3.505831 28 C 13.233061 11.694412 11.182791 5.072181 2.591208 29 C 12.202727 10.805764 10.184521 4.219928 3.506298 30 C 10.875597 9.433806 8.845834 2.835775 4.827477 31 C 14.592097 13.098992 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345826 14.520984 34 H 5.902438 4.280979 4.497672 4.102292 11.204099 35 H 7.465459 6.981757 6.606082 5.585082 11.054818 36 H 6.046764 4.896585 4.044461 2.566627 9.704416 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960625 9.809592 4.102905 5.626911 39 H 13.960282 12.182548 11.890603 5.843231 3.488282 40 H 12.521951 11.278982 10.552439 4.848529 3.489132 41 H 10.100829 8.806586 8.111357 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123270 43 H 4.151317 2.778065 2.083236 5.078776 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720761 4.144350 2.695855 1.567882 0.000000 16 C 5.116655 5.057510 3.898219 2.589665 1.478454 17 C 5.835198 5.739923 4.984262 3.819894 2.449583 18 C 6.398206 5.872321 5.301033 4.368240 2.816614 19 C 5.875098 4.962059 4.502876 3.884360 2.437482 20 C 4.942803 3.921973 3.175982 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064527 4.789423 4.902341 24 C 8.808822 8.382868 6.024530 4.833312 4.740906 25 C 10.211245 9.655285 7.301246 6.185126 5.972864 26 C 11.292287 10.882481 8.499213 7.339270 7.181641 27 C 12.584960 12.072779 9.697103 8.585155 8.355220 28 C 12.903028 12.175746 9.859106 8.844177 8.507825 29 C 11.977701 11.100386 8.854978 7.920839 7.522772 30 C 10.613764 9.797338 7.528356 6.552863 6.197599 31 C 14.299503 13.511064 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054622 4.431533 34 H 5.195543 5.483792 4.174836 2.766743 2.218538 35 H 7.454253 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750881 2.174989 2.208851 37 H 9.268136 9.315258 7.001984 5.728583 5.882037 38 H 11.217628 11.003703 8.618410 7.404169 7.350344 39 H 13.432660 13.014006 10.621121 9.482156 9.287503 40 H 12.408052 11.373870 9.223648 8.393299 7.924344 41 H 9.942569 8.981513 6.797482 5.919171 5.502504 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118576 4.179305 4.711219 4.633632 3.880059 23 C 4.785103 5.670363 6.419445 6.697106 6.157761 24 C 4.862165 5.630136 6.080283 6.236507 5.774570 25 C 6.107478 6.701685 6.966259 7.141169 6.828477 26 C 7.155339 7.721667 8.096205 8.395775 8.118489 27 C 8.360327 8.825386 9.067389 9.361554 9.174827 28 C 8.658350 9.038470 9.058563 9.245161 9.130751 29 C 7.822648 8.191372 8.070034 8.127872 8.011514 30 C 6.521196 6.990965 6.966142 7.000420 6.782483 31 C 10.017842 10.326276 10.263040 10.451471 10.406339 32 H 5.664165 6.313782 7.002080 6.630668 5.798990 33 H 5.513605 6.103222 5.986546 4.899309 3.914158 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403372 3.725543 2.718675 37 H 5.620883 6.455968 7.292201 7.671047 7.171175 38 H 7.190522 7.817496 8.373554 8.754033 8.426581 39 H 9.207507 9.664798 9.977518 10.338964 10.161628 40 H 8.326649 8.617256 8.319257 8.282082 8.232146 41 H 5.995465 6.454592 6.286849 6.171624 5.937243 42 H 4.304575 5.236328 5.258080 4.251396 2.951242 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010793 6.458564 8.787055 8.609348 9.786126 34 H 2.952529 3.073430 4.322281 4.697465 6.032258 35 H 4.929622 5.373513 6.847103 6.424903 7.131629 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207028 7.351378 43 H 3.057995 4.073608 6.035687 6.087515 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402043 33 H 11.074175 12.194525 12.175159 11.023481 9.775738 34 H 6.937770 8.214755 8.683260 7.987232 6.667037 35 H 8.197018 9.055409 8.979398 8.022968 7.045060 36 H 6.270538 7.329574 7.304656 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631810 9.740134 9.747512 8.640734 7.374741 43 H 8.487247 9.693067 9.916918 8.980133 7.666309 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073572 5.610191 6.085553 0.000000 35 H 10.098222 8.024358 6.979219 4.187780 0.000000 36 H 8.618724 6.901069 4.882461 3.961572 5.184229 37 H 6.628427 9.736953 9.759680 5.032445 7.664699 38 H 4.579120 11.772931 11.295730 6.813331 8.525133 39 H 2.673591 14.052627 13.176775 8.982330 9.940522 40 H 2.673766 13.255369 11.196550 8.610442 8.216677 41 H 4.593569 10.783059 8.885531 6.287913 6.415605 42 H 11.050035 5.198643 2.576485 4.789561 6.248637 43 H 11.272333 4.796765 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243083 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514093 6.336645 4.950902 4.297927 0.000000 41 H 4.097643 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882137 10.717039 8.887263 43 H 3.194337 6.906353 8.550971 10.577591 9.394384 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010067 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980141729 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000013 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2322 22. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2133 426. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001008 0.000000108 -0.000000522 2 9 0.000000643 0.000001927 -0.000000461 3 9 0.000001469 -0.000000068 0.000000633 4 8 -0.000000479 -0.000000038 -0.000000172 5 1 -0.000000388 0.000000068 -0.000000249 6 7 0.000000850 -0.000000165 0.000000446 7 7 0.000000095 -0.000000141 0.000000072 8 7 0.000000417 -0.000000452 0.000000435 9 7 -0.000000250 -0.000000233 0.000000012 10 7 -0.000000630 -0.000000572 -0.000000080 11 6 0.000000357 0.000000064 0.000000138 12 6 0.000000881 -0.000000403 0.000000586 13 6 0.000000261 -0.000000689 0.000000340 14 6 0.000000159 -0.000000102 0.000000088 15 6 0.000000356 0.000000128 0.000000116 16 6 0.000000364 0.000000888 -0.000000191 17 6 0.000000782 0.000001474 -0.000000203 18 6 0.000001246 0.000001164 0.000000149 19 6 0.000001382 0.000000922 0.000000361 20 6 0.000001133 0.000000227 0.000000495 21 6 0.000000091 -0.000000263 0.000000184 22 6 -0.000000363 -0.000000169 -0.000000126 23 6 -0.000001185 0.000000057 -0.000000587 24 6 -0.000000722 -0.000000106 -0.000000292 25 6 -0.000000726 -0.000000221 -0.000000254 26 6 -0.000001189 -0.000000110 -0.000000511 27 6 -0.000001167 -0.000000211 -0.000000479 28 6 -0.000000684 -0.000000388 -0.000000131 29 6 -0.000000212 -0.000000510 0.000000099 30 6 -0.000000232 -0.000000414 0.000000045 31 6 -0.000000667 -0.000000480 -0.000000129 32 1 0.000000203 0.000000306 -0.000000028 33 1 0.000001251 -0.000000647 0.000000846 34 1 -0.000000092 0.000000979 -0.000000420 35 1 0.000001574 0.000001558 0.000000062 36 1 0.000000385 -0.000000535 0.000000382 37 1 -0.000001572 0.000000170 -0.000000807 38 1 -0.000001566 0.000000039 -0.000000749 39 1 -0.000001528 -0.000000120 -0.000000667 40 1 0.000000171 -0.000000653 0.000000339 41 1 0.000000124 -0.000000496 0.000000253 42 1 0.000000607 -0.000000863 0.000000630 43 1 -0.000000144 -0.000001028 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000028 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 83 DE= 2.05D-11 DEPred=-1.88D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 7.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00043 0.00180 0.00278 0.00337 0.00943 Eigenvalues --- 0.01209 0.01510 0.01528 0.01542 0.01823 Eigenvalues --- 0.01860 0.01930 0.01968 0.02043 0.02102 Eigenvalues --- 0.02122 0.02152 0.02170 0.02178 0.02210 Eigenvalues --- 0.02221 0.02234 0.02241 0.02250 0.02401 Eigenvalues --- 0.02457 0.02535 0.02595 0.02632 0.02736 Eigenvalues --- 0.02865 0.03674 0.04140 0.05304 0.05637 Eigenvalues --- 0.05706 0.05876 0.06642 0.06751 0.07553 Eigenvalues --- 0.08001 0.08516 0.09150 0.10219 0.12554 Eigenvalues --- 0.13051 0.14414 0.15828 0.15923 0.15948 Eigenvalues --- 0.15990 0.16002 0.16007 0.16018 0.16112 Eigenvalues --- 0.16775 0.17644 0.19958 0.20628 0.21191 Eigenvalues --- 0.22036 0.22693 0.22919 0.23059 0.23974 Eigenvalues --- 0.24264 0.24330 0.24383 0.24647 0.25011 Eigenvalues --- 0.25226 0.25832 0.26031 0.27138 0.28283 Eigenvalues --- 0.29270 0.30077 0.30909 0.31911 0.32469 Eigenvalues --- 0.33387 0.34237 0.34419 0.35027 0.35063 Eigenvalues --- 0.35291 0.35348 0.35401 0.35459 0.35476 Eigenvalues --- 0.35544 0.35641 0.35730 0.35844 0.35956 Eigenvalues --- 0.36064 0.36279 0.36966 0.40585 0.42390 Eigenvalues --- 0.42759 0.43839 0.44203 0.46056 0.46456 Eigenvalues --- 0.46929 0.47914 0.48426 0.49281 0.50038 Eigenvalues --- 0.51046 0.51669 0.52537 0.52889 0.53511 Eigenvalues --- 0.54727 0.56476 0.57132 0.59145 0.61188 Eigenvalues --- 0.65053 0.68071 1.35237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.31180342D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68357 0.31643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00001 1.18540 D23 2.25191 -0.00000 -0.00001 -0.00000 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00001 -0.00000 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00001 -0.00000 -0.00001 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00001 -0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00001 -0.00000 -0.00001 3.02309 D77 1.24751 -0.00000 -0.00001 -0.00000 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00001 -0.00000 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00001 -0.00000 -0.00001 -2.68798 D80 0.42654 -0.00000 -0.00001 -0.00000 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D86 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D87 -0.00064 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D88 3.14094 -0.00000 -0.00000 0.00000 -0.00000 3.14093 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.217944D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732445 5.276438 7.318766 2 9 0 -1.124400 7.878699 3.771754 3 9 0 3.833934 9.718401 3.960073 4 8 0 3.139076 5.677522 4.877583 5 1 0 3.376416 5.429723 3.957979 6 7 0 5.319156 7.406065 0.969666 7 7 0 4.495500 6.001707 2.519271 8 7 0 4.997231 7.112999 3.110248 9 7 0 2.016840 7.547586 8.471756 10 7 0 -0.447682 9.373958 15.437946 11 6 0 4.708884 6.227694 1.237364 12 6 0 5.478513 7.936206 2.169397 13 6 0 4.933969 7.260245 4.555040 14 6 0 3.530277 6.987453 5.059167 15 6 0 2.380732 8.044584 4.920324 16 6 0 1.044457 7.520394 4.566180 17 6 0 0.090681 8.348030 4.105437 18 6 0 0.283309 9.778587 4.194124 19 6 0 1.558797 10.217521 4.182699 20 6 0 2.589541 9.395963 4.384072 21 6 0 3.039324 7.615319 6.291258 22 6 0 2.290198 6.928047 7.363105 23 6 0 1.089560 5.482291 8.895305 24 6 0 1.332991 6.743728 9.357240 25 6 0 0.942551 7.293528 10.668602 26 6 0 0.246934 6.522300 11.606546 27 6 0 -0.112755 7.051938 12.832779 28 6 0 0.221311 8.374063 13.142947 29 6 0 0.915959 9.154769 12.215126 30 6 0 1.270521 8.614380 10.990997 31 6 0 -0.148935 8.927357 14.412688 32 1 0 4.414255 5.518373 0.477279 33 1 0 5.925161 8.892207 2.399021 34 1 0 0.837594 6.466770 4.694181 35 1 0 -0.579344 10.398789 4.431485 36 1 0 3.646326 8.420485 6.691198 37 1 0 0.579832 4.667492 9.386906 38 1 0 -0.019770 5.495982 11.383280 39 1 0 -0.651426 6.446394 13.552217 40 1 0 1.174701 10.179396 12.455801 41 1 0 1.808531 9.212743 10.266876 42 1 0 5.278487 8.256957 4.810772 43 1 0 5.595316 6.522915 5.016544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127329 4.313014 0.981533 0.000000 6 N 7.596767 7.042336 4.061443 4.797127 4.075559 7 N 5.585306 6.055996 4.040717 2.739821 1.910339 8 N 5.634129 6.204696 2.977177 2.938845 2.485781 9 N 2.562885 5.662777 5.326307 4.204121 5.167976 10 N 9.352203 11.781077 12.255302 11.749456 12.726757 11 C 6.837216 6.570856 4.512618 4.002273 3.132727 12 C 6.900970 6.794800 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617374 2.337399 3.602746 2.807237 3.190431 17 C 4.738729 1.344633 3.988858 4.125595 4.397080 18 C 5.668574 2.402002 3.558839 5.043932 5.341880 19 C 5.854859 3.583087 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045892 4.663670 2.908990 3.875529 23 C 1.714979 6.074139 7.059231 4.514501 5.441477 24 C 2.543202 6.206817 6.650775 4.946318 5.920660 25 C 3.989234 7.223657 7.697043 6.400945 7.377664 26 C 4.705739 8.068726 9.030514 7.372725 8.335944 27 C 6.079597 9.154733 10.070317 8.703364 9.673053 28 C 6.767562 9.480274 9.959090 9.170656 10.148274 29 C 6.299400 8.779633 8.773720 8.418612 9.386708 30 C 4.984026 7.641619 7.564644 7.034946 8.002511 31 C 8.197106 10.736885 11.213660 10.596729 11.574217 32 H 7.352318 6.863046 5.486972 4.584113 3.633214 33 H 7.406520 7.253131 2.737282 4.923387 4.573319 34 H 3.017630 2.587245 4.482195 2.439952 2.839555 35 H 6.318167 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029657 3.327213 4.060541 37 H 2.444696 6.689260 8.096381 5.282413 6.154277 38 H 4.431561 8.051886 9.369303 7.234317 8.165388 39 H 6.775511 9.896093 11.083037 9.497807 10.454977 40 H 7.123146 9.273174 8.914114 9.030782 9.980978 41 H 4.918500 7.250405 6.643321 6.581232 7.521415 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699049 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323456 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964851 3.796136 3.315162 3.604454 10.972124 16 C 5.587579 4.290215 4.232037 4.024896 11.129126 17 C 6.169061 5.236753 5.156543 4.838961 11.391581 18 C 6.433175 5.900212 5.522790 5.126464 11.274822 19 C 5.689302 5.400398 4.755106 5.072905 11.463775 20 C 4.802984 4.316380 3.554085 4.522571 11.463566 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044895 9.751991 3.743086 4.826393 27 C 13.052375 11.344930 10.983774 4.878459 3.505831 28 C 13.233058 11.694412 11.182788 5.072181 2.591208 29 C 12.202724 10.805763 10.184518 4.219928 3.506298 30 C 10.875594 9.433806 8.845831 2.835775 4.827476 31 C 14.592094 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902431 4.280980 4.497670 4.102299 11.204113 35 H 7.465446 6.981757 6.606079 5.585098 11.054853 36 H 6.046762 4.896586 4.044461 2.566625 9.704412 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960626 9.809592 4.102905 5.626910 39 H 13.960280 12.182549 11.890601 5.843231 3.488282 40 H 12.521948 11.278981 10.552435 4.848529 3.489132 41 H 10.100826 8.806585 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123264 43 H 4.151318 2.778062 2.083235 5.078773 12.379495 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567883 0.000000 16 C 5.116652 5.057502 3.898219 2.589665 1.478453 17 C 5.835192 5.739911 4.984261 3.819894 2.449582 18 C 6.398201 5.872310 5.301032 4.368240 2.816614 19 C 5.875097 4.962051 4.502877 3.884361 2.437483 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024529 4.833312 4.740908 25 C 10.211245 9.655282 7.301244 6.185125 5.972867 26 C 11.292287 10.882478 8.499212 7.339270 7.181643 27 C 12.584960 12.072775 9.697101 8.585155 8.355223 28 C 12.903028 12.175742 9.859101 8.844176 8.507831 29 C 11.977701 11.100381 8.854973 7.920838 7.522779 30 C 10.613764 9.797333 7.528352 6.552862 6.197605 31 C 14.299502 13.511059 11.215543 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431525 34 H 5.195540 5.483786 4.174835 2.766743 2.218538 35 H 7.454247 6.919464 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003701 8.618411 7.404169 7.350345 39 H 13.432660 13.014003 10.621119 9.482156 9.287506 40 H 12.408051 11.373865 9.223641 8.393297 7.924351 41 H 9.942568 8.981507 6.797476 5.919169 5.502511 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742883 4.083297 3.661889 2.647708 22 C 3.118579 4.179309 4.711223 4.633634 3.880058 23 C 4.785104 5.670366 6.419448 6.697107 6.157760 24 C 4.862172 5.630146 6.080293 6.236514 5.774571 25 C 6.107488 6.701701 6.966275 7.141179 6.828479 26 C 7.155347 7.721680 8.096217 8.395782 8.118490 27 C 8.360337 8.825403 9.067406 9.361564 9.174830 28 C 8.658363 9.038492 9.058586 9.245175 9.130755 29 C 7.822663 8.191396 8.070060 8.127888 8.011521 30 C 6.521210 6.990987 6.966165 7.000435 6.782489 31 C 10.017857 10.326300 10.263064 10.451486 10.406344 32 H 5.664163 6.313777 7.002076 6.630668 5.798992 33 H 5.513595 6.103208 5.986531 4.899295 3.914148 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718673 37 H 5.620883 6.455970 7.292202 7.671048 7.171173 38 H 7.190526 7.817504 8.373561 8.754037 8.426581 39 H 9.207516 9.664812 9.977532 10.338973 10.161629 40 H 8.326666 8.617284 8.319287 8.282102 8.232154 41 H 5.995480 6.454616 6.286876 6.171642 5.937250 42 H 4.304575 5.236327 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010789 6.458561 8.787052 8.609344 9.786121 34 H 2.952530 3.073433 4.322283 4.697471 6.032267 35 H 4.929626 5.373520 6.847108 6.424917 7.131650 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351375 43 H 3.057996 4.073608 6.035688 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776482 11.402044 33 H 11.074171 12.194520 12.175152 11.023474 9.775732 34 H 6.937777 8.214764 8.683273 7.987245 6.667049 35 H 8.197036 9.055432 8.979428 8.023003 7.045091 36 H 6.270537 7.329572 7.304653 6.205470 4.916332 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740131 9.747507 8.640728 7.374736 43 H 8.487245 9.693063 9.916910 8.980124 7.666301 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073585 5.610190 6.085544 0.000000 35 H 10.098256 8.024353 6.979204 4.187780 0.000000 36 H 8.618721 6.901069 4.882458 3.961572 5.184233 37 H 6.628427 9.736953 9.759678 5.032446 7.664702 38 H 4.579120 11.772932 11.295727 6.813335 8.525144 39 H 2.673591 14.052628 13.176771 8.982338 9.940542 40 H 2.673766 13.255370 11.196542 8.610457 8.216718 41 H 4.593569 10.783060 8.885524 6.287926 6.415640 42 H 11.050029 5.198644 2.576485 4.789561 6.248639 43 H 11.272325 4.796763 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882137 10.717036 8.887255 43 H 3.194339 6.906355 8.550971 10.577587 9.394373 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010058 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978294201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000973 0.000000072 -0.000000501 2 9 0.000000627 0.000001938 -0.000000456 3 9 0.000001270 -0.000000147 0.000000658 4 8 -0.000000451 -0.000000031 -0.000000210 5 1 -0.000000411 0.000000076 -0.000000214 6 7 0.000000894 -0.000000164 0.000000487 7 7 0.000000005 -0.000000086 0.000000073 8 7 0.000000429 -0.000000428 0.000000351 9 7 -0.000000326 -0.000000223 -0.000000024 10 7 -0.000000648 -0.000000579 -0.000000146 11 6 0.000000349 0.000000065 0.000000136 12 6 0.000000925 -0.000000449 0.000000600 13 6 0.000000250 -0.000000676 0.000000388 14 6 0.000000049 -0.000000174 0.000000088 15 6 0.000000558 0.000000295 0.000000128 16 6 0.000000349 0.000000891 -0.000000207 17 6 0.000000693 0.000001315 -0.000000191 18 6 0.000001335 0.000001355 0.000000109 19 6 0.000001536 0.000000680 0.000000433 20 6 0.000001170 0.000000378 0.000000367 21 6 0.000000114 -0.000000219 0.000000145 22 6 -0.000000339 -0.000000142 -0.000000093 23 6 -0.000001157 0.000000068 -0.000000553 24 6 -0.000000720 -0.000000129 -0.000000299 25 6 -0.000000716 -0.000000226 -0.000000249 26 6 -0.000001154 -0.000000120 -0.000000525 27 6 -0.000001177 -0.000000305 -0.000000498 28 6 -0.000000670 -0.000000415 -0.000000224 29 6 -0.000000185 -0.000000451 0.000000012 30 6 -0.000000243 -0.000000427 0.000000033 31 6 -0.000000705 -0.000000406 0.000000097 32 1 0.000000180 0.000000314 -0.000000033 33 1 0.000001264 -0.000000675 0.000000848 34 1 -0.000000104 0.000000935 -0.000000427 35 1 0.000001519 0.000001578 0.000000123 36 1 0.000000371 -0.000000559 0.000000397 37 1 -0.000001567 0.000000173 -0.000000808 38 1 -0.000001543 0.000000035 -0.000000734 39 1 -0.000001523 -0.000000126 -0.000000646 40 1 0.000000140 -0.000000632 0.000000337 41 1 0.000000106 -0.000000493 0.000000257 42 1 0.000000607 -0.000000860 0.000000623 43 1 -0.000000127 -0.000001026 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 84 DE= -1.96D-11 DEPred=-4.22D-12 R= 4.64D+00 Trust test= 4.64D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00049 0.00173 0.00217 0.00354 0.00939 Eigenvalues --- 0.01223 0.01504 0.01515 0.01546 0.01823 Eigenvalues --- 0.01858 0.01926 0.01975 0.02047 0.02103 Eigenvalues --- 0.02124 0.02167 0.02170 0.02179 0.02210 Eigenvalues --- 0.02220 0.02234 0.02239 0.02250 0.02388 Eigenvalues --- 0.02448 0.02533 0.02593 0.02632 0.02757 Eigenvalues --- 0.02842 0.03687 0.04274 0.05314 0.05649 Eigenvalues --- 0.05707 0.05875 0.06677 0.06754 0.07554 Eigenvalues --- 0.07992 0.08555 0.09139 0.10343 0.12599 Eigenvalues --- 0.12991 0.14419 0.15822 0.15918 0.15945 Eigenvalues --- 0.15986 0.16002 0.16008 0.16018 0.16116 Eigenvalues --- 0.16800 0.17682 0.19953 0.20633 0.21177 Eigenvalues --- 0.22035 0.22659 0.22906 0.23104 0.23979 Eigenvalues --- 0.24307 0.24331 0.24384 0.24625 0.25010 Eigenvalues --- 0.25241 0.25825 0.26012 0.27109 0.28318 Eigenvalues --- 0.29282 0.30047 0.30823 0.31960 0.32452 Eigenvalues --- 0.33367 0.34247 0.34425 0.35024 0.35063 Eigenvalues --- 0.35289 0.35344 0.35399 0.35461 0.35476 Eigenvalues --- 0.35534 0.35644 0.35728 0.35842 0.35954 Eigenvalues --- 0.36055 0.36283 0.36952 0.40622 0.42394 Eigenvalues --- 0.42759 0.43791 0.44260 0.46051 0.46436 Eigenvalues --- 0.46928 0.47991 0.48445 0.49311 0.50000 Eigenvalues --- 0.51074 0.51601 0.52497 0.52882 0.53508 Eigenvalues --- 0.54729 0.56476 0.57119 0.59147 0.61169 Eigenvalues --- 0.65051 0.68104 1.33834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.32533555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33567 0.66433 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00001 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00001 -0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00001 0.00000 0.00001 -0.09141 D76 3.02309 0.00000 0.00001 0.00000 0.00001 3.02310 D77 1.24750 0.00000 0.00001 0.00000 0.00001 1.24750 D78 -1.92118 0.00000 0.00000 0.00000 0.00001 -1.92117 D79 -2.68798 0.00000 0.00001 0.00000 0.00001 -2.68798 D80 0.42653 0.00000 0.00001 0.00000 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D86 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00003 D87 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D88 3.14093 0.00000 0.00000 0.00000 0.00000 3.14094 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.624273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732457 5.276434 7.318769 2 9 0 -1.124402 7.878706 3.771771 3 9 0 3.833935 9.718399 3.960069 4 8 0 3.139076 5.677521 4.877582 5 1 0 3.376413 5.429723 3.957976 6 7 0 5.319153 7.406064 0.969662 7 7 0 4.495494 6.001708 2.519266 8 7 0 4.997230 7.112997 3.110244 9 7 0 2.016844 7.547584 8.471756 10 7 0 -0.447699 9.373963 15.437936 11 6 0 4.708877 6.227695 1.237359 12 6 0 5.478513 7.936204 2.169393 13 6 0 4.933970 7.260242 4.555036 14 6 0 3.530279 6.987451 5.059165 15 6 0 2.380735 8.044583 4.920327 16 6 0 1.044458 7.520397 4.566187 17 6 0 0.090681 8.348034 4.105450 18 6 0 0.283312 9.778591 4.194138 19 6 0 1.558801 10.217522 4.182708 20 6 0 2.589545 9.395963 4.384075 21 6 0 3.039330 7.615316 6.291258 22 6 0 2.290205 6.928044 7.363106 23 6 0 1.089569 5.482287 8.895308 24 6 0 1.332996 6.743725 9.357240 25 6 0 0.942552 7.293528 10.668601 26 6 0 0.246937 6.522298 11.606546 27 6 0 -0.112756 7.051937 12.832776 28 6 0 0.221304 8.374065 13.142942 29 6 0 0.915949 9.154772 12.215120 30 6 0 1.270515 8.614382 10.990993 31 6 0 -0.148948 8.927362 14.412681 32 1 0 4.414245 5.518376 0.477274 33 1 0 5.925165 8.892203 2.399017 34 1 0 0.837594 6.466772 4.694187 35 1 0 -0.579338 10.398794 4.431506 36 1 0 3.646334 8.420481 6.691198 37 1 0 0.579843 4.667487 9.386910 38 1 0 -0.019761 5.495979 11.383281 39 1 0 -0.651425 6.446393 13.552216 40 1 0 1.174687 10.179401 12.455793 41 1 0 1.808524 9.212745 10.266871 42 1 0 5.278490 8.256953 4.810768 43 1 0 5.595318 6.522911 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744466 5.127331 4.313012 0.981533 0.000000 6 N 7.596768 7.042344 4.061441 4.797128 4.075560 7 N 5.585305 6.055998 4.040713 2.739821 1.910339 8 N 5.634128 6.204700 2.977176 2.938845 2.485781 9 N 2.562885 5.662767 5.326309 4.204121 5.167976 10 N 9.352203 11.781050 12.255303 11.749457 12.726758 11 C 6.837216 6.570862 4.512614 4.002273 3.132727 12 C 6.900970 6.794807 3.014528 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617377 2.337399 3.602746 2.807238 3.190431 17 C 4.738732 1.344633 3.988858 4.125596 4.397081 18 C 5.668576 2.402002 3.558839 5.043933 5.341881 19 C 5.854860 3.583086 2.339857 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045888 4.663672 2.908990 3.875529 23 C 1.714979 6.074135 7.059233 4.514501 5.441476 24 C 2.543202 6.206807 6.650777 4.946318 5.920660 25 C 3.989234 7.223641 7.697044 6.400945 7.377665 26 C 4.705738 8.068712 9.030516 7.372725 8.335944 27 C 6.079597 9.154714 10.070318 8.703365 9.673053 28 C 6.767562 9.480251 9.959091 9.170656 10.148275 29 C 6.299400 8.779608 8.773721 8.418613 9.386709 30 C 4.984026 7.641598 7.564646 7.034947 8.002511 31 C 8.197106 10.736860 11.213661 10.596730 11.574217 32 H 7.352318 6.863051 5.486968 4.584113 3.633213 33 H 7.406521 7.253139 2.737284 4.923388 4.573320 34 H 3.017634 2.587245 4.482194 2.439953 2.839556 35 H 6.318169 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029661 3.327213 4.060541 37 H 2.444696 6.689257 8.096383 5.282412 6.154277 38 H 4.431560 8.051876 9.369305 7.234317 8.165387 39 H 6.775511 9.896076 11.083039 9.497807 10.454976 40 H 7.123146 9.273146 8.914115 9.030783 9.980979 41 H 4.918500 7.250382 6.643322 6.581233 7.521416 42 H 5.267630 6.497662 2.224016 3.351869 3.512604 43 H 4.666441 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892125 12.323461 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964853 3.796135 3.315162 3.604452 10.972119 16 C 5.587583 4.290216 4.232039 4.024890 11.129114 17 C 6.169067 5.236754 5.156546 4.838951 11.391560 18 C 6.433181 5.900213 5.522792 5.126454 11.274799 19 C 5.689307 5.400397 4.755107 5.072899 11.463760 20 C 4.802986 4.316378 3.554086 4.522568 11.463559 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817433 10.044894 9.751992 3.743086 4.826393 27 C 13.052376 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694412 11.182790 5.072181 2.591208 29 C 12.202726 10.805764 10.184521 4.219928 3.506298 30 C 10.875596 9.433807 8.845833 2.835775 4.827477 31 C 14.592095 13.098993 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902434 4.280980 4.497672 4.102294 11.204102 35 H 7.465454 6.981758 6.606081 5.585085 11.054823 36 H 6.046763 4.896586 4.044461 2.566627 9.704415 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960626 9.809592 4.102905 5.626911 39 H 13.960281 12.182549 11.890603 5.843231 3.488283 40 H 12.521949 11.278982 10.552438 4.848529 3.489133 41 H 10.100828 8.806586 8.111356 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123269 43 H 4.151318 2.778063 2.083235 5.078776 12.379503 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144347 2.695856 1.567882 0.000000 16 C 5.116654 5.057506 3.898219 2.589665 1.478453 17 C 5.835196 5.739917 4.984262 3.819894 2.449582 18 C 6.398205 5.872316 5.301033 4.368240 2.816614 19 C 5.875098 4.962056 4.502877 3.884361 2.437482 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740906 25 C 10.211245 9.655284 7.301246 6.185126 5.972864 26 C 11.292286 10.882480 8.499213 7.339270 7.181641 27 C 12.584960 12.072777 9.697103 8.585155 8.355220 28 C 12.903028 12.175744 9.859105 8.844177 8.507826 29 C 11.977701 11.100384 8.854977 7.920839 7.522773 30 C 10.613764 9.797336 7.528355 6.552863 6.197600 31 C 14.299503 13.511062 11.215547 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195541 5.483789 4.174836 2.766743 2.218538 35 H 7.454251 6.919470 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003702 8.618411 7.404169 7.350343 39 H 13.432660 13.014005 10.621122 9.482157 9.287503 40 H 12.408051 11.373868 9.223646 8.393298 7.924345 41 H 9.942568 8.981510 6.797480 5.919170 5.502505 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711220 4.633632 3.880058 23 C 4.785103 5.670363 6.419444 6.697106 6.157760 24 C 4.862166 5.630138 6.080285 6.236508 5.774569 25 C 6.107480 6.701688 6.966261 7.141170 6.828476 26 C 7.155340 7.721669 8.096206 8.395775 8.118488 27 C 8.360328 8.825388 9.067391 9.361555 9.174826 28 C 8.658352 9.038474 9.058566 9.245162 9.130750 29 C 7.822651 8.191376 8.070038 8.127874 8.011514 30 C 6.521199 6.990969 6.966146 7.000422 6.782483 31 C 10.017845 10.326280 10.263043 10.451472 10.406338 32 H 5.664165 6.313781 7.002079 6.630669 5.798992 33 H 5.513600 6.103215 5.986539 4.899302 3.914153 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718674 37 H 5.620883 6.455968 7.292200 7.671047 7.171174 38 H 7.190522 7.817496 8.373553 8.754032 8.426580 39 H 9.207508 9.664799 9.977519 10.338964 10.161626 40 H 8.326652 8.617261 8.319262 8.282084 8.232146 41 H 5.995468 6.454597 6.286854 6.171627 5.937243 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010791 6.458563 8.787053 8.609346 9.786123 34 H 2.952529 3.073431 4.322281 4.697466 6.032260 35 H 4.929623 5.373515 6.847103 6.424905 7.131633 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207028 7.351377 43 H 3.057996 4.073608 6.035688 6.087516 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402043 33 H 11.074173 12.194523 12.175156 11.023478 9.775735 34 H 6.937771 8.214756 8.683262 7.987234 6.667039 35 H 8.197021 9.055412 8.979403 8.022974 7.045066 36 H 6.270538 7.329574 7.304655 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631810 9.740134 9.747511 8.640733 7.374740 43 H 8.487248 9.693067 9.916917 8.980132 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073574 5.610191 6.085548 0.000000 35 H 10.098228 8.024357 6.979211 4.187780 0.000000 36 H 8.618723 6.901069 4.882459 3.961572 5.184230 37 H 6.628427 9.736953 9.759679 5.032445 7.664698 38 H 4.579120 11.772931 11.295729 6.813331 8.525134 39 H 2.673591 14.052627 13.176773 8.982331 9.940524 40 H 2.673766 13.255369 11.196547 8.610445 8.216685 41 H 4.593569 10.783059 8.885528 6.287916 6.415613 42 H 11.050034 5.198643 2.576485 4.789561 6.248638 43 H 11.272332 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097642 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882138 10.717039 8.887261 43 H 3.194338 6.906355 8.550972 10.577592 9.394382 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010065 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980148083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1736. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3205 3079. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1736. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2105 1810. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000000069 -0.000000534 2 9 0.000000672 0.000001925 -0.000000491 3 9 0.000001213 -0.000000146 0.000000762 4 8 -0.000000444 -0.000000023 -0.000000212 5 1 -0.000000398 0.000000072 -0.000000202 6 7 0.000000876 -0.000000144 0.000000486 7 7 0.000000118 -0.000000112 0.000000098 8 7 0.000000411 -0.000000418 0.000000339 9 7 -0.000000256 -0.000000265 0.000000052 10 7 -0.000000563 -0.000000636 -0.000000192 11 6 0.000000398 0.000000037 0.000000135 12 6 0.000000831 -0.000000428 0.000000610 13 6 0.000000220 -0.000000671 0.000000357 14 6 0.000000080 -0.000000183 0.000000126 15 6 0.000000533 0.000000410 0.000000131 16 6 0.000000370 0.000000871 -0.000000149 17 6 0.000000608 0.000001333 -0.000000221 18 6 0.000001381 0.000001317 0.000000050 19 6 0.000001646 0.000000613 0.000000435 20 6 0.000001135 0.000000403 0.000000339 21 6 0.000000140 -0.000000222 0.000000123 22 6 -0.000000364 -0.000000135 -0.000000091 23 6 -0.000001190 0.000000102 -0.000000559 24 6 -0.000000713 -0.000000117 -0.000000316 25 6 -0.000000738 -0.000000218 -0.000000249 26 6 -0.000001175 -0.000000083 -0.000000586 27 6 -0.000001220 -0.000000411 -0.000000533 28 6 -0.000000620 -0.000000463 -0.000000298 29 6 -0.000000076 -0.000000406 -0.000000047 30 6 -0.000000238 -0.000000478 0.000000018 31 6 -0.000000818 -0.000000281 0.000000325 32 1 0.000000204 0.000000298 -0.000000033 33 1 0.000001232 -0.000000664 0.000000844 34 1 -0.000000109 0.000000912 -0.000000421 35 1 0.000001481 0.000001601 0.000000080 36 1 0.000000357 -0.000000561 0.000000393 37 1 -0.000001571 0.000000182 -0.000000820 38 1 -0.000001581 0.000000059 -0.000000742 39 1 -0.000001546 -0.000000113 -0.000000631 40 1 0.000000175 -0.000000637 0.000000376 41 1 0.000000117 -0.000000500 0.000000274 42 1 0.000000602 -0.000000860 0.000000625 43 1 -0.000000133 -0.000001028 0.000000350 ------------------------------------------------------------------- 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 0.000000363 RMS 0.000000066 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 85 DE= 1.96D-11 DEPred=-6.62D-12 R=-2.95D+00 Trust test=-2.95D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00040 0.00179 0.00288 0.00391 0.00927 Eigenvalues --- 0.01209 0.01510 0.01532 0.01540 0.01823 Eigenvalues --- 0.01859 0.01937 0.01953 0.02036 0.02096 Eigenvalues --- 0.02116 0.02139 0.02170 0.02177 0.02210 Eigenvalues --- 0.02226 0.02234 0.02242 0.02250 0.02395 Eigenvalues --- 0.02460 0.02533 0.02592 0.02637 0.02709 Eigenvalues --- 0.02877 0.03673 0.04103 0.05306 0.05641 Eigenvalues --- 0.05710 0.05872 0.06614 0.06752 0.07555 Eigenvalues --- 0.08012 0.08499 0.09152 0.10219 0.12558 Eigenvalues --- 0.13082 0.14379 0.15825 0.15925 0.15946 Eigenvalues --- 0.15986 0.16002 0.16011 0.16019 0.16111 Eigenvalues --- 0.16792 0.17612 0.19961 0.20630 0.21188 Eigenvalues --- 0.22036 0.22690 0.22915 0.23061 0.23978 Eigenvalues --- 0.24283 0.24336 0.24382 0.24658 0.25013 Eigenvalues --- 0.25229 0.25831 0.26042 0.27166 0.28313 Eigenvalues --- 0.29306 0.30048 0.30928 0.31885 0.32429 Eigenvalues --- 0.33376 0.34243 0.34422 0.35027 0.35067 Eigenvalues --- 0.35278 0.35348 0.35400 0.35462 0.35477 Eigenvalues --- 0.35545 0.35651 0.35732 0.35846 0.35957 Eigenvalues --- 0.36066 0.36283 0.36948 0.40683 0.42395 Eigenvalues --- 0.42759 0.43762 0.44319 0.46046 0.46438 Eigenvalues --- 0.46924 0.47936 0.48443 0.49272 0.50040 Eigenvalues --- 0.51068 0.51699 0.52528 0.52778 0.53496 Eigenvalues --- 0.54759 0.56465 0.57124 0.59200 0.61140 Eigenvalues --- 0.65054 0.68019 1.35143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.00465408D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43183 0.56817 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 0.00000 -0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49110 D57 1.19205 -0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00001 -2.68798 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D86 0.00003 -0.00000 -0.00000 0.00000 -0.00000 0.00003 D87 -0.00065 -0.00000 -0.00000 0.00000 -0.00000 -0.00065 D88 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.456611D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732442 5.276440 7.318764 2 9 0 -1.124402 7.878700 3.771752 3 9 0 3.833931 9.718400 3.960065 4 8 0 3.139075 5.677523 4.877584 5 1 0 3.376415 5.429724 3.957979 6 7 0 5.319164 7.406061 0.969668 7 7 0 4.495500 6.001708 2.519272 8 7 0 4.997233 7.112998 3.110250 9 7 0 2.016837 7.547588 8.471755 10 7 0 -0.447676 9.373954 15.437950 11 6 0 4.708888 6.227692 1.237366 12 6 0 5.478519 7.936203 2.169399 13 6 0 4.933968 7.260246 4.555042 14 6 0 3.530275 6.987454 5.059166 15 6 0 2.380730 8.044584 4.920322 16 6 0 1.044455 7.520395 4.566178 17 6 0 0.090679 8.348031 4.105435 18 6 0 0.283307 9.778587 4.194122 19 6 0 1.558795 10.217520 4.182696 20 6 0 2.589540 9.395963 4.384068 21 6 0 3.039320 7.615321 6.291257 22 6 0 2.290195 6.928049 7.363103 23 6 0 1.089557 5.482293 8.895304 24 6 0 1.332988 6.743729 9.357239 25 6 0 0.942550 7.293529 10.668602 26 6 0 0.246935 6.522299 11.606547 27 6 0 -0.112751 7.051936 12.832780 28 6 0 0.221314 8.374061 13.142949 29 6 0 0.915959 9.154769 12.215127 30 6 0 1.270519 8.614381 10.990997 31 6 0 -0.148931 8.927355 14.412692 32 1 0 4.414260 5.518371 0.477281 33 1 0 5.925169 8.892203 2.399023 34 1 0 0.837592 6.466770 4.694178 35 1 0 -0.579345 10.398790 4.431486 36 1 0 3.646323 8.420488 6.691197 37 1 0 0.579830 4.667493 9.386905 38 1 0 -0.019768 5.495981 11.383280 39 1 0 -0.651420 6.446391 13.552220 40 1 0 1.174701 10.179396 12.455802 41 1 0 1.808528 9.212744 10.266876 42 1 0 5.278485 8.256959 4.810772 43 1 0 5.595315 6.522917 5.016548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952153 5.291977 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313011 0.981533 0.000000 6 N 7.596768 7.042344 4.061441 4.797128 4.075560 7 N 5.585305 6.055997 4.040713 2.739821 1.910339 8 N 5.634128 6.204699 2.977175 2.938845 2.485782 9 N 2.562885 5.662778 5.326312 4.204120 5.167976 10 N 9.352204 11.781083 12.255310 11.749456 12.726757 11 C 6.837216 6.570861 4.512614 4.002273 3.132727 12 C 6.900970 6.794807 3.014528 4.231891 3.728311 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379105 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617373 2.337399 3.602746 2.807238 3.190431 17 C 4.738727 1.344633 3.988857 4.125596 4.397081 18 C 5.668572 2.402002 3.558839 5.043933 5.341881 19 C 5.854857 3.583086 2.339856 4.857131 5.126132 20 C 5.130061 4.058372 1.353608 3.791087 4.065929 21 C 2.869507 4.873793 3.238641 2.400725 3.214755 22 C 1.743808 5.045891 4.663673 2.908989 3.875529 23 C 1.714979 6.074139 7.059233 4.514501 5.441476 24 C 2.543202 6.206818 6.650779 4.946317 5.920659 25 C 3.989234 7.223660 7.697048 6.400944 7.377664 26 C 4.705738 8.068730 9.030519 7.372724 8.335943 27 C 6.079597 9.154737 10.070323 8.703363 9.673052 28 C 6.767562 9.480278 9.959097 9.170655 10.148274 29 C 6.299400 8.779636 8.773727 8.418611 9.386708 30 C 4.984026 7.641622 7.564651 7.034945 8.002511 31 C 8.197106 10.736891 11.213667 10.596729 11.574217 32 H 7.352317 6.863051 5.486967 4.584113 3.633214 33 H 7.406522 7.253139 2.737285 4.923389 4.573320 34 H 3.017630 2.587245 4.482194 2.439953 2.839555 35 H 6.318165 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029662 3.327213 4.060541 37 H 2.444696 6.689260 8.096383 5.282412 6.154277 38 H 4.431560 8.051890 9.369308 7.234316 8.165386 39 H 6.775511 9.896099 11.083043 9.497806 10.454976 40 H 7.123146 9.273177 8.914122 9.030782 9.980978 41 H 4.918500 7.250406 6.643328 6.581232 7.521415 42 H 5.267631 6.497662 2.224016 3.351869 3.512604 43 H 4.666443 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699052 14.237249 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892122 12.323455 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964854 3.796135 3.315162 3.604455 10.972128 16 C 5.587584 4.290215 4.232039 4.024898 11.129131 17 C 6.169068 5.236754 5.156546 4.838961 11.391586 18 C 6.433182 5.900213 5.522793 5.126464 11.274827 19 C 5.689308 5.400397 4.755107 5.072905 11.463781 20 C 4.802987 4.316378 3.554086 4.522573 11.463571 21 C 5.793167 4.353398 3.768893 2.409281 9.945548 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983531 8.579145 2.458612 5.385868 26 C 11.817433 10.044893 9.751990 3.743085 4.826393 27 C 13.052377 11.344929 10.983773 4.878459 3.505831 28 C 13.233060 11.694411 11.182788 5.072181 2.591208 29 C 12.202726 10.805763 10.184518 4.219928 3.506299 30 C 10.875596 9.433806 8.845831 2.835775 4.827477 31 C 14.592096 13.098991 12.550700 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345824 14.520980 34 H 5.902434 4.280980 4.497671 4.102301 11.204118 35 H 7.465455 6.981758 6.606081 5.585096 11.054858 36 H 6.046764 4.896586 4.044461 2.566625 9.704412 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960624 9.809591 4.102905 5.626911 39 H 13.960281 12.182547 11.890601 5.843231 3.488283 40 H 12.521950 11.278981 10.552435 4.848529 3.489133 41 H 10.100829 8.806585 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123263 43 H 4.151317 2.778063 2.083235 5.078771 12.379490 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144348 2.695856 1.567882 0.000000 16 C 5.116654 5.057506 3.898219 2.589665 1.478454 17 C 5.835196 5.739918 4.984262 3.819894 2.449583 18 C 6.398206 5.872317 5.301033 4.368240 2.816614 19 C 5.875099 4.962056 4.502877 3.884360 2.437482 20 C 4.942804 3.921971 3.175982 2.672387 1.468807 21 C 5.500435 4.800246 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064527 4.789423 4.902341 24 C 8.808822 8.382867 6.024528 4.833311 4.740909 25 C 10.211245 9.655283 7.301243 6.185125 5.972869 26 C 11.292287 10.882479 8.499210 7.339270 7.181645 27 C 12.584960 12.072776 9.697099 8.585154 8.355225 28 C 12.903029 12.175743 9.859100 8.844176 8.507833 29 C 11.977701 11.100383 8.854971 7.920838 7.522781 30 C 10.613764 9.797335 7.528350 6.552862 6.197607 31 C 14.299504 13.511061 11.215542 10.236611 9.863242 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054621 4.431530 34 H 5.195541 5.483789 4.174836 2.766743 2.218539 35 H 7.454252 6.919471 6.345261 5.377748 3.813567 36 H 5.973414 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003701 8.618408 7.404168 7.350346 39 H 13.432660 13.014004 10.621117 9.482156 9.287508 40 H 12.408052 11.373867 9.223640 8.393297 7.924354 41 H 9.942569 8.981510 6.797475 5.919169 5.502513 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179309 4.711222 4.633633 3.880059 23 C 4.785105 5.670366 6.419447 6.697107 6.157761 24 C 4.862173 5.630147 6.080294 6.236514 5.774573 25 C 6.107490 6.701703 6.966277 7.141180 6.828483 26 C 7.155350 7.721683 8.096220 8.395784 8.118494 27 C 8.360341 8.825406 9.067409 9.361568 9.174834 28 C 8.658367 9.038496 9.058590 9.245179 9.130760 29 C 7.822666 8.191399 8.070063 8.127892 8.011525 30 C 6.521213 6.990989 6.966167 7.000437 6.782492 31 C 10.017861 10.326305 10.263069 10.451491 10.406349 32 H 5.664165 6.313781 7.002080 6.630669 5.798992 33 H 5.513601 6.103216 5.986540 4.899303 3.914154 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718674 37 H 5.620884 6.455970 7.292202 7.671047 7.171175 38 H 7.190529 7.817507 8.373563 8.754039 8.426584 39 H 9.207520 9.664816 9.977537 10.338977 10.161634 40 H 8.326669 8.617287 8.319290 8.282105 8.232158 41 H 5.995482 6.454617 6.286876 6.171643 5.937253 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010792 6.458563 8.787054 8.609346 9.786123 34 H 2.952530 3.073434 4.322284 4.697474 6.032270 35 H 4.929624 5.373517 6.847106 6.424915 7.131650 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207026 7.351374 43 H 3.057996 4.073607 6.035686 6.087511 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247793 13.643860 12.776483 11.402044 33 H 11.074172 12.194522 12.175155 11.023476 9.775734 34 H 6.937780 8.214768 8.683277 7.987249 6.667052 35 H 8.197038 9.055435 8.979431 8.023004 7.045091 36 H 6.270536 7.329572 7.304653 6.205470 4.916332 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631807 9.740129 9.747506 8.640727 7.374735 43 H 8.487241 9.693058 9.916906 8.980120 7.666298 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073590 5.610190 6.085549 0.000000 35 H 10.098260 8.024357 6.979213 4.187780 0.000000 36 H 8.618721 6.901069 4.882460 3.961573 5.184230 37 H 6.628427 9.736953 9.759679 5.032447 7.664701 38 H 4.579120 11.772931 11.295728 6.813338 8.525146 39 H 2.673591 14.052628 13.176772 8.982342 9.940545 40 H 2.673766 13.255371 11.196545 8.610461 8.216719 41 H 4.593570 10.783060 8.885527 6.287929 6.415639 42 H 11.050028 5.198643 2.576485 4.789561 6.248638 43 H 11.272320 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243083 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514088 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882136 10.717035 8.887254 43 H 3.194338 6.906353 8.550967 10.577583 9.394369 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010055 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976675368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000009 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3211 1085. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000999 0.000000124 -0.000000487 2 9 0.000000577 0.000001898 -0.000000473 3 9 0.000001402 -0.000000085 0.000000653 4 8 -0.000000441 -0.000000009 -0.000000210 5 1 -0.000000401 0.000000055 -0.000000221 6 7 0.000000860 -0.000000132 0.000000430 7 7 0.000000082 -0.000000110 0.000000056 8 7 0.000000405 -0.000000417 0.000000344 9 7 -0.000000244 -0.000000257 -0.000000096 10 7 -0.000000659 -0.000000564 -0.000000093 11 6 0.000000335 0.000000027 0.000000190 12 6 0.000000921 -0.000000458 0.000000628 13 6 0.000000244 -0.000000683 0.000000389 14 6 0.000000036 -0.000000185 0.000000106 15 6 0.000000460 0.000000236 0.000000074 16 6 0.000000315 0.000000932 -0.000000209 17 6 0.000000892 0.000001450 -0.000000157 18 6 0.000001292 0.000001152 0.000000147 19 6 0.000001405 0.000000903 0.000000359 20 6 0.000001109 0.000000217 0.000000468 21 6 0.000000091 -0.000000272 0.000000187 22 6 -0.000000293 -0.000000116 -0.000000117 23 6 -0.000001146 0.000000029 -0.000000582 24 6 -0.000000756 -0.000000122 -0.000000280 25 6 -0.000000715 -0.000000208 -0.000000240 26 6 -0.000001186 -0.000000112 -0.000000480 27 6 -0.000001137 -0.000000063 -0.000000414 28 6 -0.000000704 -0.000000398 -0.000000130 29 6 -0.000000285 -0.000000553 0.000000206 30 6 -0.000000246 -0.000000415 0.000000073 31 6 -0.000000594 -0.000000552 -0.000000276 32 1 0.000000194 0.000000319 -0.000000038 33 1 0.000001244 -0.000000654 0.000000849 34 1 -0.000000092 0.000000981 -0.000000423 35 1 0.000001564 0.000001570 0.000000087 36 1 0.000000373 -0.000000551 0.000000387 37 1 -0.000001591 0.000000156 -0.000000804 38 1 -0.000001565 0.000000017 -0.000000750 39 1 -0.000001517 -0.000000120 -0.000000688 40 1 0.000000154 -0.000000668 0.000000318 41 1 0.000000126 -0.000000483 0.000000238 42 1 0.000000607 -0.000000853 0.000000626 43 1 -0.000000115 -0.000001030 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001898 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000028 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 86 DE= -3.41D-11 DEPred=-9.46D-12 R= 3.61D+00 Trust test= 3.61D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00185 0.00251 0.00318 0.00938 Eigenvalues --- 0.01236 0.01493 0.01522 0.01549 0.01823 Eigenvalues --- 0.01856 0.01927 0.01974 0.02049 0.02103 Eigenvalues --- 0.02125 0.02166 0.02170 0.02180 0.02210 Eigenvalues --- 0.02220 0.02234 0.02239 0.02251 0.02393 Eigenvalues --- 0.02446 0.02535 0.02593 0.02635 0.02773 Eigenvalues --- 0.02877 0.03690 0.04149 0.05321 0.05652 Eigenvalues --- 0.05712 0.05880 0.06672 0.06756 0.07552 Eigenvalues --- 0.07967 0.08551 0.09140 0.10411 0.12659 Eigenvalues --- 0.12990 0.14405 0.15817 0.15907 0.15943 Eigenvalues --- 0.15989 0.16002 0.16006 0.16018 0.16117 Eigenvalues --- 0.16799 0.17724 0.19953 0.20640 0.21186 Eigenvalues --- 0.22028 0.22630 0.22885 0.23074 0.23964 Eigenvalues --- 0.24299 0.24331 0.24381 0.24605 0.25010 Eigenvalues --- 0.25245 0.25845 0.26013 0.27137 0.28352 Eigenvalues --- 0.29284 0.30056 0.30789 0.31991 0.32497 Eigenvalues --- 0.33371 0.34224 0.34431 0.35023 0.35064 Eigenvalues --- 0.35304 0.35346 0.35402 0.35467 0.35476 Eigenvalues --- 0.35537 0.35646 0.35730 0.35845 0.35953 Eigenvalues --- 0.36055 0.36286 0.36910 0.40636 0.42371 Eigenvalues --- 0.42761 0.43848 0.44026 0.46056 0.46506 Eigenvalues --- 0.46929 0.47989 0.48440 0.49308 0.50023 Eigenvalues --- 0.51115 0.51557 0.52482 0.52889 0.53517 Eigenvalues --- 0.54684 0.56438 0.57124 0.59168 0.61129 Eigenvalues --- 0.65055 0.68046 1.33938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-8.80984259D-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: 0.93551 0.06449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02310 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24750 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68798 -0.00000 0.00000 0.00001 0.00001 -2.68798 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D86 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00002 D87 -0.00065 0.00000 0.00000 -0.00000 -0.00000 -0.00065 D88 3.14094 0.00000 0.00000 -0.00000 -0.00000 3.14093 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.621678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732456 5.276434 7.318769 2 9 0 -1.124400 7.878703 3.771767 3 9 0 3.833936 9.718400 3.960073 4 8 0 3.139077 5.677521 4.877582 5 1 0 3.376414 5.429723 3.957977 6 7 0 5.319150 7.406066 0.969662 7 7 0 4.495496 6.001708 2.519267 8 7 0 4.997230 7.112998 3.110244 9 7 0 2.016844 7.547585 8.471756 10 7 0 -0.447697 9.373963 15.437938 11 6 0 4.708878 6.227695 1.237360 12 6 0 5.478510 7.936206 2.169393 13 6 0 4.933970 7.260243 4.555037 14 6 0 3.530279 6.987451 5.059166 15 6 0 2.380735 8.044584 4.920327 16 6 0 1.044458 7.520396 4.566187 17 6 0 0.090682 8.348033 4.105447 18 6 0 0.283312 9.778589 4.194134 19 6 0 1.558800 10.217522 4.182706 20 6 0 2.589544 9.395963 4.384075 21 6 0 3.039329 7.615316 6.291259 22 6 0 2.290205 6.928044 7.363106 23 6 0 1.089568 5.482287 8.895308 24 6 0 1.332995 6.743726 9.357240 25 6 0 0.942552 7.293528 10.668601 26 6 0 0.246934 6.522299 11.606545 27 6 0 -0.112758 7.051938 12.832776 28 6 0 0.221305 8.374065 13.142943 29 6 0 0.915953 9.154771 12.215122 30 6 0 1.270519 8.614381 10.990995 31 6 0 -0.148946 8.927361 14.412682 32 1 0 4.414246 5.518376 0.477275 33 1 0 5.925160 8.892206 2.399017 34 1 0 0.837595 6.466771 4.694187 35 1 0 -0.579340 10.398792 4.431499 36 1 0 3.646334 8.420482 6.691198 37 1 0 0.579842 4.667488 9.386909 38 1 0 -0.019767 5.495981 11.383279 39 1 0 -0.651429 6.446395 13.552214 40 1 0 1.174693 10.179399 12.455796 41 1 0 1.808529 9.212743 10.266874 42 1 0 5.278490 8.256954 4.810768 43 1 0 5.595318 6.522912 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952153 5.291979 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596767 7.042338 4.061442 4.797127 4.075559 7 N 5.585305 6.055997 4.040716 2.739821 1.910339 8 N 5.634128 6.204698 2.977177 2.938845 2.485781 9 N 2.562885 5.662770 5.326307 4.204121 5.167976 10 N 9.352203 11.781056 12.255301 11.749457 12.726758 11 C 6.837216 6.570858 4.512616 4.002272 3.132727 12 C 6.900969 6.794802 3.014527 4.231890 3.728310 13 C 4.671553 6.140021 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958884 16 C 3.617377 2.337399 3.602746 2.807237 3.190432 17 C 4.738732 1.344633 3.988858 4.125595 4.397081 18 C 5.668577 2.402002 3.558839 5.043932 5.341881 19 C 5.854861 3.583086 2.339856 4.857132 5.126134 20 C 5.130063 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045890 4.663671 2.908990 3.875529 23 C 1.714979 6.074137 7.059231 4.514501 5.441477 24 C 2.543202 6.206809 6.650775 4.946318 5.920660 25 C 3.989234 7.223645 7.697042 6.400945 7.377665 26 C 4.705738 8.068714 9.030514 7.372725 8.335944 27 C 6.079597 9.154717 10.070316 8.703365 9.673054 28 C 6.767562 9.480256 9.959089 9.170656 10.148275 29 C 6.299400 8.779615 8.773719 8.418612 9.386709 30 C 4.984026 7.641604 7.564644 7.034946 8.002511 31 C 8.197106 10.736865 11.213658 10.596730 11.574217 32 H 7.352318 6.863048 5.486970 4.584112 3.633213 33 H 7.406520 7.253132 2.737282 4.923387 4.573319 34 H 3.017633 2.587245 4.482195 2.439952 2.839556 35 H 6.318171 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282413 6.154277 38 H 4.431560 8.051876 9.369303 7.234317 8.165388 39 H 6.775511 9.896078 11.083036 9.497807 10.454977 40 H 7.123146 9.273154 8.914113 9.030783 9.980979 41 H 4.918500 7.250390 6.643320 6.581232 7.521416 42 H 5.267630 6.497661 2.224015 3.351869 3.512603 43 H 4.666442 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149583 0.000000 10 N 15.699049 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892125 12.323461 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964851 3.796136 3.315162 3.604452 10.972119 16 C 5.587580 4.290216 4.232038 4.024891 11.129115 17 C 6.169062 5.236754 5.156544 4.838954 11.391564 18 C 6.433176 5.900213 5.522790 5.126457 11.274804 19 C 5.689303 5.400398 4.755106 5.072901 11.463763 20 C 4.802984 4.316379 3.554086 4.522569 11.463559 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641273 8.983533 8.579147 2.458612 5.385868 26 C 11.817432 10.044895 9.751992 3.743086 4.826393 27 C 13.052375 11.344931 10.983775 4.878459 3.505831 28 C 13.233058 11.694413 11.182790 5.072181 2.591208 29 C 12.202725 10.805764 10.184520 4.219928 3.506298 30 C 10.875595 9.433807 8.845833 2.835775 4.827477 31 C 14.592094 13.098993 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345822 14.520980 34 H 5.902432 4.280981 4.497671 4.102294 11.204102 35 H 7.465448 6.981758 6.606079 5.585090 11.054831 36 H 6.046762 4.896586 4.044461 2.566627 9.704415 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960626 9.809593 4.102905 5.626911 39 H 13.960280 12.182549 11.890603 5.843231 3.488283 40 H 12.521948 11.278982 10.552437 4.848529 3.489132 41 H 10.100827 8.806586 8.111356 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123269 43 H 4.151318 2.778062 2.083235 5.078776 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567883 0.000000 16 C 5.116653 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739913 4.984261 3.819894 2.449582 18 C 6.398202 5.872311 5.301032 4.368240 2.816614 19 C 5.875097 4.962052 4.502877 3.884361 2.437483 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594264 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808821 8.382866 6.024531 4.833312 4.740906 25 C 10.211245 9.655283 7.301246 6.185126 5.972864 26 C 11.292286 10.882479 8.499214 7.339271 7.181640 27 C 12.584960 12.072776 9.697104 8.585155 8.355219 28 C 12.903028 12.175743 9.859105 8.844177 8.507826 29 C 11.977701 11.100382 8.854976 7.920838 7.522774 30 C 10.613764 9.797335 7.528355 6.552863 6.197601 31 C 14.299502 13.511061 11.215547 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454249 6.919466 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003701 8.618412 7.404169 7.350342 39 H 13.432660 13.014004 10.621122 9.482157 9.287502 40 H 12.408051 11.373866 9.223645 8.393298 7.924346 41 H 9.942568 8.981509 6.797479 5.919170 5.502507 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118577 4.179308 4.711222 4.633633 3.880058 23 C 4.785103 5.670365 6.419446 6.697107 6.157760 24 C 4.862167 5.630140 6.080288 6.236510 5.774569 25 C 6.107481 6.701691 6.966265 7.141172 6.828476 26 C 7.155340 7.721670 8.096208 8.395775 8.118487 27 C 8.360329 8.825390 9.067393 9.361556 9.174826 28 C 8.658353 9.038477 9.058571 9.245165 9.130750 29 C 7.822653 8.191381 8.070045 8.127878 8.011515 30 C 6.521201 6.990974 6.966152 7.000426 6.782484 31 C 10.017846 10.326284 10.263048 10.451475 10.406338 32 H 5.664164 6.313779 7.002077 6.630669 5.798992 33 H 5.513596 6.103209 5.986532 4.899296 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403374 3.725545 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190520 7.817496 8.373553 8.754032 8.426578 39 H 9.207508 9.664800 9.977520 10.338965 10.161625 40 H 8.326656 8.617268 8.319270 8.282090 8.232147 41 H 5.995472 6.454603 6.286862 6.171632 5.937245 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010790 6.458561 8.787052 8.609345 9.786122 34 H 2.952529 3.073431 4.322281 4.697466 6.032260 35 H 4.929625 5.373518 6.847106 6.424909 7.131638 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482993 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207028 7.351377 43 H 3.057996 4.073608 6.035688 6.087516 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776481 11.402043 33 H 11.074172 12.194522 12.175154 11.023476 9.775733 34 H 6.937770 8.214756 8.683263 7.987236 6.667041 35 H 8.197024 9.055417 8.979410 8.022984 7.045075 36 H 6.270538 7.329574 7.304655 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631811 9.740134 9.747511 8.640732 7.374740 43 H 8.487249 9.693068 9.916917 8.980130 7.666307 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073575 5.610191 6.085545 0.000000 35 H 10.098235 8.024354 6.979205 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184233 37 H 6.628427 9.736953 9.759678 5.032445 7.664701 38 H 4.579120 11.772931 11.295728 6.813329 8.525135 39 H 2.673591 14.052627 13.176772 8.982330 9.940527 40 H 2.673766 13.255369 11.196545 8.610448 8.216696 41 H 4.593569 10.783059 8.885526 6.287918 6.415624 42 H 11.050034 5.198644 2.576485 4.789561 6.248638 43 H 11.272332 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514091 6.336646 4.950902 4.297927 0.000000 41 H 4.097641 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882139 10.717039 8.887260 43 H 3.194338 6.906355 8.550974 10.577593 9.394380 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010063 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980054568 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000010 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1323. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2511 1740. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1323. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2215 163. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000117 -0.000000545 2 9 0.000000638 0.000001915 -0.000000482 3 9 0.000001376 -0.000000106 0.000000644 4 8 -0.000000444 -0.000000046 -0.000000209 5 1 -0.000000401 0.000000089 -0.000000206 6 7 0.000000963 -0.000000187 0.000000438 7 7 0.000000029 -0.000000026 0.000000082 8 7 0.000000372 -0.000000468 0.000000359 9 7 -0.000000217 -0.000000222 -0.000000042 10 7 -0.000000597 -0.000000590 -0.000000060 11 6 0.000000372 0.000000021 0.000000171 12 6 0.000000865 -0.000000434 0.000000641 13 6 0.000000246 -0.000000678 0.000000324 14 6 0.000000099 -0.000000156 0.000000114 15 6 0.000000454 0.000000199 0.000000187 16 6 0.000000244 0.000000946 -0.000000245 17 6 0.000000847 0.000001394 -0.000000177 18 6 0.000001289 0.000001252 0.000000098 19 6 0.000001418 0.000000714 0.000000394 20 6 0.000001165 0.000000363 0.000000446 21 6 0.000000088 -0.000000238 0.000000205 22 6 -0.000000395 -0.000000156 -0.000000102 23 6 -0.000001191 0.000000058 -0.000000602 24 6 -0.000000719 -0.000000133 -0.000000291 25 6 -0.000000726 -0.000000202 -0.000000270 26 6 -0.000001210 -0.000000130 -0.000000490 27 6 -0.000001139 -0.000000141 -0.000000433 28 6 -0.000000672 -0.000000412 -0.000000133 29 6 -0.000000245 -0.000000536 0.000000146 30 6 -0.000000243 -0.000000384 0.000000043 31 6 -0.000000677 -0.000000482 -0.000000172 32 1 0.000000206 0.000000300 -0.000000040 33 1 0.000001257 -0.000000656 0.000000846 34 1 -0.000000090 0.000000941 -0.000000428 35 1 0.000001559 0.000001570 0.000000091 36 1 0.000000371 -0.000000539 0.000000387 37 1 -0.000001569 0.000000169 -0.000000801 38 1 -0.000001560 0.000000026 -0.000000760 39 1 -0.000001506 -0.000000128 -0.000000670 40 1 0.000000171 -0.000000659 0.000000330 41 1 0.000000115 -0.000000495 0.000000234 42 1 0.000000607 -0.000000848 0.000000636 43 1 -0.000000134 -0.000001025 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000255 RMS 0.000000051 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 87 DE= 3.05D-11 DEPred=-1.62D-12 R=-1.88D+01 Trust test=-1.88D+01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00177 0.00272 0.00359 0.00928 Eigenvalues --- 0.01213 0.01511 0.01520 0.01543 0.01824 Eigenvalues --- 0.01859 0.01937 0.01957 0.02041 0.02097 Eigenvalues --- 0.02120 0.02149 0.02171 0.02178 0.02210 Eigenvalues --- 0.02224 0.02234 0.02239 0.02250 0.02390 Eigenvalues --- 0.02455 0.02532 0.02592 0.02635 0.02734 Eigenvalues --- 0.02848 0.03682 0.04183 0.05317 0.05669 Eigenvalues --- 0.05714 0.05867 0.06654 0.06755 0.07554 Eigenvalues --- 0.08012 0.08518 0.09152 0.10337 0.12606 Eigenvalues --- 0.13045 0.14327 0.15818 0.15918 0.15944 Eigenvalues --- 0.15993 0.16002 0.16005 0.16018 0.16118 Eigenvalues --- 0.16800 0.17650 0.19914 0.20641 0.21196 Eigenvalues --- 0.22032 0.22663 0.22912 0.23050 0.23976 Eigenvalues --- 0.24304 0.24337 0.24392 0.24636 0.25011 Eigenvalues --- 0.25237 0.25826 0.26033 0.27176 0.28348 Eigenvalues --- 0.29319 0.30070 0.30872 0.31946 0.32441 Eigenvalues --- 0.33381 0.34215 0.34428 0.35023 0.35067 Eigenvalues --- 0.35289 0.35356 0.35401 0.35464 0.35476 Eigenvalues --- 0.35534 0.35644 0.35731 0.35850 0.35958 Eigenvalues --- 0.36062 0.36285 0.36933 0.40612 0.42388 Eigenvalues --- 0.42761 0.43793 0.44239 0.46057 0.46518 Eigenvalues --- 0.46929 0.47995 0.48432 0.49312 0.50064 Eigenvalues --- 0.51068 0.51666 0.52496 0.52833 0.53508 Eigenvalues --- 0.54621 0.56448 0.57136 0.59188 0.61110 Eigenvalues --- 0.65058 0.67952 1.35897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.44604312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.46168403D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55101 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32127 0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 -0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 -0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19205 -0.00000 0.00000 0.00001 0.00001 1.19206 D58 -2.07980 -0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00004 -0.00004 -0.09145 D76 3.02310 -0.00000 0.00000 -0.00004 -0.00004 3.02306 D77 1.24750 -0.00000 0.00000 -0.00004 -0.00004 1.24747 D78 -1.92117 -0.00000 0.00000 -0.00004 -0.00004 -1.92121 D79 -2.68798 -0.00000 0.00000 -0.00003 -0.00003 -2.68801 D80 0.42653 -0.00000 0.00000 -0.00003 -0.00003 0.42650 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14156 0.00000 0.00000 0.00002 0.00002 -3.14154 D86 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 D87 -0.00065 0.00000 0.00000 0.00001 0.00001 -0.00063 D88 3.14093 -0.00000 0.00000 0.00001 0.00001 3.14094 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.926291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732382 5.276463 7.318743 2 9 0 -1.124404 7.878684 3.771691 3 9 0 3.833917 9.718404 3.960052 4 8 0 3.139069 5.677530 4.877589 5 1 0 3.376422 5.429726 3.957989 6 7 0 5.319206 7.406048 0.969691 7 7 0 4.495526 6.001703 2.519294 8 7 0 4.997245 7.113000 3.110270 9 7 0 2.016815 7.547597 8.471752 10 7 0 -0.447594 9.373926 15.437993 11 6 0 4.708933 6.227678 1.237389 12 6 0 5.478540 7.936201 2.169420 13 6 0 4.933959 7.260259 4.555060 14 6 0 3.530261 6.987464 5.059168 15 6 0 2.380713 8.044587 4.920305 16 6 0 1.044444 7.520390 4.566144 17 6 0 0.090670 8.348021 4.105390 18 6 0 0.283291 9.778579 4.194078 19 6 0 1.558777 10.217516 4.182665 20 6 0 2.589523 9.395965 4.384048 21 6 0 3.039289 7.615335 6.291250 22 6 0 2.290158 6.928064 7.363093 23 6 0 1.089507 5.482311 8.895288 24 6 0 1.332960 6.743740 9.357233 25 6 0 0.942542 7.293533 10.668605 26 6 0 0.246938 6.522299 11.606554 27 6 0 -0.112727 7.051928 12.832798 28 6 0 0.221351 8.374049 13.142972 29 6 0 0.915985 9.154760 12.215145 30 6 0 1.270523 8.614380 10.991006 31 6 0 -0.148870 8.927333 14.412725 32 1 0 4.414319 5.518349 0.477306 33 1 0 5.925183 8.892204 2.399043 34 1 0 0.837586 6.466764 4.694142 35 1 0 -0.579367 10.398778 4.431432 36 1 0 3.646282 8.420506 6.691193 37 1 0 0.579771 4.667515 9.386885 38 1 0 -0.019773 5.495984 11.383284 39 1 0 -0.651387 6.446380 13.552241 40 1 0 1.174736 10.179384 12.455825 41 1 0 1.808524 9.212746 10.266880 42 1 0 5.278468 8.256975 4.810788 43 1 0 5.595304 6.522937 5.016581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245413 0.000000 3 F 5.952150 5.291974 0.000000 4 O 2.845850 4.923951 4.201589 0.000000 5 H 3.744466 5.127332 4.313011 0.981533 0.000000 6 N 7.596769 7.042350 4.061445 4.797128 4.075559 7 N 5.585307 6.056003 4.040715 2.739821 1.910339 8 N 5.634132 6.204703 2.977178 2.938845 2.485781 9 N 2.562885 5.662812 5.326321 4.204119 5.167975 10 N 9.352203 11.781189 12.255330 11.749452 12.726755 11 C 6.837217 6.570869 4.512617 4.002273 3.132727 12 C 6.900974 6.794811 3.014531 4.231890 3.728310 13 C 4.671562 6.140023 2.758007 2.414681 2.476543 14 C 3.356423 4.910985 2.959442 1.379105 1.913847 15 C 3.719590 3.692246 2.415688 2.485938 2.958882 16 C 3.617357 2.337399 3.602744 2.807238 3.190431 17 C 4.738705 1.344633 3.988855 4.125597 4.397083 18 C 5.668549 2.402002 3.558839 5.043934 5.341884 19 C 5.854838 3.583084 2.339857 4.857131 5.126134 20 C 5.130051 4.058371 1.353608 3.791087 4.065930 21 C 2.869507 4.873794 3.238644 2.400725 3.214755 22 C 1.743808 5.045897 4.663676 2.908989 3.875529 23 C 1.714979 6.074146 7.059236 4.514501 5.441477 24 C 2.543202 6.206852 6.650787 4.946316 5.920659 25 C 3.989234 7.223717 7.697060 6.400943 7.377663 26 C 4.705739 8.068794 9.030532 7.372723 8.335943 27 C 6.079597 9.154817 10.070338 8.703361 9.673052 28 C 6.767562 9.480367 9.959114 9.170652 10.148272 29 C 6.299400 8.779719 8.773744 8.418608 9.386707 30 C 4.984026 7.641690 7.564665 7.034943 8.002510 31 C 8.197106 10.736989 11.213686 10.596726 11.574215 32 H 7.352317 6.863061 5.486970 4.584113 3.633213 33 H 7.406526 7.253142 2.737289 4.923388 4.573319 34 H 3.017617 2.587245 4.482192 2.439953 2.839552 35 H 6.318137 2.661427 4.490232 6.026277 6.368979 36 H 3.733878 5.619298 3.029666 3.327213 4.060541 37 H 2.444696 6.689262 8.096385 5.282413 6.154278 38 H 4.431560 8.051945 9.369318 7.234315 8.165387 39 H 6.775511 9.896181 11.083058 9.497804 10.454975 40 H 7.123146 9.273265 8.914140 9.030778 9.980976 41 H 4.918500 7.250467 6.643342 6.581229 7.521413 42 H 5.267639 6.497661 2.224018 3.351869 3.512603 43 H 4.666456 6.967228 3.798651 2.601368 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630653 6.149579 0.000000 10 N 15.699053 14.237244 13.664948 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831072 15.431973 12 C 1.321287 2.197956 1.339590 7.200968 14.602778 13 C 3.608953 2.433214 1.453653 4.892113 12.323430 14 C 4.483231 2.890402 2.442541 3.774917 11.368313 15 C 4.964859 3.796138 3.315165 3.604469 10.972157 16 C 5.587588 4.290219 4.232041 4.024924 11.129190 17 C 6.169076 5.236761 5.156551 4.838991 11.391668 18 C 6.433196 5.900223 5.522800 5.126488 11.274909 19 C 5.689322 5.400406 4.755114 5.072921 11.463838 20 C 4.802996 4.316384 3.554091 4.522586 11.463606 21 C 5.793169 4.353399 3.768894 2.409280 9.945547 22 C 7.090782 5.402239 5.044703 1.299100 8.870261 23 C 9.187285 7.247347 7.169100 2.303191 7.766230 24 C 9.310191 7.570327 7.251750 1.377650 6.860313 25 C 10.641277 8.983529 8.579139 2.458612 5.385868 26 C 11.817435 10.044891 9.751984 3.743086 4.826393 27 C 13.052379 11.344925 10.983765 4.878459 3.505831 28 C 13.233062 11.694407 11.182778 5.072181 2.591208 29 C 12.202729 10.805759 10.184509 4.219928 3.506298 30 C 10.875599 9.433802 8.845823 2.835775 4.827477 31 C 14.592098 13.098986 12.550689 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589356 16.196475 33 H 2.149166 3.226977 2.128962 7.345822 14.520970 34 H 5.902432 4.280978 4.497670 4.102331 11.204178 35 H 7.465470 6.981768 6.606088 5.585121 11.054957 36 H 6.046766 4.896587 4.044463 2.566617 9.704398 37 H 10.040466 8.017294 8.055456 3.346257 7.734448 38 H 11.857317 9.960622 9.809586 4.102905 5.626911 39 H 13.960283 12.182544 11.890592 5.843231 3.488283 40 H 12.521952 11.278976 10.552425 4.848529 3.489132 41 H 10.100830 8.806582 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954216 12.123236 43 H 4.151317 2.778063 2.083235 5.078751 12.379442 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611999 1.516216 0.000000 15 C 4.720766 4.144351 2.695856 1.567881 0.000000 16 C 5.116658 5.057508 3.898220 2.589666 1.478454 17 C 5.835206 5.739923 4.984263 3.819894 2.449583 18 C 6.398219 5.872326 5.301034 4.368240 2.816614 19 C 5.875112 4.962066 4.502877 3.884359 2.437481 20 C 4.942813 3.921977 3.175982 2.672387 1.468808 21 C 5.500437 4.800248 2.594265 1.467413 1.580338 22 C 6.623086 6.177084 3.871058 2.617146 2.687385 23 C 8.502895 8.397766 6.064527 4.789424 4.902342 24 C 8.808824 8.382866 6.024520 4.833311 4.740919 25 C 10.211248 9.655281 7.301229 6.185123 5.972886 26 C 11.292289 10.882476 8.499196 7.339268 7.181664 27 C 12.584963 12.072772 9.697081 8.585152 8.355247 28 C 12.903031 12.175738 9.859079 8.844173 8.507858 29 C 11.977704 11.100378 8.854951 7.920834 7.522806 30 C 10.613767 9.797332 7.528333 6.552860 6.197628 31 C 14.299506 13.511055 11.215518 10.236607 9.863269 32 H 1.080588 3.137168 4.464567 4.892169 5.500697 33 H 3.150937 1.079889 2.879962 4.054621 4.431533 34 H 5.195539 5.483787 4.174835 2.766744 2.218539 35 H 7.454267 6.919482 6.345262 5.377747 3.813566 36 H 5.973416 4.902872 2.750881 2.174989 2.208852 37 H 9.268137 9.315259 7.001986 5.728585 5.882036 38 H 11.217630 11.003699 8.618397 7.404167 7.350361 39 H 13.432663 13.014000 10.621100 9.482154 9.287530 40 H 12.408055 11.373861 9.223618 8.393294 7.924380 41 H 9.942571 8.981506 6.797459 5.919166 5.502533 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117073 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639016 3.742882 4.083293 3.661884 2.647707 22 C 3.118586 4.179313 4.711222 4.633631 3.880060 23 C 4.785110 5.670369 6.419445 6.697103 6.157761 24 C 4.862197 5.630174 6.080315 6.236527 5.774584 25 C 6.107526 6.701748 6.966317 7.141207 6.828501 26 C 7.155388 7.721733 8.096264 8.395814 8.118514 27 C 8.360387 8.825468 9.067466 9.361606 9.174859 28 C 8.658418 9.038565 9.058656 9.245225 9.130789 29 C 7.822716 8.191465 8.070128 8.127938 8.011554 30 C 6.521255 6.991045 6.966220 7.000474 6.782516 31 C 10.017916 10.326381 10.263145 10.451544 10.406382 32 H 5.664170 6.313792 7.002096 6.630684 5.799001 33 H 5.513603 6.103220 5.986548 4.899313 3.914160 34 H 1.081342 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324116 36 H 3.477873 4.397046 4.403369 3.725539 2.718672 37 H 5.620886 6.455969 7.292196 7.671041 7.171173 38 H 7.190562 7.817548 8.373599 8.754062 8.426600 39 H 9.207566 9.664879 9.977595 10.339016 10.161659 40 H 8.326721 8.617358 8.319362 8.282156 8.232190 41 H 5.995522 6.454668 6.286926 6.171678 5.937276 42 H 4.304575 5.236327 5.258080 4.251395 2.951242 43 H 4.680612 5.870450 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588321 2.539050 1.474583 0.000000 26 C 6.102820 4.727193 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331666 7.342576 9.050862 9.478895 10.911787 33 H 5.010794 6.458564 8.787055 8.609345 9.786119 34 H 2.952535 3.073445 4.322296 4.697502 6.032311 35 H 4.929620 5.373516 6.847101 6.424937 7.131696 36 H 1.084757 2.125537 4.475279 3.907783 4.939644 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932019 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148526 6.475283 6.207018 7.351360 43 H 3.057994 4.073602 6.035683 6.087494 7.361208 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926238 13.247799 13.643867 12.776490 11.402050 33 H 11.074168 12.194516 12.175147 11.023469 9.775729 34 H 6.937824 8.214818 8.683330 7.987300 6.667097 35 H 8.197088 9.055502 8.979511 8.023082 7.045153 36 H 6.270527 7.329561 7.304640 6.205457 4.916320 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631792 9.740111 9.747484 8.640705 7.374717 43 H 8.487212 9.693023 9.916866 8.980081 7.666265 31 32 33 34 35 31 C 0.000000 32 H 15.054560 0.000000 33 H 13.461943 4.166375 0.000000 34 H 10.073647 5.610188 6.085547 0.000000 35 H 10.098351 8.024375 6.979222 4.187780 0.000000 36 H 8.618707 6.901071 4.882463 3.961577 5.184226 37 H 6.628427 9.736954 9.759681 5.032455 7.664691 38 H 4.579120 11.772936 11.295725 6.813377 8.525186 39 H 2.673590 14.052635 13.176766 8.982393 9.940614 40 H 2.673766 13.255378 11.196537 8.610513 8.216806 41 H 4.593569 10.783066 8.885522 6.287969 6.415696 42 H 11.050003 5.198643 2.576484 4.789561 6.248637 43 H 11.272275 4.796763 3.545949 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633891 2.243083 0.000000 39 H 8.333133 4.693645 2.450829 0.000000 40 H 6.514075 6.336645 4.950902 4.297927 0.000000 41 H 4.097626 4.789922 4.289912 4.949499 2.475389 42 H 2.495335 7.476807 8.882124 10.717016 8.887230 43 H 3.194336 6.906353 8.550943 10.577547 9.394327 41 42 43 41 H 0.000000 42 H 6.536280 0.000000 43 H 7.010023 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201941 0.0637635 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3965059073 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000052 0.000025 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2465 2408. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001018 -0.000000065 -0.000000409 2 9 0.000000620 0.000001912 -0.000000430 3 9 0.000000991 -0.000000200 0.000000820 4 8 -0.000000484 -0.000000029 -0.000000255 5 1 -0.000000430 0.000000003 -0.000000196 6 7 0.000000728 -0.000000033 0.000000265 7 7 0.000000223 -0.000000011 0.000000111 8 7 0.000000360 -0.000000294 0.000000219 9 7 -0.000000489 -0.000000272 0.000000106 10 7 -0.000000685 -0.000000685 -0.000000490 11 6 0.000000207 -0.000000079 0.000000188 12 6 0.000001056 -0.000000648 0.000000983 13 6 0.000000292 -0.000000673 0.000000419 14 6 0.000000036 -0.000000266 -0.000000020 15 6 0.000000758 0.000000699 -0.000000083 16 6 0.000000632 0.000000763 -0.000000038 17 6 0.000000235 0.000001413 -0.000000284 18 6 0.000001377 0.000001171 0.000000080 19 6 0.000002007 0.000000788 0.000000404 20 6 0.000001105 0.000000388 0.000000218 21 6 0.000000113 -0.000000281 0.000000155 22 6 -0.000000122 -0.000000088 -0.000000045 23 6 -0.000001008 0.000000170 -0.000000455 24 6 -0.000000773 -0.000000137 -0.000000366 25 6 -0.000000682 -0.000000232 -0.000000219 26 6 -0.000001069 -0.000000074 -0.000000627 27 6 -0.000001206 -0.000000275 -0.000000529 28 6 -0.000000769 -0.000000428 -0.000000174 29 6 -0.000000155 -0.000000403 0.000000021 30 6 -0.000000235 -0.000000599 0.000000007 31 6 -0.000000657 -0.000000274 0.000000384 32 1 0.000000157 0.000000359 -0.000000086 33 1 0.000001212 -0.000000649 0.000000812 34 1 -0.000000151 0.000000864 -0.000000400 35 1 0.000001432 0.000001666 0.000000173 36 1 0.000000370 -0.000000551 0.000000393 37 1 -0.000001589 0.000000166 -0.000000860 38 1 -0.000001574 0.000000036 -0.000000717 39 1 -0.000001576 -0.000000126 -0.000000665 40 1 0.000000131 -0.000000628 0.000000327 41 1 0.000000127 -0.000000477 0.000000290 42 1 0.000000579 -0.000000896 0.000000608 43 1 -0.000000074 -0.000001026 0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 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 0.000000613 RMS 0.000000143 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 88 DE= -1.59D-10 DEPred=-1.93D-11 R= 8.26D+00 Trust test= 8.26D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00173 0.00193 0.00356 0.00967 Eigenvalues --- 0.01221 0.01491 0.01536 0.01549 0.01824 Eigenvalues --- 0.01858 0.01919 0.01991 0.02052 0.02106 Eigenvalues --- 0.02125 0.02166 0.02171 0.02188 0.02210 Eigenvalues --- 0.02228 0.02235 0.02240 0.02270 0.02390 Eigenvalues --- 0.02454 0.02537 0.02592 0.02636 0.02799 Eigenvalues --- 0.03219 0.03703 0.04284 0.05318 0.05645 Eigenvalues --- 0.05710 0.05917 0.06639 0.06806 0.07553 Eigenvalues --- 0.07992 0.08558 0.09155 0.10297 0.12607 Eigenvalues --- 0.13003 0.14550 0.15821 0.15915 0.15944 Eigenvalues --- 0.15996 0.16002 0.16014 0.16023 0.16117 Eigenvalues --- 0.16801 0.17697 0.20007 0.20628 0.21171 Eigenvalues --- 0.22032 0.22682 0.22903 0.23158 0.23958 Eigenvalues --- 0.24284 0.24318 0.24392 0.24755 0.25012 Eigenvalues --- 0.25256 0.25851 0.26015 0.27190 0.28370 Eigenvalues --- 0.29234 0.30032 0.30852 0.31975 0.32404 Eigenvalues --- 0.33350 0.34260 0.34429 0.35030 0.35064 Eigenvalues --- 0.35294 0.35348 0.35402 0.35463 0.35477 Eigenvalues --- 0.35551 0.35655 0.35733 0.35844 0.35957 Eigenvalues --- 0.36061 0.36292 0.36932 0.40659 0.42434 Eigenvalues --- 0.42759 0.43877 0.44135 0.46061 0.46460 Eigenvalues --- 0.46927 0.47972 0.48451 0.49281 0.50043 Eigenvalues --- 0.51185 0.51634 0.52536 0.52882 0.53536 Eigenvalues --- 0.55041 0.56485 0.57186 0.59273 0.61133 Eigenvalues --- 0.65069 0.68132 1.36223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.09755908D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27970 0.72030 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54022 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03179 -0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94074 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00001 0.00000 -0.87104 D21 -3.02768 0.00000 -0.00000 0.00001 0.00000 -3.02767 D22 1.18540 0.00000 -0.00000 0.00001 0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 -0.00000 0.00001 0.00001 0.09528 D25 -1.97484 -0.00000 -0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55101 0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85305 -0.00000 0.00000 -0.00000 0.00000 -2.85304 D48 0.30298 -0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25773 -0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89830 0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 -0.00000 0.00000 2.32127 D52 -0.80589 0.00000 0.00001 -0.00000 0.00000 -0.80588 D53 0.03129 -0.00000 -0.00001 0.00000 -0.00001 0.03128 D54 3.04262 0.00000 -0.00000 0.00000 -0.00000 3.04262 D55 -2.52023 -0.00000 -0.00001 0.00000 -0.00001 -2.52024 D56 0.49110 0.00000 -0.00000 0.00000 -0.00000 0.49110 D57 1.19206 0.00000 -0.00001 0.00000 -0.00001 1.19205 D58 -2.07980 0.00000 -0.00000 0.00000 -0.00000 -2.07980 D59 -0.21469 0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76663 0.00000 0.00001 -0.00000 0.00000 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09145 0.00000 0.00003 0.00000 0.00003 -0.09142 D76 3.02306 0.00000 0.00003 0.00000 0.00003 3.02309 D77 1.24747 0.00000 0.00003 0.00000 0.00003 1.24749 D78 -1.92121 0.00000 0.00003 0.00000 0.00003 -1.92118 D79 -2.68801 0.00000 0.00002 0.00000 0.00002 -2.68799 D80 0.42650 0.00000 0.00003 0.00000 0.00003 0.42652 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00001 0.00000 -0.00001 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14154 -0.00000 -0.00001 0.00000 -0.00001 -3.14155 D86 0.00004 -0.00000 -0.00001 0.00000 -0.00001 0.00003 D87 -0.00063 -0.00000 -0.00001 0.00000 -0.00001 -0.00064 D88 3.14094 0.00000 -0.00001 0.00000 -0.00001 3.14094 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.137015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732437 5.276442 7.318763 2 9 0 -1.124403 7.878700 3.771749 3 9 0 3.833930 9.718399 3.960062 4 8 0 3.139074 5.677523 4.877584 5 1 0 3.376413 5.429725 3.957979 6 7 0 5.319172 7.406059 0.969670 7 7 0 4.495498 6.001709 2.519273 8 7 0 4.997233 7.112998 3.110251 9 7 0 2.016835 7.547589 8.471755 10 7 0 -0.447670 9.373952 15.437953 11 6 0 4.708891 6.227692 1.237367 12 6 0 5.478526 7.936201 2.169402 13 6 0 4.933967 7.260247 4.555043 14 6 0 3.530273 6.987455 5.059166 15 6 0 2.380729 8.044585 4.920321 16 6 0 1.044453 7.520395 4.566176 17 6 0 0.090678 8.348031 4.105433 18 6 0 0.283306 9.778588 4.194121 19 6 0 1.558794 10.217520 4.182694 20 6 0 2.589539 9.395963 4.384066 21 6 0 3.039318 7.615322 6.291256 22 6 0 2.290192 6.928050 7.363103 23 6 0 1.089553 5.482294 8.895303 24 6 0 1.332986 6.743730 9.357238 25 6 0 0.942549 7.293529 10.668602 26 6 0 0.246938 6.522298 11.606549 27 6 0 -0.112747 7.051934 12.832783 28 6 0 0.221316 8.374061 13.142951 29 6 0 0.915957 9.154769 12.215127 30 6 0 1.270516 8.614382 10.990996 31 6 0 -0.148926 8.927353 14.412694 32 1 0 4.414262 5.518372 0.477282 33 1 0 5.925179 8.892199 2.399026 34 1 0 0.837591 6.466770 4.694176 35 1 0 -0.579346 10.398790 4.431485 36 1 0 3.646320 8.420489 6.691196 37 1 0 0.579825 4.667495 9.386903 38 1 0 -0.019762 5.495980 11.383283 39 1 0 -0.651413 6.446388 13.552223 40 1 0 1.174698 10.179397 12.455801 41 1 0 1.808522 9.212747 10.266873 42 1 0 5.278483 8.256959 4.810774 43 1 0 5.595313 6.522918 5.016550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952153 5.291977 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127330 4.313010 0.981533 0.000000 6 N 7.596770 7.042350 4.061441 4.797130 4.075561 7 N 5.585304 6.055996 4.040709 2.739820 1.910339 8 N 5.634128 6.204701 2.977174 2.938845 2.485782 9 N 2.562885 5.662779 5.326314 4.204120 5.167975 10 N 9.352203 11.781088 12.255314 11.749455 12.726757 11 C 6.837217 6.570863 4.512611 4.002274 3.132728 12 C 6.900972 6.794814 3.014530 4.231892 3.728312 13 C 4.671554 6.140023 2.758006 2.414681 2.476544 14 C 3.356420 4.910985 2.959441 1.379105 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958882 16 C 3.617372 2.337399 3.602745 2.807238 3.190430 17 C 4.738725 1.344633 3.988857 4.125596 4.397080 18 C 5.668570 2.402002 3.558839 5.043933 5.341880 19 C 5.854855 3.583086 2.339856 4.857131 5.126131 20 C 5.130061 4.058372 1.353608 3.791087 4.065928 21 C 2.869507 4.873793 3.238643 2.400725 3.214755 22 C 1.743808 5.045891 4.663674 2.908989 3.875528 23 C 1.714979 6.074139 7.059235 4.514500 5.441476 24 C 2.543202 6.206819 6.650781 4.946317 5.920659 25 C 3.989234 7.223662 7.697050 6.400944 7.377664 26 C 4.705738 8.068735 9.030522 7.372724 8.335943 27 C 6.079597 9.154743 10.070326 8.703363 9.673052 28 C 6.767562 9.480283 9.959100 9.170655 10.148273 29 C 6.299400 8.779638 8.773730 8.418611 9.386708 30 C 4.984026 7.641622 7.564653 7.034945 8.002511 31 C 8.197106 10.736896 11.213671 10.596729 11.574216 32 H 7.352318 6.863051 5.486964 4.584113 3.633214 33 H 7.406524 7.253148 2.737291 4.923390 4.573322 34 H 3.017629 2.587245 4.482193 2.439953 2.839554 35 H 6.318162 2.661427 4.490231 6.026277 6.368976 36 H 3.733874 5.619297 3.029664 3.327213 4.060541 37 H 2.444696 6.689259 8.096384 5.282412 6.154276 38 H 4.431560 8.051896 9.369310 7.234316 8.165386 39 H 6.775511 9.896106 11.083046 9.497805 10.454975 40 H 7.123146 9.273178 8.914125 9.030782 9.980978 41 H 4.918500 7.250404 6.643330 6.581232 7.521415 42 H 5.267631 6.497662 2.224017 3.351869 3.512604 43 H 4.666444 6.967228 3.798650 2.601368 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630653 6.149582 0.000000 10 N 15.699053 14.237248 13.664959 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431971 12 C 1.321287 2.197956 1.339590 7.200970 14.602786 13 C 3.608953 2.433214 1.453653 4.892122 12.323453 14 C 4.483231 2.890400 2.442540 3.774918 11.368316 15 C 4.964857 3.796132 3.315162 3.604457 10.972130 16 C 5.587588 4.290213 4.232039 4.024899 11.129135 17 C 6.169074 5.236752 5.156547 4.838962 11.391590 18 C 6.433189 5.900211 5.522794 5.126464 11.274831 19 C 5.689313 5.400395 4.755108 5.072906 11.463784 20 C 4.802990 4.316375 3.554086 4.522574 11.463574 21 C 5.793168 4.353397 3.768893 2.409281 9.945548 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247345 7.169099 2.303191 7.766230 24 C 9.310191 7.570327 7.251753 1.377650 6.860313 25 C 10.641277 8.983530 8.579145 2.458612 5.385868 26 C 11.817435 10.044892 9.751990 3.743086 4.826393 27 C 13.052379 11.344928 10.983772 4.878459 3.505831 28 C 13.233062 11.694410 11.182787 5.072181 2.591208 29 C 12.202728 10.805762 10.184518 4.219928 3.506298 30 C 10.875598 9.433805 8.845831 2.835775 4.827477 31 C 14.592098 13.098990 12.550699 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345826 14.520982 34 H 5.902438 4.280977 4.497672 4.102303 11.204122 35 H 7.465462 6.981756 6.606083 5.585095 11.054862 36 H 6.046765 4.896585 4.044461 2.566625 9.704411 37 H 10.040466 8.017292 8.055455 3.346257 7.734448 38 H 11.857316 9.960623 9.809590 4.102905 5.626911 39 H 13.960283 12.182546 11.890600 5.843231 3.488282 40 H 12.521952 11.278980 10.552435 4.848529 3.489133 41 H 10.100830 8.806584 8.111354 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123260 43 H 4.151316 2.778065 2.083235 5.078769 12.379486 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720761 4.144351 2.695856 1.567882 0.000000 16 C 5.116655 5.057511 3.898219 2.589665 1.478454 17 C 5.835198 5.739924 4.984262 3.819894 2.449583 18 C 6.398207 5.872323 5.301033 4.368240 2.816614 19 C 5.875099 4.962062 4.502877 3.884360 2.437482 20 C 4.942804 3.921975 3.175982 2.672387 1.468807 21 C 5.500435 4.800248 2.594264 1.467412 1.580338 22 C 6.623084 6.177084 3.871059 2.617146 2.687383 23 C 8.502894 8.397767 6.064527 4.789423 4.902341 24 C 8.808822 8.382868 6.024528 4.833311 4.740910 25 C 10.211246 9.655284 7.301242 6.185125 5.972871 26 C 11.292287 10.882480 8.499208 7.339270 7.181648 27 C 12.584961 12.072777 9.697097 8.585154 8.355228 28 C 12.903029 12.175744 9.859098 8.844176 8.507835 29 C 11.977702 11.100384 8.854970 7.920838 7.522783 30 C 10.613765 9.797337 7.528350 6.552862 6.197608 31 C 14.299504 13.511062 11.215540 10.236611 9.863244 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054623 4.431535 34 H 5.195541 5.483793 4.174836 2.766743 2.218539 35 H 7.454254 6.919478 6.345261 5.377747 3.813566 36 H 5.973414 4.902871 2.750881 2.174989 2.208851 37 H 9.268136 9.315258 7.001985 5.728584 5.882036 38 H 11.217628 11.003702 8.618407 7.404168 7.350349 39 H 13.432661 13.014005 10.621115 9.482156 9.287511 40 H 12.408053 11.373868 9.223639 8.393297 7.924355 41 H 9.942569 8.981511 6.797475 5.919169 5.502513 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180764 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661887 2.647708 22 C 3.118579 4.179308 4.711221 4.633632 3.880060 23 C 4.785105 5.670366 6.419446 6.697106 6.157761 24 C 4.862174 5.630148 6.080294 6.236514 5.774574 25 C 6.107492 6.701704 6.966278 7.141182 6.828484 26 C 7.155353 7.721687 8.096223 8.395787 8.118496 27 C 8.360345 8.825411 9.067413 9.361571 9.174837 28 C 8.658370 9.038499 9.058593 9.245182 9.130763 29 C 7.822668 8.191400 8.070064 8.127893 8.011527 30 C 6.521214 6.990990 6.966167 7.000438 6.782494 31 C 10.017864 10.326308 10.263073 10.451494 10.406352 32 H 5.664164 6.313781 7.002080 6.630669 5.798991 33 H 5.513607 6.103225 5.986550 4.899313 3.914161 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403371 3.725542 2.718674 37 H 5.620884 6.455969 7.292200 7.671046 7.171175 38 H 7.190533 7.817512 8.373568 8.754042 8.426587 39 H 9.207524 9.664822 9.977542 10.338981 10.161637 40 H 8.326671 8.617288 8.319291 8.282106 8.232160 41 H 5.995482 6.454616 6.286874 6.171642 5.937254 42 H 4.304575 5.236328 5.258080 4.251396 2.951243 43 H 4.680612 5.870450 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010795 6.458566 8.787056 8.609348 9.786125 34 H 2.952531 3.073434 4.322285 4.697475 6.032273 35 H 4.929622 5.373515 6.847104 6.424915 7.131651 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207025 7.351373 43 H 3.057995 4.073606 6.035685 6.087509 7.361233 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643860 12.776483 11.402044 33 H 11.074174 12.194524 12.175157 11.023479 9.775737 34 H 6.937784 8.214772 8.683280 7.987251 6.667054 35 H 8.197041 9.055439 8.979434 8.023005 7.045090 36 H 6.270535 7.329571 7.304652 6.205470 4.916332 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631805 9.740127 9.747504 8.640726 7.374734 43 H 8.487237 9.693054 9.916903 8.980118 7.666297 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073593 5.610189 6.085554 0.000000 35 H 10.098263 8.024358 6.979223 4.187780 0.000000 36 H 8.618720 6.901069 4.882462 3.961573 5.184228 37 H 6.628427 9.736953 9.759681 5.032448 7.664698 38 H 4.579120 11.772932 11.295730 6.813343 8.525150 39 H 2.673591 14.052629 13.176774 8.982347 9.940551 40 H 2.673766 13.255371 11.196548 8.610463 8.216718 41 H 4.593569 10.783060 8.885530 6.287929 6.415635 42 H 11.050026 5.198643 2.576484 4.789561 6.248637 43 H 11.272316 4.796765 3.545947 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243083 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514088 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882134 10.717032 8.887253 43 H 3.194338 6.906353 8.550963 10.577578 9.394368 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010055 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201958 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975756467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000038 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2605 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1155 225. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001026 0.000000081 -0.000000521 2 9 0.000000557 0.000001899 -0.000000489 3 9 0.000001431 -0.000000081 0.000000647 4 8 -0.000000460 0.000000036 -0.000000179 5 1 -0.000000385 0.000000044 -0.000000244 6 7 0.000000870 -0.000000131 0.000000468 7 7 0.000000076 -0.000000161 0.000000055 8 7 0.000000419 -0.000000384 0.000000360 9 7 -0.000000256 -0.000000286 0.000000017 10 7 -0.000000610 -0.000000604 -0.000000164 11 6 0.000000341 0.000000017 0.000000156 12 6 0.000000911 -0.000000413 0.000000609 13 6 0.000000206 -0.000000678 0.000000419 14 6 0.000000076 -0.000000180 0.000000058 15 6 0.000000452 0.000000181 0.000000159 16 6 0.000000370 0.000000870 -0.000000171 17 6 0.000000863 0.000001427 -0.000000181 18 6 0.000001316 0.000001283 0.000000119 19 6 0.000001379 0.000000782 0.000000377 20 6 0.000001099 0.000000291 0.000000459 21 6 0.000000098 -0.000000250 0.000000104 22 6 -0.000000320 -0.000000106 -0.000000097 23 6 -0.000001175 0.000000071 -0.000000555 24 6 -0.000000721 -0.000000085 -0.000000309 25 6 -0.000000726 -0.000000229 -0.000000251 26 6 -0.000001171 -0.000000105 -0.000000528 27 6 -0.000001170 -0.000000255 -0.000000494 28 6 -0.000000674 -0.000000404 -0.000000184 29 6 -0.000000187 -0.000000481 0.000000060 30 6 -0.000000241 -0.000000436 0.000000043 31 6 -0.000000707 -0.000000411 0.000000040 32 1 0.000000206 0.000000312 -0.000000034 33 1 0.000001234 -0.000000665 0.000000840 34 1 -0.000000093 0.000000997 -0.000000431 35 1 0.000001557 0.000001568 0.000000091 36 1 0.000000376 -0.000000550 0.000000394 37 1 -0.000001585 0.000000163 -0.000000812 38 1 -0.000001567 0.000000039 -0.000000740 39 1 -0.000001529 -0.000000125 -0.000000655 40 1 0.000000162 -0.000000647 0.000000341 41 1 0.000000113 -0.000000491 0.000000257 42 1 0.000000603 -0.000000870 0.000000620 43 1 -0.000000112 -0.000001033 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 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 0.000000107 RMS 0.000000023 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 89 DE= 1.11D-10 DEPred=-6.14D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00046 0.00182 0.00260 0.00354 0.00917 Eigenvalues --- 0.01207 0.01508 0.01541 0.01546 0.01826 Eigenvalues --- 0.01858 0.01944 0.01972 0.02036 0.02106 Eigenvalues --- 0.02123 0.02142 0.02170 0.02178 0.02210 Eigenvalues --- 0.02227 0.02235 0.02240 0.02251 0.02393 Eigenvalues --- 0.02451 0.02536 0.02592 0.02636 0.02818 Eigenvalues --- 0.02911 0.03683 0.04209 0.05333 0.05683 Eigenvalues --- 0.05727 0.05880 0.06641 0.06766 0.07555 Eigenvalues --- 0.08011 0.08538 0.09163 0.10394 0.12580 Eigenvalues --- 0.13036 0.14419 0.15818 0.15920 0.15941 Eigenvalues --- 0.15992 0.16002 0.16008 0.16018 0.16115 Eigenvalues --- 0.16805 0.17629 0.19981 0.20619 0.21211 Eigenvalues --- 0.22033 0.22609 0.22924 0.23098 0.23998 Eigenvalues --- 0.24249 0.24335 0.24390 0.24599 0.25010 Eigenvalues --- 0.25240 0.25842 0.26049 0.27205 0.28379 Eigenvalues --- 0.29334 0.30062 0.30834 0.31882 0.32478 Eigenvalues --- 0.33373 0.34302 0.34421 0.35039 0.35062 Eigenvalues --- 0.35288 0.35349 0.35399 0.35467 0.35477 Eigenvalues --- 0.35547 0.35660 0.35732 0.35856 0.35951 Eigenvalues --- 0.36063 0.36287 0.36944 0.40662 0.42390 Eigenvalues --- 0.42762 0.43747 0.44196 0.46057 0.46438 Eigenvalues --- 0.46925 0.47939 0.48467 0.49280 0.49989 Eigenvalues --- 0.51173 0.51533 0.52525 0.52750 0.53452 Eigenvalues --- 0.54763 0.56417 0.57069 0.59199 0.61104 Eigenvalues --- 0.65055 0.68046 1.35455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.68354689D-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: 0.91790 0.08210 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81323 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 -0.00000 -0.00000 -0.00001 -0.00001 2.25190 D24 0.09528 -0.00000 -0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21469 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76663 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00000 -0.00000 -0.00001 -0.09143 D76 3.02309 -0.00000 -0.00000 -0.00000 -0.00000 3.02309 D77 1.24749 -0.00000 -0.00000 -0.00000 -0.00000 1.24749 D78 -1.92118 -0.00000 -0.00000 -0.00000 -0.00000 -1.92118 D79 -2.68799 -0.00000 -0.00000 -0.00000 -0.00001 -2.68799 D80 0.42652 -0.00000 -0.00000 -0.00000 -0.00000 0.42652 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D86 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 D87 -0.00064 -0.00000 0.00000 -0.00002 -0.00002 -0.00066 D88 3.14094 -0.00000 0.00000 -0.00002 -0.00002 3.14092 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.203372D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732434 5.276443 7.318762 2 9 0 -1.124403 7.878686 3.771741 3 9 0 3.833924 9.718403 3.960066 4 8 0 3.139078 5.677524 4.877585 5 1 0 3.376422 5.429724 3.957982 6 7 0 5.319167 7.406063 0.969671 7 7 0 4.495511 6.001707 2.519277 8 7 0 4.997235 7.113002 3.110253 9 7 0 2.016835 7.547589 8.471755 10 7 0 -0.447659 9.373951 15.437957 11 6 0 4.708899 6.227690 1.237370 12 6 0 5.478517 7.936209 2.169401 13 6 0 4.933967 7.260253 4.555044 14 6 0 3.530274 6.987457 5.059167 15 6 0 2.380726 8.044583 4.920320 16 6 0 1.044453 7.520389 4.566173 17 6 0 0.090676 8.348021 4.105427 18 6 0 0.283299 9.778579 4.194113 19 6 0 1.558785 10.217516 4.182690 20 6 0 2.589532 9.395963 4.384065 21 6 0 3.039316 7.615323 6.291255 22 6 0 2.290191 6.928051 7.363103 23 6 0 1.089550 5.482295 8.895302 24 6 0 1.332985 6.743731 9.357238 25 6 0 0.942550 7.293530 10.668603 26 6 0 0.246918 6.522306 11.606540 27 6 0 -0.112765 7.051942 12.832775 28 6 0 0.221322 8.374060 13.142953 29 6 0 0.915983 9.154762 12.215138 30 6 0 1.270539 8.614375 10.991007 31 6 0 -0.148918 8.927353 14.412697 32 1 0 4.414277 5.518366 0.477287 33 1 0 5.925160 8.892212 2.399023 34 1 0 0.837594 6.466764 4.694174 35 1 0 -0.579356 10.398778 4.431474 36 1 0 3.646315 8.420492 6.691196 37 1 0 0.579822 4.667496 9.386903 38 1 0 -0.019802 5.495995 11.383266 39 1 0 -0.651447 6.446403 13.552209 40 1 0 1.174741 10.179383 12.455820 41 1 0 1.808560 9.212734 10.266890 42 1 0 5.278480 8.256967 4.810774 43 1 0 5.595316 6.522927 5.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245430 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845849 4.923949 4.201590 0.000000 5 H 3.744467 5.127331 4.313014 0.981533 0.000000 6 N 7.596768 7.042341 4.061444 4.797127 4.075559 7 N 5.585307 6.056001 4.040718 2.739821 1.910340 8 N 5.634130 6.204699 2.977178 2.938845 2.485781 9 N 2.562885 5.662785 5.326311 4.204121 5.167976 10 N 9.352203 11.781103 12.255308 11.749456 12.726757 11 C 6.837217 6.570863 4.512619 4.002273 3.132727 12 C 6.900971 6.794803 3.014529 4.231889 3.728309 13 C 4.671557 6.140022 2.758006 2.414682 2.476543 14 C 3.356422 4.910984 2.959441 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958884 16 C 3.617369 2.337399 3.602746 2.807237 3.190432 17 C 4.738721 1.344633 3.988857 4.125595 4.397082 18 C 5.668566 2.402002 3.558839 5.043932 5.341882 19 C 5.854853 3.583086 2.339857 4.857132 5.126134 20 C 5.130059 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238640 2.400725 3.214755 22 C 1.743808 5.045893 4.663672 2.908990 3.875529 23 C 1.714979 6.074138 7.059232 4.514502 5.441478 24 C 2.543202 6.206823 6.650778 4.946318 5.920660 25 C 3.989234 7.223669 7.697046 6.400945 7.377665 26 C 4.705739 8.068727 9.030516 7.372726 8.335945 27 C 6.079597 9.154740 10.070320 8.703365 9.673054 28 C 6.767562 9.480295 9.959095 9.170655 10.148274 29 C 6.299400 8.779664 8.773727 8.418611 9.386708 30 C 4.984026 7.641648 7.564651 7.034945 8.002511 31 C 8.197106 10.736909 11.213666 10.596729 11.574217 32 H 7.352319 6.863054 5.486974 4.584113 3.633214 33 H 7.406522 7.253132 2.737283 4.923387 4.573319 34 H 3.017626 2.587245 4.482194 2.439952 2.839556 35 H 6.318158 2.661426 4.490231 6.026276 6.368978 36 H 3.733875 5.619299 3.029660 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282414 6.154278 38 H 4.431561 8.051874 9.369303 7.234318 8.165389 39 H 6.775511 9.896094 11.083039 9.497808 10.454977 40 H 7.123146 9.273214 8.914123 9.030780 9.980978 41 H 4.918499 7.250442 6.643330 6.581230 7.521415 42 H 5.267634 6.497661 2.224015 3.351869 3.512603 43 H 4.666449 6.967227 3.798649 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149582 0.000000 10 N 15.699050 14.237249 13.664957 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200967 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323450 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964854 3.796138 3.315163 3.604458 10.972132 16 C 5.587582 4.290219 4.232039 4.024903 11.129141 17 C 6.169066 5.236758 5.156546 4.838967 11.391601 18 C 6.433182 5.900217 5.522793 5.126469 11.274842 19 C 5.689308 5.400402 4.755109 5.072909 11.463789 20 C 4.802988 4.316383 3.554088 4.522574 11.463575 21 C 5.793166 4.353399 3.768893 2.409281 9.945548 22 C 7.090780 5.402240 5.044703 1.299100 8.870261 23 C 9.187283 7.247348 7.169101 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579144 2.458612 5.385868 26 C 11.817433 10.044895 9.751991 3.743085 4.826393 27 C 13.052376 11.344930 10.983773 4.878459 3.505831 28 C 13.233059 11.694411 11.182786 5.072180 2.591208 29 C 12.202725 10.805762 10.184514 4.219928 3.506298 30 C 10.875595 9.433805 8.845827 2.835774 4.827477 31 C 14.592095 13.098991 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196470 33 H 2.149166 3.226977 2.128962 7.345821 14.520974 34 H 5.902432 4.280982 4.497671 4.102306 11.204129 35 H 7.465454 6.981763 6.606082 5.585102 11.054877 36 H 6.046763 4.896587 4.044461 2.566624 9.704409 37 H 10.040465 8.017295 8.055456 3.346257 7.734448 38 H 11.857315 9.960628 9.809594 4.102905 5.626911 39 H 13.960281 12.182550 11.890602 5.843231 3.488283 40 H 12.521948 11.278979 10.552430 4.848529 3.489133 41 H 10.100827 8.806583 8.111349 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123257 43 H 4.151318 2.778062 2.083235 5.078767 12.379481 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720764 4.144346 2.695856 1.567882 0.000000 16 C 5.116656 5.057503 3.898219 2.589665 1.478453 17 C 5.835199 5.739914 4.984262 3.819894 2.449582 18 C 6.398209 5.872314 5.301033 4.368240 2.816614 19 C 5.875103 4.962055 4.502877 3.884361 2.437482 20 C 4.942809 3.921970 3.175983 2.672388 1.468807 21 C 5.500436 4.800245 2.594264 1.467412 1.580338 22 C 6.623085 6.177082 3.871059 2.617146 2.687383 23 C 8.502895 8.397765 6.064529 4.789424 4.902340 24 C 8.808823 8.382866 6.024528 4.833312 4.740910 25 C 10.211246 9.655281 7.301241 6.185125 5.972871 26 C 11.292288 10.882478 8.499211 7.339271 7.181644 27 C 12.584961 12.072775 9.697099 8.585155 8.355225 28 C 12.903029 12.175740 9.859096 8.844175 8.507837 29 C 11.977702 11.100379 8.854964 7.920836 7.522788 30 C 10.613765 9.797332 7.528344 6.552861 6.197614 31 C 14.299504 13.511058 11.215537 10.236610 9.863246 32 H 1.080588 3.137168 4.464567 4.892169 5.500695 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195541 5.483786 4.174835 2.766743 2.218538 35 H 7.454255 6.919469 6.345262 5.377748 3.813567 36 H 5.973414 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001987 5.728585 5.882035 38 H 11.217629 11.003702 8.618413 7.404170 7.350341 39 H 13.432662 13.014003 10.621119 9.482157 9.287506 40 H 12.408052 11.373862 9.223630 8.393295 7.924363 41 H 9.942569 8.981505 6.797465 5.919167 5.502523 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742882 4.083296 3.661888 2.647708 22 C 3.118580 4.179310 4.711223 4.633634 3.880059 23 C 4.785104 5.670365 6.419445 6.697105 6.157759 24 C 4.862176 5.630151 6.080297 6.236515 5.774573 25 C 6.107495 6.701710 6.966283 7.141184 6.828484 26 C 7.155348 7.721680 8.096216 8.395780 8.118490 27 C 8.360342 8.825408 9.067409 9.361566 9.174832 28 C 8.658375 9.038508 9.058601 9.245186 9.130763 29 C 7.822681 8.191421 8.070085 8.127907 8.011532 30 C 6.521227 6.991010 6.966188 7.000452 6.782499 31 C 10.017870 10.326318 10.263083 10.451499 10.406352 32 H 5.664168 6.313785 7.002085 6.630676 5.798997 33 H 5.513596 6.103209 5.986534 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403373 3.725544 2.718673 37 H 5.620882 6.455968 7.292199 7.671045 7.171173 38 H 7.190520 7.817493 8.373549 8.754028 8.426576 39 H 9.207517 9.664812 9.977530 10.338971 10.161629 40 H 8.326689 8.617317 8.319322 8.282127 8.232169 41 H 5.995504 6.454648 6.286909 6.171667 5.937265 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331665 7.342576 9.050862 9.478894 10.911784 33 H 5.010790 6.458561 8.787053 8.609344 9.786120 34 H 2.952531 3.073435 4.322284 4.697478 6.032277 35 H 4.929624 5.373518 6.847103 6.424919 7.131658 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482993 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207025 7.351371 43 H 3.057995 4.073607 6.035688 6.087509 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247795 13.643862 12.776486 11.402047 33 H 11.074171 12.194520 12.175150 11.023470 9.775729 34 H 6.937780 8.214770 8.683286 7.987264 6.667067 35 H 8.197033 9.055434 8.979446 8.023032 7.045117 36 H 6.270536 7.329571 7.304650 6.205465 4.916328 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631808 9.740129 9.747501 8.640719 7.374728 43 H 8.487243 9.693058 9.916899 8.980108 7.666286 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461947 4.166375 0.000000 34 H 10.073600 5.610192 6.085544 0.000000 35 H 10.098277 8.024363 6.979207 4.187780 0.000000 36 H 8.618718 6.901070 4.882458 3.961573 5.184232 37 H 6.628427 9.736955 9.759679 5.032447 7.664696 38 H 4.579120 11.772933 11.295729 6.813331 8.525128 39 H 2.673591 14.052630 13.176771 8.982341 9.940537 40 H 2.673766 13.255374 11.196537 8.610480 8.216759 41 H 4.593569 10.783063 8.885520 6.287948 6.415679 42 H 11.050023 5.198643 2.576485 4.789561 6.248638 43 H 11.272312 4.796763 3.545952 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514082 6.336646 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882140 10.717036 8.887243 43 H 3.194337 6.906356 8.550975 10.577586 9.394352 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010037 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974513775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1920 37. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1776. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2855 1783. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000950 0.000000164 -0.000000500 2 9 0.000000604 0.000001926 -0.000000466 3 9 0.000001214 -0.000000143 0.000000700 4 8 -0.000000440 -0.000000039 -0.000000225 5 1 -0.000000414 0.000000090 -0.000000185 6 7 0.000000880 -0.000000205 0.000000508 7 7 -0.000000029 -0.000000110 0.000000046 8 7 0.000000417 -0.000000416 0.000000409 9 7 -0.000000234 -0.000000181 -0.000000122 10 7 -0.000000685 -0.000000530 -0.000000017 11 6 0.000000383 0.000000115 0.000000100 12 6 0.000000954 -0.000000471 0.000000533 13 6 0.000000239 -0.000000664 0.000000441 14 6 0.000000031 -0.000000183 0.000000129 15 6 0.000000502 0.000000364 0.000000097 16 6 0.000000404 0.000000898 -0.000000190 17 6 0.000000726 0.000001293 -0.000000182 18 6 0.000001279 0.000001293 0.000000119 19 6 0.000001639 0.000000759 0.000000420 20 6 0.000001205 0.000000290 0.000000355 21 6 0.000000091 -0.000000273 0.000000218 22 6 -0.000000336 -0.000000160 -0.000000185 23 6 -0.000001177 0.000000017 -0.000000594 24 6 -0.000000757 -0.000000186 -0.000000253 25 6 -0.000000715 -0.000000206 -0.000000238 26 6 -0.000001172 -0.000000143 -0.000000434 27 6 -0.000001095 -0.000000073 -0.000000411 28 6 -0.000000715 -0.000000370 -0.000000079 29 6 -0.000000341 -0.000000560 0.000000183 30 6 -0.000000268 -0.000000347 0.000000071 31 6 -0.000000558 -0.000000609 -0.000000391 32 1 0.000000169 0.000000322 -0.000000028 33 1 0.000001260 -0.000000673 0.000000855 34 1 -0.000000112 0.000000960 -0.000000428 35 1 0.000001503 0.000001602 0.000000105 36 1 0.000000353 -0.000000564 0.000000380 37 1 -0.000001570 0.000000166 -0.000000796 38 1 -0.000001509 -0.000000001 -0.000000740 39 1 -0.000001471 -0.000000136 -0.000000673 40 1 0.000000113 -0.000000655 0.000000292 41 1 0.000000093 -0.000000476 0.000000217 42 1 0.000000608 -0.000000858 0.000000623 43 1 -0.000000121 -0.000001030 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000074 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 90 DE= 5.46D-11 DEPred=-2.20D-12 R=-2.48D+01 Trust test=-2.48D+01 RLast= 4.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00048 0.00178 0.00210 0.00381 0.00934 Eigenvalues --- 0.01212 0.01493 0.01535 0.01545 0.01825 Eigenvalues --- 0.01857 0.01941 0.01976 0.02049 0.02106 Eigenvalues --- 0.02127 0.02155 0.02170 0.02179 0.02211 Eigenvalues --- 0.02225 0.02234 0.02241 0.02253 0.02386 Eigenvalues --- 0.02454 0.02535 0.02592 0.02636 0.02819 Eigenvalues --- 0.02897 0.03695 0.04369 0.05316 0.05655 Eigenvalues --- 0.05716 0.05870 0.06689 0.06759 0.07555 Eigenvalues --- 0.07962 0.08514 0.09118 0.10273 0.12595 Eigenvalues --- 0.13028 0.14217 0.15811 0.15908 0.15941 Eigenvalues --- 0.15982 0.16002 0.16005 0.16018 0.16117 Eigenvalues --- 0.16764 0.17666 0.19902 0.20637 0.21175 Eigenvalues --- 0.22029 0.22650 0.22891 0.23044 0.23973 Eigenvalues --- 0.24301 0.24331 0.24397 0.24659 0.25013 Eigenvalues --- 0.25252 0.25820 0.26027 0.27196 0.28433 Eigenvalues --- 0.29316 0.30027 0.30821 0.31898 0.32441 Eigenvalues --- 0.33343 0.34268 0.34421 0.35029 0.35074 Eigenvalues --- 0.35290 0.35355 0.35406 0.35466 0.35476 Eigenvalues --- 0.35543 0.35665 0.35732 0.35848 0.35951 Eigenvalues --- 0.36064 0.36289 0.36888 0.40619 0.42392 Eigenvalues --- 0.42760 0.43689 0.44097 0.46057 0.46471 Eigenvalues --- 0.46925 0.47943 0.48422 0.49320 0.50056 Eigenvalues --- 0.51106 0.51607 0.52477 0.52891 0.53464 Eigenvalues --- 0.54796 0.56450 0.57092 0.59202 0.61086 Eigenvalues --- 0.65060 0.67943 1.32826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.56001581D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04341 0.95659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00001 -0.00001 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00001 -0.00000 -3.02768 D22 1.18540 0.00000 0.00001 -0.00001 -0.00000 1.18540 D23 2.25190 0.00000 0.00001 -0.00001 -0.00000 2.25190 D24 0.09527 0.00000 0.00001 -0.00001 -0.00000 0.09527 D25 -1.97484 0.00000 0.00001 -0.00001 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10047 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 -0.00001 -0.00001 -0.09143 D76 3.02309 0.00000 0.00000 -0.00001 -0.00001 3.02308 D77 1.24749 0.00000 0.00000 -0.00001 -0.00001 1.24748 D78 -1.92118 0.00000 0.00000 -0.00001 -0.00001 -1.92119 D79 -2.68799 0.00000 0.00001 -0.00001 -0.00001 -2.68800 D80 0.42652 0.00000 0.00000 -0.00001 -0.00001 0.42651 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14157 0.00000 0.00002 0.00001 0.00002 -3.14155 D86 0.00001 0.00000 0.00002 0.00001 0.00002 0.00003 D87 -0.00066 0.00000 0.00002 0.00001 0.00002 -0.00064 D88 3.14092 0.00000 0.00002 0.00001 0.00002 3.14094 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.879868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732415 5.276449 7.318755 2 9 0 -1.124400 7.878692 3.771724 3 9 0 3.833928 9.718404 3.960071 4 8 0 3.139073 5.677525 4.877586 5 1 0 3.376418 5.429724 3.957983 6 7 0 5.319175 7.406060 0.969677 7 7 0 4.495512 6.001705 2.519280 8 7 0 4.997237 7.113000 3.110258 9 7 0 2.016832 7.547589 8.471756 10 7 0 -0.447645 9.373946 15.437965 11 6 0 4.708905 6.227688 1.237374 12 6 0 5.478522 7.936206 2.169408 13 6 0 4.933965 7.260250 4.555049 14 6 0 3.530270 6.987457 5.059168 15 6 0 2.380724 8.044585 4.920317 16 6 0 1.044452 7.520393 4.566164 17 6 0 0.090678 8.348026 4.105415 18 6 0 0.283303 9.778583 4.194102 19 6 0 1.558790 10.217519 4.182684 20 6 0 2.589534 9.395964 4.384064 21 6 0 3.039309 7.615324 6.291255 22 6 0 2.290182 6.928053 7.363100 23 6 0 1.089534 5.482300 8.895297 24 6 0 1.332978 6.743732 9.357237 25 6 0 0.942548 7.293530 10.668604 26 6 0 0.246938 6.522299 11.606551 27 6 0 -0.112741 7.051933 12.832788 28 6 0 0.221329 8.374058 13.142958 29 6 0 0.915969 9.154766 12.215133 30 6 0 1.270521 8.614381 10.991000 31 6 0 -0.148907 8.927349 14.412704 32 1 0 4.414283 5.518364 0.477290 33 1 0 5.925166 8.892209 2.399031 34 1 0 0.837591 6.466767 4.694164 35 1 0 -0.579353 10.398784 4.431459 36 1 0 3.646308 8.420493 6.691196 37 1 0 0.579801 4.667503 9.386896 38 1 0 -0.019767 5.495982 11.383284 39 1 0 -0.651406 6.446388 13.552229 40 1 0 1.174714 10.179392 12.455809 41 1 0 1.808526 9.212745 10.266876 42 1 0 5.278480 8.256963 4.810780 43 1 0 5.595311 6.522922 5.016559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245426 0.000000 3 F 5.952149 5.291978 0.000000 4 O 2.845850 4.923948 4.201590 0.000000 5 H 3.744467 5.127329 4.313015 0.981533 0.000000 6 N 7.596769 7.042336 4.061447 4.797127 4.075559 7 N 5.585308 6.055998 4.040720 2.739822 1.910340 8 N 5.634131 6.204696 2.977180 2.938845 2.485782 9 N 2.562885 5.662796 5.326309 4.204120 5.167976 10 N 9.352203 11.781128 12.255308 11.749455 12.726757 11 C 6.837218 6.570858 4.512622 4.002273 3.132727 12 C 6.900972 6.794800 3.014531 4.231889 3.728310 13 C 4.671559 6.140021 2.758006 2.414681 2.476543 14 C 3.356422 4.910984 2.959441 1.379105 1.913847 15 C 3.719595 3.692246 2.415687 2.485939 2.958884 16 C 3.617365 2.337399 3.602746 2.807237 3.190431 17 C 4.738718 1.344633 3.988858 4.125595 4.397080 18 C 5.668562 2.402002 3.558839 5.043932 5.341881 19 C 5.854850 3.583086 2.339857 4.857132 5.126134 20 C 5.130056 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045896 4.663670 2.908990 3.875529 23 C 1.714979 6.074142 7.059230 4.514502 5.441477 24 C 2.543202 6.206835 6.650776 4.946317 5.920660 25 C 3.989234 7.223686 7.697045 6.400944 7.377664 26 C 4.705739 8.068760 9.030517 7.372725 8.335944 27 C 6.079597 9.154773 10.070321 8.703364 9.673053 28 C 6.767562 9.480317 9.959094 9.170655 10.148274 29 C 6.299400 8.779671 8.773723 8.418610 9.386708 30 C 4.984026 7.641651 7.564647 7.034945 8.002510 31 C 8.197106 10.736933 11.213665 10.596728 11.574217 32 H 7.352319 6.863050 5.486976 4.584114 3.633214 33 H 7.406522 7.253129 2.737283 4.923387 4.573319 34 H 3.017623 2.587245 4.482195 2.439952 2.839554 35 H 6.318154 2.661426 4.490231 6.026276 6.368977 36 H 3.733876 5.619299 3.029656 3.327213 4.060541 37 H 2.444696 6.689260 8.096380 5.282414 6.154278 38 H 4.431561 8.051918 9.369307 7.234317 8.165388 39 H 6.775511 9.896136 11.083042 9.497806 10.454977 40 H 7.123146 9.273213 8.914118 9.030780 9.980977 41 H 4.918500 7.250432 6.643323 6.581230 7.521414 42 H 5.267636 6.497661 2.224015 3.351869 3.512604 43 H 4.666452 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149581 0.000000 10 N 15.699049 14.237248 13.664955 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200966 14.602780 13 C 3.608953 2.433214 1.453653 4.892118 12.323445 14 C 4.483229 2.890402 2.442540 3.774917 11.368315 15 C 4.964853 3.796138 3.315163 3.604461 10.972137 16 C 5.587580 4.290217 4.232037 4.024910 11.129154 17 C 6.169062 5.236756 5.156544 4.838977 11.391620 18 C 6.433179 5.900216 5.522792 5.126478 11.274860 19 C 5.689307 5.400402 4.755109 5.072914 11.463801 20 C 4.802988 4.316383 3.554088 4.522577 11.463580 21 C 5.793166 4.353399 3.768893 2.409280 9.945547 22 C 7.090780 5.402240 5.044703 1.299100 8.870261 23 C 9.187283 7.247349 7.169101 2.303191 7.766230 24 C 9.310189 7.570329 7.251752 1.377650 6.860313 25 C 10.641274 8.983532 8.579143 2.458612 5.385868 26 C 11.817433 10.044894 9.751988 3.743085 4.826393 27 C 13.052376 11.344929 10.983770 4.878459 3.505831 28 C 13.233058 11.694410 11.182783 5.072180 2.591208 29 C 12.202724 10.805762 10.184513 4.219928 3.506298 30 C 10.875595 9.433805 8.845827 2.835774 4.827477 31 C 14.592094 13.098990 12.550695 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589355 16.196471 33 H 2.149166 3.226977 2.128962 7.345820 14.520971 34 H 5.902429 4.280980 4.497669 4.102314 11.204142 35 H 7.465451 6.981761 6.606081 5.585112 11.054900 36 H 6.046763 4.896587 4.044461 2.566621 9.704406 37 H 10.040465 8.017296 8.055457 3.346257 7.734448 38 H 11.857315 9.960626 9.809589 4.102905 5.626911 39 H 13.960281 12.182548 11.890598 5.843231 3.488282 40 H 12.521947 11.278980 10.552430 4.848529 3.489133 41 H 10.100826 8.806584 8.111350 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954221 12.123252 43 H 4.151318 2.778061 2.083235 5.078764 12.379474 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720763 4.144345 2.695856 1.567882 0.000000 16 C 5.116653 5.057501 3.898219 2.589665 1.478453 17 C 5.835196 5.739912 4.984261 3.819894 2.449582 18 C 6.398206 5.872312 5.301033 4.368240 2.816614 19 C 5.875102 4.962054 4.502877 3.884361 2.437483 20 C 4.942809 3.921970 3.175983 2.672388 1.468807 21 C 5.500436 4.800245 2.594265 1.467412 1.580339 22 C 6.623085 6.177081 3.871059 2.617146 2.687384 23 C 8.502896 8.397765 6.064529 4.789424 4.902341 24 C 8.808823 8.382865 6.024526 4.833311 4.740913 25 C 10.211246 9.655280 7.301238 6.185124 5.972875 26 C 11.292288 10.882476 8.499205 7.339270 7.181652 27 C 12.584962 12.072773 9.697092 8.585154 8.355233 28 C 12.903029 12.175739 9.859092 8.844175 8.507842 29 C 11.977702 11.100378 8.854963 7.920836 7.522789 30 C 10.613765 9.797331 7.528344 6.552861 6.197614 31 C 14.299504 13.511056 11.215533 10.236609 9.863251 32 H 1.080588 3.137168 4.464567 4.892169 5.500695 33 H 3.150937 1.079889 2.879962 4.054619 4.431525 34 H 5.195539 5.483784 4.174835 2.766743 2.218538 35 H 7.454253 6.919467 6.345262 5.377748 3.813567 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268138 9.315258 7.001987 5.728585 5.882035 38 H 11.217630 11.003699 8.618405 7.404169 7.350353 39 H 13.432662 13.014000 10.621111 9.482155 9.287516 40 H 12.408052 11.373861 9.223631 8.393295 7.924362 41 H 9.942569 8.981505 6.797469 5.919167 5.502518 42 H 4.148686 2.668286 1.085139 2.174759 2.907592 43 H 3.892957 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639016 3.742883 4.083297 3.661888 2.647707 22 C 3.118583 4.179313 4.711225 4.633635 3.880059 23 C 4.785107 5.670368 6.419447 6.697105 6.157759 24 C 4.862183 5.630160 6.080304 6.236520 5.774575 25 C 6.107505 6.701723 6.966295 7.141192 6.828487 26 C 7.155366 7.721706 8.096241 8.395797 8.118499 27 C 8.360360 8.825434 9.067434 9.361583 9.174841 28 C 8.658387 9.038525 9.058618 9.245196 9.130768 29 C 7.822685 8.191426 8.070090 8.127908 8.011532 30 C 6.521229 6.991013 6.966189 7.000451 6.782498 31 C 10.017883 10.326336 10.263100 10.451510 10.406358 32 H 5.664166 6.313782 7.002083 6.630675 5.798998 33 H 5.513594 6.103207 5.986532 4.899297 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403373 3.725542 2.718671 37 H 5.620883 6.455969 7.292198 7.671044 7.171171 38 H 7.190544 7.817528 8.373581 8.754050 8.426589 39 H 9.207540 9.664845 9.977562 10.338993 10.161641 40 H 8.326689 8.617315 8.319319 8.282123 8.232165 41 H 5.995497 6.454638 6.286896 6.171656 5.937257 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342576 9.050862 9.478894 10.911785 33 H 5.010790 6.458561 8.787052 8.609343 9.786118 34 H 2.952532 3.073439 4.322288 4.697486 6.032287 35 H 4.929625 5.373521 6.847105 6.424928 7.131673 36 H 1.084757 2.125538 4.475280 3.907787 4.939649 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207023 7.351368 43 H 3.057996 4.073606 6.035688 6.087506 7.361227 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926236 13.247797 13.643863 12.776486 11.402047 33 H 11.074167 12.194516 12.175148 11.023469 9.775728 34 H 6.937799 8.214789 8.683298 7.987269 6.667070 35 H 8.197063 9.055466 8.979466 8.023038 7.045119 36 H 6.270532 7.329567 7.304647 6.205464 4.916327 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631801 9.740122 9.747496 8.640718 7.374728 43 H 8.487232 9.693046 9.916893 8.980107 7.666287 31 32 33 34 35 31 C 0.000000 32 H 15.054556 0.000000 33 H 13.461944 4.166375 0.000000 34 H 10.073612 5.610189 6.085542 0.000000 35 H 10.098299 8.024360 6.979205 4.187780 0.000000 36 H 8.618715 6.901070 4.882458 3.961574 5.184231 37 H 6.628427 9.736955 9.759679 5.032449 7.664696 38 H 4.579120 11.772936 11.295725 6.813356 8.525167 39 H 2.673591 14.052633 13.176767 8.982364 9.940577 40 H 2.673766 13.255373 11.196537 8.610481 8.216756 41 H 4.593569 10.783062 8.885520 6.287944 6.415664 42 H 11.050018 5.198644 2.576485 4.789561 6.248639 43 H 11.272305 4.796762 3.545952 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333139 4.693645 2.450829 0.000000 40 H 6.514082 6.336646 4.950902 4.297927 0.000000 41 H 4.097633 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882131 10.717027 8.887244 43 H 3.194338 6.906357 8.550959 10.577571 9.394355 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010045 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201952 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3972504887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000023 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3291 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3307 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000960 0.000000107 -0.000000498 2 9 0.000000634 0.000001935 -0.000000468 3 9 0.000001287 -0.000000128 0.000000687 4 8 -0.000000442 0.000000016 -0.000000234 5 1 -0.000000393 0.000000087 -0.000000184 6 7 0.000000853 -0.000000157 0.000000481 7 7 0.000000059 -0.000000105 0.000000068 8 7 0.000000383 -0.000000441 0.000000381 9 7 -0.000000281 -0.000000211 -0.000000082 10 7 -0.000000703 -0.000000475 0.000000078 11 6 0.000000384 0.000000083 0.000000135 12 6 0.000000920 -0.000000458 0.000000551 13 6 0.000000283 -0.000000648 0.000000402 14 6 -0.000000020 -0.000000352 0.000000136 15 6 0.000000595 0.000000434 0.000000146 16 6 0.000000342 0.000000888 -0.000000205 17 6 0.000000711 0.000001332 -0.000000181 18 6 0.000001332 0.000001301 0.000000122 19 6 0.000001578 0.000000716 0.000000431 20 6 0.000001099 0.000000299 0.000000338 21 6 0.000000130 -0.000000221 0.000000117 22 6 -0.000000343 -0.000000123 -0.000000110 23 6 -0.000001173 0.000000031 -0.000000560 24 6 -0.000000736 -0.000000158 -0.000000292 25 6 -0.000000719 -0.000000231 -0.000000243 26 6 -0.000001191 -0.000000128 -0.000000479 27 6 -0.000001167 -0.000000181 -0.000000459 28 6 -0.000000683 -0.000000370 -0.000000141 29 6 -0.000000230 -0.000000520 0.000000116 30 6 -0.000000233 -0.000000369 0.000000076 31 6 -0.000000587 -0.000000620 -0.000000349 32 1 0.000000177 0.000000317 -0.000000025 33 1 0.000001245 -0.000000662 0.000000855 34 1 -0.000000105 0.000000939 -0.000000417 35 1 0.000001509 0.000001581 0.000000090 36 1 0.000000362 -0.000000577 0.000000402 37 1 -0.000001575 0.000000177 -0.000000805 38 1 -0.000001565 0.000000036 -0.000000751 39 1 -0.000001530 -0.000000117 -0.000000682 40 1 0.000000162 -0.000000659 0.000000326 41 1 0.000000128 -0.000000498 0.000000257 42 1 0.000000603 -0.000000854 0.000000622 43 1 -0.000000141 -0.000001012 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 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 0.000000188 RMS 0.000000025 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 91 DE= 4.09D-12 DEPred=-1.88D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00180 0.00278 0.00363 0.00944 Eigenvalues --- 0.01173 0.01494 0.01521 0.01546 0.01825 Eigenvalues --- 0.01860 0.01935 0.01979 0.02040 0.02108 Eigenvalues --- 0.02127 0.02146 0.02170 0.02180 0.02211 Eigenvalues --- 0.02224 0.02234 0.02242 0.02257 0.02402 Eigenvalues --- 0.02461 0.02537 0.02594 0.02638 0.02836 Eigenvalues --- 0.02869 0.03684 0.04216 0.05275 0.05647 Eigenvalues --- 0.05734 0.05874 0.06630 0.06762 0.07556 Eigenvalues --- 0.07957 0.08482 0.09148 0.10081 0.12463 Eigenvalues --- 0.13075 0.14388 0.15802 0.15914 0.15938 Eigenvalues --- 0.15987 0.16002 0.16005 0.16019 0.16106 Eigenvalues --- 0.16719 0.17580 0.19914 0.20643 0.21178 Eigenvalues --- 0.22029 0.22686 0.22916 0.23063 0.23982 Eigenvalues --- 0.24220 0.24333 0.24388 0.24691 0.25013 Eigenvalues --- 0.25239 0.25832 0.26085 0.27112 0.28402 Eigenvalues --- 0.29305 0.30058 0.30847 0.31781 0.32442 Eigenvalues --- 0.33360 0.34247 0.34403 0.35030 0.35073 Eigenvalues --- 0.35286 0.35355 0.35402 0.35466 0.35477 Eigenvalues --- 0.35553 0.35657 0.35734 0.35851 0.35956 Eigenvalues --- 0.36074 0.36289 0.36906 0.40638 0.42407 Eigenvalues --- 0.42763 0.43721 0.44143 0.46056 0.46382 Eigenvalues --- 0.46920 0.47841 0.48431 0.49180 0.50007 Eigenvalues --- 0.51077 0.51622 0.52508 0.52887 0.53472 Eigenvalues --- 0.54776 0.56465 0.57117 0.59257 0.61109 Eigenvalues --- 0.65051 0.67991 1.33647 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.77280254D-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: 0.90344 0.09656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A35 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09527 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97484 -0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00000 0.00002 0.00002 -0.09141 D76 3.02308 0.00000 0.00000 0.00002 0.00002 3.02310 D77 1.24748 0.00000 0.00000 0.00002 0.00002 1.24750 D78 -1.92119 0.00000 0.00000 0.00002 0.00002 -1.92117 D79 -2.68800 0.00000 0.00000 0.00002 0.00002 -2.68798 D80 0.42651 0.00000 0.00000 0.00002 0.00002 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D86 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D87 -0.00064 -0.00000 -0.00000 -0.00000 -0.00000 -0.00064 D88 3.14094 -0.00000 -0.00000 -0.00000 -0.00000 3.14094 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.519910D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732450 5.276436 7.318767 2 9 0 -1.124401 7.878706 3.771761 3 9 0 3.833936 9.718399 3.960070 4 8 0 3.139074 5.677522 4.877582 5 1 0 3.376412 5.429723 3.957977 6 7 0 5.319158 7.406062 0.969665 7 7 0 4.495494 6.001708 2.519268 8 7 0 4.997230 7.112997 3.110246 9 7 0 2.016841 7.547586 8.471756 10 7 0 -0.447690 9.373959 15.437942 11 6 0 4.708881 6.227694 1.237362 12 6 0 5.478517 7.936202 2.169396 13 6 0 4.933969 7.260243 4.555039 14 6 0 3.530276 6.987452 5.059166 15 6 0 2.380733 8.044585 4.920326 16 6 0 1.044456 7.520398 4.566184 17 6 0 0.090681 8.348035 4.105443 18 6 0 0.283312 9.778591 4.194129 19 6 0 1.558801 10.217522 4.182702 20 6 0 2.589544 9.395964 4.384072 21 6 0 3.039326 7.615318 6.291258 22 6 0 2.290201 6.928046 7.363105 23 6 0 1.089563 5.482289 8.895306 24 6 0 1.332992 6.743727 9.357240 25 6 0 0.942551 7.293528 10.668602 26 6 0 0.246941 6.522296 11.606549 27 6 0 -0.112749 7.051935 12.832780 28 6 0 0.221308 8.374063 13.142945 29 6 0 0.915948 9.154772 12.215121 30 6 0 1.270512 8.614383 10.990993 31 6 0 -0.148941 8.927358 14.412686 32 1 0 4.414249 5.518375 0.477276 33 1 0 5.925169 8.892201 2.399020 34 1 0 0.837593 6.466773 4.694185 35 1 0 -0.579339 10.398795 4.431494 36 1 0 3.646330 8.420483 6.691198 37 1 0 0.579836 4.667490 9.386907 38 1 0 -0.019755 5.495976 11.383285 39 1 0 -0.651415 6.446389 13.552221 40 1 0 1.174684 10.179402 12.455793 41 1 0 1.808517 9.212748 10.266870 42 1 0 5.278488 8.256954 4.810770 43 1 0 5.595316 6.522912 5.016542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127330 4.313012 0.981533 0.000000 6 N 7.596768 7.042343 4.061442 4.797128 4.075560 7 N 5.585304 6.055995 4.040713 2.739821 1.910339 8 N 5.634127 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662773 5.326309 4.204121 5.167976 10 N 9.352203 11.781066 12.255305 11.749456 12.726757 11 C 6.837216 6.570859 4.512615 4.002273 3.132727 12 C 6.900970 6.794807 3.014529 4.231891 3.728311 13 C 4.671553 6.140022 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958884 16 C 3.617376 2.337399 3.602746 2.807237 3.190431 17 C 4.738731 1.344633 3.988858 4.125595 4.397080 18 C 5.668576 2.402002 3.558839 5.043932 5.341881 19 C 5.854860 3.583086 2.339856 4.857132 5.126132 20 C 5.130063 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045890 4.663672 2.908990 3.875529 23 C 1.714979 6.074139 7.059232 4.514501 5.441476 24 C 2.543202 6.206814 6.650777 4.946317 5.920659 25 C 3.989234 7.223651 7.697045 6.400945 7.377664 26 C 4.705738 8.068725 9.030517 7.372724 8.335943 27 C 6.079597 9.154729 10.070320 8.703364 9.673053 28 C 6.767562 9.480264 9.959092 9.170656 10.148274 29 C 6.299400 8.779618 8.773722 8.418612 9.386709 30 C 4.984026 7.641606 7.564646 7.034946 8.002511 31 C 8.197106 10.736874 11.213662 10.596729 11.574217 32 H 7.352318 6.863048 5.486968 4.584113 3.633214 33 H 7.406521 7.253139 2.737286 4.923389 4.573320 34 H 3.017632 2.587245 4.482195 2.439953 2.839556 35 H 6.318170 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282412 6.154277 38 H 4.431560 8.051891 9.369307 7.234316 8.165387 39 H 6.775511 9.896093 11.083040 9.497806 10.454976 40 H 7.123146 9.273155 8.914116 9.030783 9.980979 41 H 4.918500 7.250387 6.643322 6.581233 7.521416 42 H 5.267629 6.497661 2.224015 3.351869 3.512603 43 H 4.666441 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699051 14.237250 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964854 3.796134 3.315162 3.604453 10.972122 16 C 5.587584 4.290215 4.232038 4.024893 11.129121 17 C 6.169067 5.236752 5.156545 4.838957 11.391572 18 C 6.433180 5.900210 5.522791 5.126461 11.274814 19 C 5.689306 5.400395 4.755106 5.072903 11.463771 20 C 4.802987 4.316377 3.554085 4.522571 11.463565 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402238 5.044702 1.299100 8.870261 23 C 9.187283 7.247346 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983531 8.579146 2.458612 5.385868 26 C 11.817433 10.044893 9.751991 3.743086 4.826393 27 C 13.052377 11.344929 10.983774 4.878459 3.505831 28 C 13.233060 11.694411 11.182789 5.072181 2.591208 29 C 12.202726 10.805763 10.184520 4.219928 3.506298 30 C 10.875596 9.433806 8.845833 2.835775 4.827477 31 C 14.592096 13.098992 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345824 14.520981 34 H 5.902435 4.280980 4.497672 4.102296 11.204107 35 H 7.465452 6.981756 6.606080 5.585093 11.054842 36 H 6.046763 4.896585 4.044461 2.566626 9.704414 37 H 10.040464 8.017293 8.055454 3.346257 7.734448 38 H 11.857315 9.960624 9.809590 4.102905 5.626911 39 H 13.960281 12.182548 11.890601 5.843231 3.488282 40 H 12.521950 11.278982 10.552438 4.848529 3.489132 41 H 10.100829 8.806586 8.111356 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123267 43 H 4.151317 2.778064 2.083235 5.078774 12.379498 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144348 2.695856 1.567883 0.000000 16 C 5.116653 5.057506 3.898219 2.589665 1.478453 17 C 5.835195 5.739917 4.984261 3.819894 2.449582 18 C 6.398203 5.872316 5.301032 4.368240 2.816614 19 C 5.875097 4.962055 4.502877 3.884361 2.437482 20 C 4.942804 3.921971 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064527 4.789423 4.902341 24 C 8.808821 8.382867 6.024529 4.833311 4.740907 25 C 10.211245 9.655284 7.301245 6.185125 5.972866 26 C 11.292286 10.882479 8.499211 7.339270 7.181644 27 C 12.584960 12.072777 9.697101 8.585154 8.355223 28 C 12.903028 12.175744 9.859103 8.844176 8.507829 29 C 11.977701 11.100384 8.854976 7.920839 7.522775 30 C 10.613764 9.797336 7.528354 6.552863 6.197601 31 C 14.299503 13.511062 11.215545 10.236611 9.863237 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054621 4.431530 34 H 5.195542 5.483790 4.174836 2.766743 2.218538 35 H 7.454249 6.919470 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728583 5.882036 38 H 11.217628 11.003701 8.618408 7.404168 7.350346 39 H 13.432660 13.014004 10.621118 9.482156 9.287506 40 H 12.408052 11.373868 9.223645 8.393298 7.924347 41 H 9.942569 8.981511 6.797480 5.919170 5.502506 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633634 3.880059 23 C 4.785104 5.670367 6.419448 6.697108 6.157761 24 C 4.862169 5.630144 6.080291 6.236513 5.774572 25 C 6.107484 6.701696 6.966271 7.141177 6.828479 26 C 7.155346 7.721679 8.096218 8.395783 8.118492 27 C 8.360335 8.825400 9.067404 9.361564 9.174831 28 C 8.658358 9.038484 9.058579 9.245171 9.130755 29 C 7.822655 8.191384 8.070049 8.127881 8.011518 30 C 6.521203 6.990976 6.966154 7.000428 6.782486 31 C 10.017851 10.326292 10.263057 10.451482 10.406343 32 H 5.664164 6.313779 7.002076 6.630667 5.798991 33 H 5.513601 6.103215 5.986539 4.899303 3.914154 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403374 3.725544 2.718674 37 H 5.620883 6.455970 7.292203 7.671049 7.171175 38 H 7.190528 7.817508 8.373566 8.754041 8.426584 39 H 9.207516 9.664812 9.977533 10.338975 10.161632 40 H 8.326656 8.617269 8.319272 8.282092 8.232149 41 H 5.995470 6.454601 6.286860 6.171631 5.937245 42 H 4.304575 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010792 6.458563 8.787054 8.609346 9.786123 34 H 2.952529 3.073431 4.322282 4.697468 6.032263 35 H 4.929625 5.373519 6.847108 6.424913 7.131644 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207026 7.351376 43 H 3.057995 4.073607 6.035686 6.087513 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776482 11.402043 33 H 11.074173 12.194523 12.175156 11.023478 9.775736 34 H 6.937776 8.214762 8.683267 7.987238 6.667042 35 H 8.197036 9.055429 8.979419 8.022988 7.045077 36 H 6.270537 7.329573 7.304655 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740131 9.747509 8.640731 7.374739 43 H 8.487243 9.693062 9.916913 8.980129 7.666306 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073579 5.610191 6.085550 0.000000 35 H 10.098246 8.024354 6.979212 4.187780 0.000000 36 H 8.618723 6.901069 4.882460 3.961572 5.184232 37 H 6.628427 9.736953 9.759679 5.032445 7.664703 38 H 4.579120 11.772932 11.295728 6.813337 8.525149 39 H 2.673591 14.052627 13.176773 8.982337 9.940542 40 H 2.673766 13.255369 11.196548 8.610448 8.216697 41 H 4.593569 10.783059 8.885529 6.287916 6.415620 42 H 11.050032 5.198643 2.576485 4.789561 6.248638 43 H 11.272327 4.796764 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243083 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097642 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882135 10.717036 8.887260 43 H 3.194338 6.906353 8.550967 10.577585 9.394380 41 42 43 41 H 0.000000 42 H 6.536303 0.000000 43 H 7.010065 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978550668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000020 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2757 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1143 252. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001023 0.000000183 -0.000000520 2 9 0.000000532 0.000001897 -0.000000511 3 9 0.000001341 -0.000000092 0.000000670 4 8 -0.000000428 0.000000003 -0.000000151 5 1 -0.000000399 0.000000062 -0.000000259 6 7 0.000000860 -0.000000179 0.000000624 7 7 0.000000028 -0.000000275 0.000000054 8 7 0.000000467 -0.000000331 0.000000414 9 7 -0.000000167 -0.000000234 -0.000000067 10 7 -0.000000584 -0.000000610 -0.000000138 11 6 0.000000426 0.000000129 0.000000070 12 6 0.000000872 -0.000000387 0.000000399 13 6 0.000000189 -0.000000702 0.000000451 14 6 0.000000035 -0.000000050 0.000000135 15 6 0.000000334 0.000000179 0.000000058 16 6 0.000000442 0.000000924 -0.000000145 17 6 0.000000896 0.000001294 -0.000000151 18 6 0.000001229 0.000001285 0.000000089 19 6 0.000001504 0.000000874 0.000000358 20 6 0.000001214 0.000000170 0.000000542 21 6 0.000000094 -0.000000258 0.000000161 22 6 -0.000000340 -0.000000171 -0.000000183 23 6 -0.000001208 0.000000035 -0.000000624 24 6 -0.000000763 -0.000000142 -0.000000203 25 6 -0.000000734 -0.000000198 -0.000000249 26 6 -0.000001202 -0.000000114 -0.000000525 27 6 -0.000001178 -0.000000250 -0.000000484 28 6 -0.000000659 -0.000000414 -0.000000175 29 6 -0.000000176 -0.000000487 0.000000067 30 6 -0.000000234 -0.000000420 0.000000040 31 6 -0.000000734 -0.000000406 0.000000030 32 1 0.000000218 0.000000294 -0.000000002 33 1 0.000001228 -0.000000678 0.000000863 34 1 -0.000000093 0.000001025 -0.000000445 35 1 0.000001527 0.000001582 0.000000087 36 1 0.000000365 -0.000000570 0.000000379 37 1 -0.000001583 0.000000167 -0.000000794 38 1 -0.000001566 0.000000040 -0.000000751 39 1 -0.000001524 -0.000000121 -0.000000656 40 1 0.000000176 -0.000000653 0.000000350 41 1 0.000000124 -0.000000494 0.000000247 42 1 0.000000605 -0.000000866 0.000000614 43 1 -0.000000111 -0.000001041 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001897 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 0.000000189 RMS 0.000000055 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 92 DE= -3.37D-11 DEPred=-2.52D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00044 0.00193 0.00276 0.00361 0.00935 Eigenvalues --- 0.01205 0.01517 0.01532 0.01542 0.01825 Eigenvalues --- 0.01857 0.01941 0.01975 0.02048 0.02106 Eigenvalues --- 0.02125 0.02142 0.02170 0.02179 0.02210 Eigenvalues --- 0.02226 0.02235 0.02241 0.02254 0.02393 Eigenvalues --- 0.02447 0.02537 0.02594 0.02639 0.02838 Eigenvalues --- 0.02885 0.03679 0.04095 0.05312 0.05669 Eigenvalues --- 0.05742 0.05874 0.06644 0.06760 0.07552 Eigenvalues --- 0.07993 0.08484 0.09116 0.10311 0.12526 Eigenvalues --- 0.12993 0.14308 0.15816 0.15916 0.15941 Eigenvalues --- 0.15970 0.16002 0.16005 0.16018 0.16117 Eigenvalues --- 0.16812 0.17669 0.19912 0.20680 0.21186 Eigenvalues --- 0.22032 0.22646 0.22890 0.23078 0.23974 Eigenvalues --- 0.24302 0.24344 0.24370 0.24649 0.25013 Eigenvalues --- 0.25251 0.25844 0.26060 0.27187 0.28445 Eigenvalues --- 0.29370 0.30035 0.30761 0.31929 0.32484 Eigenvalues --- 0.33353 0.34268 0.34421 0.35030 0.35064 Eigenvalues --- 0.35287 0.35344 0.35397 0.35473 0.35477 Eigenvalues --- 0.35532 0.35652 0.35734 0.35856 0.35958 Eigenvalues --- 0.36060 0.36289 0.36910 0.40647 0.42413 Eigenvalues --- 0.42765 0.43688 0.44169 0.46047 0.46403 Eigenvalues --- 0.46925 0.47979 0.48430 0.49347 0.49929 Eigenvalues --- 0.51102 0.51519 0.52518 0.52843 0.53536 Eigenvalues --- 0.54666 0.56453 0.57172 0.59197 0.61080 Eigenvalues --- 0.65059 0.68001 1.30577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-6.46150995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.40502663D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009604 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 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D5 -0.81322 -0.00000 0.00000 0.00001 0.00001 -0.81321 D6 1.73369 -0.00000 0.00000 0.00001 0.00001 1.73371 D7 2.95469 0.00000 0.00000 0.00001 0.00001 2.95471 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00001 -0.00001 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00002 -0.00002 -0.87107 D21 -3.02768 -0.00000 0.00000 -0.00002 -0.00002 -3.02770 D22 1.18540 -0.00000 0.00000 -0.00002 -0.00002 1.18538 D23 2.25190 -0.00000 0.00000 -0.00003 -0.00003 2.25187 D24 0.09527 -0.00000 0.00000 -0.00003 -0.00003 0.09524 D25 -1.97484 -0.00000 0.00000 -0.00003 -0.00003 -1.97487 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00001 -0.00001 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00001 -0.00001 -1.35013 D32 -2.65867 -0.00000 0.00000 -0.00001 -0.00001 -2.65868 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00001 -0.00001 0.76448 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 -0.00000 0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55101 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03127 D54 3.04261 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00001 -0.00001 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00004 -0.00004 -0.09146 D76 3.02310 -0.00000 0.00000 -0.00004 -0.00004 3.02306 D77 1.24750 -0.00000 0.00000 -0.00004 -0.00004 1.24746 D78 -1.92117 -0.00000 0.00000 -0.00004 -0.00004 -1.92121 D79 -2.68798 -0.00000 0.00000 -0.00004 -0.00004 -2.68802 D80 0.42653 -0.00000 0.00000 -0.00003 -0.00003 0.42650 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14002 -0.00000 0.00000 -0.00001 -0.00001 3.14001 D84 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D85 -3.14155 0.00000 0.00000 -0.00012 -0.00012 3.14152 D86 0.00003 -0.00000 0.00000 -0.00012 -0.00012 -0.00009 D87 -0.00064 -0.00000 0.00000 -0.00012 -0.00012 -0.00077 D88 3.14094 -0.00000 0.00000 -0.00013 -0.00013 3.14081 D89 -3.14148 -0.00000 0.00000 -0.00001 -0.00001 -3.14150 D90 0.00029 -0.00000 0.00000 -0.00002 -0.00002 0.00028 D91 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D92 -3.14129 0.00000 0.00000 -0.00001 -0.00001 -3.14130 D93 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D94 0.00009 0.00000 0.00000 0.00001 0.00001 0.00009 D95 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00001 0.00001 3.14118 D100 -0.00028 -0.00000 0.00000 0.00001 0.00001 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000540 0.000006 NO RMS Displacement 0.000096 0.000004 NO Predicted change in Energy=-3.980494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732405 5.276463 7.318753 2 9 0 -1.124407 7.878609 3.771674 3 9 0 3.833883 9.718419 3.960057 4 8 0 3.139095 5.677535 4.877597 5 1 0 3.376463 5.429726 3.958002 6 7 0 5.319179 7.406069 0.969689 7 7 0 4.495568 6.001701 2.519308 8 7 0 4.997249 7.113023 3.110272 9 7 0 2.016816 7.547604 8.471753 10 7 0 -0.447568 9.373923 15.438005 11 6 0 4.708955 6.227677 1.237399 12 6 0 5.478503 7.936236 2.169413 13 6 0 4.933960 7.260290 4.555061 14 6 0 3.530267 6.987475 5.059171 15 6 0 2.380701 8.044582 4.920304 16 6 0 1.044443 7.520360 4.566144 17 6 0 0.090658 8.347969 4.105374 18 6 0 0.283253 9.778532 4.194047 19 6 0 1.558732 10.217493 4.182640 20 6 0 2.589490 9.395959 4.384040 21 6 0 3.039285 7.615345 6.291249 22 6 0 2.290165 6.928069 7.363097 23 6 0 1.089526 5.482311 8.895296 24 6 0 1.332966 6.743744 9.357236 25 6 0 0.942546 7.293537 10.668607 26 6 0 0.246816 6.522348 11.606501 27 6 0 -0.112842 7.051975 12.832747 28 6 0 0.221364 8.374050 13.142979 29 6 0 0.916119 9.154718 12.215206 30 6 0 1.270651 8.614341 10.991064 31 6 0 -0.148850 8.927332 14.412735 32 1 0 4.414363 5.518331 0.477324 33 1 0 5.925110 8.892259 2.399025 34 1 0 0.837601 6.466732 4.694152 35 1 0 -0.579418 10.398717 4.431384 36 1 0 3.646268 8.420526 6.691188 37 1 0 0.579807 4.667509 9.386901 38 1 0 -0.020004 5.496073 11.383181 39 1 0 -0.651601 6.446463 13.552146 40 1 0 1.174969 10.179307 12.455930 41 1 0 1.808745 9.212673 10.266980 42 1 0 5.278453 8.257013 4.810783 43 1 0 5.595317 6.522982 5.016586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245408 0.000000 3 F 5.952145 5.291977 0.000000 4 O 2.845853 4.923945 4.201589 0.000000 5 H 3.744471 5.127336 4.313018 0.981533 0.000000 6 N 7.596762 7.042317 4.061449 4.797118 4.075549 7 N 5.585313 6.056016 4.040740 2.739823 1.910339 8 N 5.634134 6.204695 2.977187 2.938843 2.485776 9 N 2.562885 5.662825 5.326310 4.204120 5.167978 10 N 9.352203 11.781229 12.255317 11.749453 12.726758 11 C 6.837216 6.570863 4.512637 4.002269 3.132721 12 C 6.900968 6.794776 3.014524 4.231882 3.728300 13 C 4.671566 6.140019 2.758006 2.414681 2.476539 14 C 3.356424 4.910983 2.959441 1.379104 1.913847 15 C 3.719588 3.692246 2.415687 2.485940 2.958891 16 C 3.617351 2.337399 3.602746 2.807236 3.190440 17 C 4.738702 1.344633 3.988857 4.125593 4.397088 18 C 5.668550 2.402002 3.558839 5.043932 5.341889 19 C 5.854840 3.583086 2.339856 4.857132 5.126141 20 C 5.130048 4.058371 1.353608 3.791087 4.065937 21 C 2.869507 4.873797 3.238636 2.400725 3.214756 22 C 1.743808 5.045904 4.663668 2.908991 3.875532 23 C 1.714980 6.074146 7.059228 4.514505 5.441481 24 C 2.543202 6.206859 6.650776 4.946319 5.920663 25 C 3.989234 7.223731 7.697047 6.400945 7.377667 26 C 4.705739 8.068717 9.030505 7.372729 8.335949 27 C 6.079597 9.154760 10.070312 8.703367 9.673057 28 C 6.767562 9.480396 9.959100 9.170654 10.148275 29 C 6.299400 8.779831 8.773744 8.418606 9.386707 30 C 4.984026 7.641805 7.564668 7.034940 8.002510 31 C 8.197105 10.737025 11.213673 10.596727 11.574218 32 H 7.352317 6.863063 5.486996 4.584109 3.633209 33 H 7.406516 7.253091 2.737260 4.923377 4.573308 34 H 3.017606 2.587245 4.482194 2.439950 2.839563 35 H 6.318142 2.661424 4.490232 6.026277 6.368985 36 H 3.733878 5.619304 3.029654 3.327212 4.060540 37 H 2.444696 6.689266 8.096378 5.282417 6.154283 38 H 4.431562 8.051784 9.369281 7.234325 8.165395 39 H 6.775512 9.896071 11.083025 9.497812 10.454982 40 H 7.123145 9.273437 8.914152 9.030774 9.980976 41 H 4.918498 7.250662 6.643361 6.581222 7.521411 42 H 5.267643 6.497657 2.224011 3.351869 3.512600 43 H 4.666463 6.967225 3.798648 2.601370 2.690562 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197964 6.630659 6.149578 0.000000 10 N 15.699045 14.237247 13.664944 7.611655 0.000000 11 C 1.353754 1.319048 2.091555 7.831072 15.431973 12 C 1.321287 2.197957 1.339591 7.200959 14.602767 13 C 3.608953 2.433213 1.453653 4.892112 12.323423 14 C 4.483224 2.890409 2.442541 3.774916 11.368311 15 C 4.964848 3.796157 3.315168 3.604468 10.972160 16 C 5.587569 4.290236 4.232039 4.024926 11.129203 17 C 6.169047 5.236775 5.156545 4.839001 11.391698 18 C 6.433165 5.900237 5.522794 5.126504 11.274946 19 C 5.689299 5.400424 4.755113 5.072932 11.463860 20 C 4.802984 4.316404 3.554094 4.522585 11.463610 21 C 5.793161 4.353406 3.768893 2.409280 9.945546 22 C 7.090774 5.402245 5.044703 1.299100 8.870261 23 C 9.187278 7.247353 7.169102 2.303191 7.766230 24 C 9.310184 7.570333 7.251750 1.377650 6.860313 25 C 10.641269 8.983534 8.579139 2.458612 5.385868 26 C 11.817428 10.044901 9.751995 3.743086 4.826393 27 C 13.052371 11.344935 10.983773 4.878458 3.505832 28 C 13.233053 11.694411 11.182775 5.072180 2.591208 29 C 12.202720 10.805758 10.184496 4.219928 3.506298 30 C 10.875590 9.433802 8.845810 2.835774 4.827476 31 C 14.592089 13.098990 12.550685 6.472173 1.157521 32 H 2.150505 2.099986 3.132924 8.589359 16.196479 33 H 2.149166 3.226977 2.128962 7.345807 14.520951 34 H 5.902417 4.280996 4.497670 4.102328 11.204186 35 H 7.465436 6.981782 6.606083 5.585146 11.055012 36 H 6.046761 4.896592 4.044462 2.566616 9.704394 37 H 10.040459 8.017299 8.055457 3.346257 7.734449 38 H 11.857310 9.960638 9.809606 4.102905 5.626911 39 H 13.960276 12.182556 11.890607 5.843231 3.488283 40 H 12.521943 11.278973 10.552404 4.848529 3.489132 41 H 10.100821 8.806576 8.111322 2.457354 5.644152 42 H 3.934434 3.309109 2.068701 4.954215 12.123228 43 H 4.151322 2.778053 2.083234 5.078750 12.379430 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481924 2.538651 0.000000 14 C 4.070938 3.611991 1.516216 0.000000 15 C 4.720773 4.144335 2.695858 1.567884 0.000000 16 C 5.116661 5.057485 3.898218 2.589664 1.478453 17 C 5.835202 5.739891 4.984260 3.819893 2.449582 18 C 6.398216 5.872292 5.301033 4.368241 2.816615 19 C 5.875115 4.962038 4.502878 3.884362 2.437483 20 C 4.942822 3.921958 3.175984 2.672388 1.468807 21 C 5.500437 4.800238 2.594264 1.467412 1.580338 22 C 6.623086 6.177075 3.871058 2.617146 2.687384 23 C 8.502895 8.397760 6.064530 4.789425 4.902339 24 C 8.808823 8.382858 6.024522 4.833311 4.740917 25 C 10.211248 9.655272 7.301229 6.185123 5.972885 26 C 11.292288 10.882475 8.499216 7.339272 7.181635 27 C 12.584962 12.072769 9.697097 8.585155 8.355225 28 C 12.903031 12.175728 9.859075 8.844172 8.507859 29 C 11.977705 11.100361 8.854927 7.920830 7.522832 30 C 10.613768 9.797314 7.528308 6.552855 6.197658 31 C 14.299506 13.511044 11.215512 10.236606 9.863271 32 H 1.080588 3.137168 4.464565 4.892171 5.500709 33 H 3.150937 1.079888 2.879963 4.054609 4.431505 34 H 5.195543 5.483769 4.174834 2.766742 2.218538 35 H 7.454261 6.919446 6.345263 5.377751 3.813568 36 H 5.973416 4.902864 2.750880 2.174988 2.208851 37 H 9.268137 9.315253 7.001989 5.728586 5.882034 38 H 11.217628 11.003704 8.618437 7.404175 7.350311 39 H 13.432662 13.014001 10.621127 9.482159 9.287494 40 H 12.408056 11.373839 9.223579 8.393286 7.924424 41 H 9.942572 8.981481 6.797410 5.919157 5.502591 42 H 4.148687 2.668287 1.085138 2.174760 2.907591 43 H 3.892954 3.180775 1.092713 2.117073 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436843 2.723986 2.345461 1.333395 0.000000 21 C 2.639016 3.742885 4.083301 3.661891 2.647707 22 C 3.118586 4.179319 4.711232 4.633639 3.880059 23 C 4.785106 5.670369 6.419450 6.697106 6.157757 24 C 4.862195 5.630179 6.080325 6.236533 5.774580 25 C 6.107527 6.701759 6.966333 7.141216 6.828499 26 C 7.155338 7.721669 8.096205 8.395768 8.118479 27 C 8.360348 8.825420 9.067422 9.361571 9.174831 28 C 8.658426 9.038587 9.058685 9.245242 9.130791 29 C 7.822771 8.191557 8.070233 8.128011 8.011587 30 C 6.521316 6.991141 6.966328 7.000551 6.782553 31 C 10.017927 10.326408 10.263179 10.451564 10.406385 32 H 5.664180 6.313797 7.002100 6.630695 5.799017 33 H 5.513567 6.103172 5.986495 4.899263 3.914122 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160186 3.324116 36 H 3.477874 4.397052 4.403381 3.725548 2.718673 37 H 5.620884 6.455972 7.292203 7.671046 7.171171 38 H 7.190465 7.817419 8.373474 8.753971 8.426539 39 H 9.207500 9.664791 9.977508 10.338950 10.161613 40 H 8.326810 8.617500 8.319525 8.282274 8.232249 41 H 5.995633 6.454837 6.287116 6.171820 5.937351 42 H 4.304573 5.236324 5.258080 4.251396 2.951242 43 H 4.680610 5.870448 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727194 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447316 6.306967 5.211398 4.269122 2.794660 29 C 6.478485 5.512616 4.953629 3.762253 2.420054 30 C 5.119992 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331669 7.342578 9.050862 9.478897 10.911789 33 H 5.010778 6.458550 8.787045 8.609332 9.786105 34 H 2.952531 3.073441 4.322287 4.697496 6.032307 35 H 4.929632 5.373532 6.847111 6.424956 7.131723 36 H 1.084757 2.125536 4.475280 3.907784 4.939644 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307007 4.852687 2.724118 2.737091 2.160555 39 H 8.228582 6.869517 5.064322 4.650178 3.402004 40 H 6.932018 6.144197 5.894674 4.629250 3.402383 41 H 4.457816 3.726086 4.039108 2.673875 2.143522 42 H 2.759962 4.148526 6.475287 6.207019 7.351360 43 H 3.057993 4.073603 6.035689 6.087496 7.361208 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247797 13.643870 12.776498 11.402058 33 H 11.074164 12.194509 12.175130 11.023442 9.775702 34 H 6.937772 8.214778 8.683334 7.987345 6.667147 35 H 8.197024 9.055455 8.979555 8.023219 7.045293 36 H 6.270538 7.329569 7.304637 6.205443 4.916304 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631814 9.740128 9.747479 8.640678 7.374689 43 H 8.487251 9.693053 9.916858 8.980036 7.666218 31 32 33 34 35 31 C 0.000000 32 H 15.054563 0.000000 33 H 13.461925 4.166375 0.000000 34 H 10.073653 5.610199 6.085518 0.000000 35 H 10.098402 8.024377 6.979168 4.187780 0.000000 36 H 8.618704 6.901074 4.882450 3.961575 5.184243 37 H 6.628427 9.736954 9.759671 5.032450 7.664705 38 H 4.579120 11.772928 11.295730 6.813279 8.525042 39 H 2.673590 14.052629 13.176765 8.982326 9.940514 40 H 2.673766 13.255390 11.196502 8.610588 8.217016 41 H 4.593570 10.783078 8.885484 6.288062 6.415933 42 H 11.049997 5.198644 2.576485 4.789559 6.248639 43 H 11.272265 4.796757 3.545964 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633911 2.243084 0.000000 39 H 8.333147 4.693646 2.450829 0.000000 40 H 6.514052 6.336646 4.950902 4.297927 0.000000 41 H 4.097594 4.789921 4.289912 4.949499 2.475390 42 H 2.495334 7.476809 8.882166 10.717046 8.887186 43 H 3.194332 6.906357 8.551018 10.577600 9.394255 41 42 43 41 H 0.000000 42 H 6.536226 0.000000 43 H 7.009936 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201938 0.0637634 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3963071623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000041 -0.000043 0.000027 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 584. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3306 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2502 1383. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001045 0.000000058 -0.000000511 2 9 0.000000499 0.000001789 -0.000000499 3 9 0.000001203 -0.000000105 0.000000760 4 8 -0.000000452 -0.000000280 -0.000000249 5 1 -0.000000486 0.000000008 -0.000000183 6 7 0.000000867 -0.000000148 0.000000053 7 7 0.000000158 0.000000163 0.000000001 8 7 0.000000137 -0.000000323 0.000000179 9 7 -0.000000290 -0.000000286 0.000000084 10 7 -0.000000487 -0.000000941 -0.000000878 11 6 0.000000226 -0.000000213 0.000000290 12 6 0.000001137 -0.000000676 0.000001265 13 6 0.000000250 -0.000000748 0.000000505 14 6 0.000000140 0.000000230 -0.000000002 15 6 0.000000560 0.000000046 -0.000000072 16 6 0.000000344 0.000000945 -0.000000176 17 6 0.000000840 0.000001698 -0.000000174 18 6 0.000001269 0.000000989 0.000000112 19 6 0.000001500 0.000000797 0.000000360 20 6 0.000001292 0.000000551 0.000000302 21 6 0.000000036 -0.000000426 0.000000531 22 6 -0.000000207 -0.000000115 -0.000000163 23 6 -0.000001039 0.000000164 -0.000000509 24 6 -0.000000787 -0.000000072 -0.000000395 25 6 -0.000000692 -0.000000166 -0.000000219 26 6 -0.000001118 -0.000000056 -0.000000587 27 6 -0.000001098 -0.000000016 -0.000000444 28 6 -0.000000781 -0.000000544 -0.000000150 29 6 -0.000000280 -0.000000502 0.000000198 30 6 -0.000000267 -0.000000610 -0.000000014 31 6 -0.000000751 -0.000000052 0.000000646 32 1 0.000000179 0.000000361 -0.000000141 33 1 0.000001193 -0.000000596 0.000000787 34 1 -0.000000138 0.000000892 -0.000000432 35 1 0.000001595 0.000001658 0.000000155 36 1 0.000000351 -0.000000451 0.000000330 37 1 -0.000001589 0.000000115 -0.000000830 38 1 -0.000001563 -0.000000038 -0.000000759 39 1 -0.000001520 -0.000000141 -0.000000668 40 1 0.000000132 -0.000000650 0.000000310 41 1 0.000000119 -0.000000450 0.000000229 42 1 0.000000590 -0.000000842 0.000000629 43 1 -0.000000031 -0.000001018 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001789 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 0.000000893 RMS 0.000000095 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 93 DE= 4.73D-11 DEPred=-3.98D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00176 0.00247 0.00339 0.00948 Eigenvalues --- 0.01240 0.01500 0.01527 0.01547 0.01825 Eigenvalues --- 0.01857 0.01936 0.01980 0.02052 0.02107 Eigenvalues --- 0.02128 0.02161 0.02170 0.02179 0.02210 Eigenvalues --- 0.02225 0.02234 0.02240 0.02255 0.02394 Eigenvalues --- 0.02454 0.02536 0.02592 0.02638 0.02838 Eigenvalues --- 0.02949 0.03700 0.04144 0.05311 0.05658 Eigenvalues --- 0.05730 0.05869 0.06664 0.06763 0.07550 Eigenvalues --- 0.07985 0.08496 0.09171 0.10406 0.12632 Eigenvalues --- 0.13045 0.14353 0.15809 0.15909 0.15938 Eigenvalues --- 0.15994 0.16002 0.16010 0.16019 0.16125 Eigenvalues --- 0.16805 0.17690 0.19894 0.20695 0.21166 Eigenvalues --- 0.22026 0.22643 0.22888 0.23047 0.23968 Eigenvalues --- 0.24331 0.24345 0.24394 0.24680 0.25013 Eigenvalues --- 0.25263 0.25837 0.26055 0.27198 0.28478 Eigenvalues --- 0.29353 0.30042 0.30894 0.31970 0.32462 Eigenvalues --- 0.33358 0.34231 0.34433 0.35026 0.35083 Eigenvalues --- 0.35303 0.35354 0.35408 0.35473 0.35477 Eigenvalues --- 0.35533 0.35656 0.35736 0.35855 0.35968 Eigenvalues --- 0.36068 0.36292 0.36878 0.40646 0.42406 Eigenvalues --- 0.42761 0.43713 0.44065 0.46056 0.46510 Eigenvalues --- 0.46928 0.48002 0.48424 0.49339 0.50124 Eigenvalues --- 0.51154 0.51741 0.52510 0.52879 0.53556 Eigenvalues --- 0.54723 0.56453 0.57196 0.59262 0.61043 Eigenvalues --- 0.65062 0.67949 1.35838 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-9.13503957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43295 0.56705 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90189 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11364 -0.00000 0.00000 -0.00000 0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94074 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.14000 -0.00000 -0.00001 -0.00000 -0.00001 3.13999 D5 -0.81321 -0.00000 -0.00001 -0.00000 -0.00001 -0.81322 D6 1.73371 -0.00000 -0.00001 -0.00000 -0.00001 1.73369 D7 2.95471 -0.00000 -0.00001 -0.00000 -0.00001 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00001 -3.12955 D19 0.01007 -0.00000 -0.00001 -0.00000 -0.00001 0.01006 D20 -0.87107 0.00000 0.00001 -0.00000 0.00001 -0.87105 D21 -3.02770 0.00000 0.00001 0.00000 0.00001 -3.02769 D22 1.18538 0.00000 0.00001 0.00000 0.00001 1.18539 D23 2.25187 0.00000 0.00002 0.00000 0.00002 2.25189 D24 0.09524 0.00000 0.00002 0.00000 0.00002 0.09526 D25 -1.97487 0.00000 0.00002 0.00000 0.00002 -1.97485 D26 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00001 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00001 -1.35012 D32 -2.65868 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76448 0.00000 0.00000 0.00000 0.00001 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00001 2.85957 D38 1.55101 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10047 0.00000 -0.00000 0.00000 -0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 -0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04261 -0.00000 0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 0.00000 1.19204 D58 -2.07981 0.00000 0.00000 -0.00000 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69570 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09146 0.00000 0.00002 -0.00002 0.00001 -0.09145 D76 3.02306 0.00000 0.00002 -0.00001 0.00001 3.02307 D77 1.24746 0.00000 0.00002 -0.00002 0.00001 1.24747 D78 -1.92121 0.00000 0.00002 -0.00001 0.00001 -1.92120 D79 -2.68802 0.00000 0.00002 -0.00002 0.00000 -2.68801 D80 0.42650 0.00000 0.00002 -0.00001 0.00000 0.42650 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00001 0.00000 -0.00001 -3.13557 D83 3.14001 0.00000 0.00001 0.00000 0.00001 3.14002 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D85 3.14152 0.00000 0.00007 0.00001 0.00007 3.14159 D86 -0.00009 0.00000 0.00007 0.00001 0.00007 -0.00001 D87 -0.00077 0.00000 0.00007 0.00001 0.00008 -0.00069 D88 3.14081 0.00000 0.00007 0.00001 0.00008 3.14089 D89 -3.14150 0.00000 0.00001 -0.00000 0.00001 -3.14149 D90 0.00028 0.00000 0.00001 0.00000 0.00001 0.00029 D91 0.00011 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14130 -0.00000 0.00001 0.00000 0.00001 -3.14129 D93 -3.14144 -0.00000 -0.00001 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14118 0.00000 -0.00001 -0.00000 -0.00001 3.14118 D100 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.758659D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732403 5.276457 7.318753 2 9 0 -1.124401 7.878653 3.771693 3 9 0 3.833910 9.718411 3.960069 4 8 0 3.139082 5.677529 4.877593 5 1 0 3.376435 5.429724 3.957993 6 7 0 5.319181 7.406065 0.969685 7 7 0 4.495533 6.001706 2.519293 8 7 0 4.997241 7.113011 3.110266 9 7 0 2.016824 7.547596 8.471755 10 7 0 -0.447605 9.373934 15.437986 11 6 0 4.708926 6.227686 1.237386 12 6 0 5.478518 7.936218 2.169413 13 6 0 4.933962 7.260267 4.555056 14 6 0 3.530268 6.987465 5.059170 15 6 0 2.380713 8.044582 4.920309 16 6 0 1.044448 7.520377 4.566151 17 6 0 0.090670 8.348000 4.105390 18 6 0 0.283281 9.778559 4.194071 19 6 0 1.558765 10.217507 4.182661 20 6 0 2.589515 9.395961 4.384052 21 6 0 3.039296 7.615334 6.291252 22 6 0 2.290171 6.928061 7.363099 23 6 0 1.089525 5.482307 8.895296 24 6 0 1.332970 6.743738 9.357237 25 6 0 0.942547 7.293533 10.668606 26 6 0 0.246889 6.522319 11.606532 27 6 0 -0.112779 7.051950 12.832774 28 6 0 0.221347 8.374054 13.142970 29 6 0 0.916034 9.154746 12.215165 30 6 0 1.270575 8.614364 10.991028 31 6 0 -0.148877 8.927340 14.412721 32 1 0 4.414316 5.518354 0.477304 33 1 0 5.925149 8.892228 2.399033 34 1 0 0.837595 6.466751 4.694154 35 1 0 -0.579382 10.398753 4.431417 36 1 0 3.646286 8.420509 6.691192 37 1 0 0.579796 4.667508 9.386896 38 1 0 -0.019864 5.496019 11.383243 39 1 0 -0.651482 6.446418 13.552198 40 1 0 1.174823 10.179356 12.455861 41 1 0 1.808616 9.212716 10.266920 42 1 0 5.278468 8.256984 4.810784 43 1 0 5.595313 6.522947 5.016572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245416 0.000000 3 F 5.952145 5.291979 0.000000 4 O 2.845851 4.923947 4.201590 0.000000 5 H 3.744468 5.127328 4.313017 0.981533 0.000000 6 N 7.596767 7.042325 4.061450 4.797126 4.075558 7 N 5.585310 6.055997 4.040727 2.739823 1.910341 8 N 5.634133 6.204692 2.977183 2.938844 2.485781 9 N 2.562885 5.662816 5.326307 4.204119 5.167976 10 N 9.352203 11.781185 12.255309 11.749453 12.726756 11 C 6.837218 6.570853 4.512629 4.002273 3.132727 12 C 6.900971 6.794789 3.014531 4.231888 3.728308 13 C 4.671563 6.140019 2.758006 2.414681 2.476543 14 C 3.356423 4.910984 2.959440 1.379105 1.913847 15 C 3.719591 3.692246 2.415687 2.485939 2.958885 16 C 3.617357 2.337399 3.602747 2.807236 3.190431 17 C 4.738708 1.344633 3.988858 4.125594 4.397080 18 C 5.668554 2.402002 3.558839 5.043932 5.341881 19 C 5.854843 3.583087 2.339856 4.857132 5.126135 20 C 5.130051 4.058371 1.353608 3.791088 4.065932 21 C 2.869507 4.873796 3.238635 2.400724 3.214755 22 C 1.743808 5.045902 4.663667 2.908989 3.875529 23 C 1.714979 6.074146 7.059227 4.514503 5.441478 24 C 2.543202 6.206852 6.650774 4.946317 5.920660 25 C 3.989234 7.223715 7.697043 6.400944 7.377664 26 C 4.705739 8.068754 9.030510 7.372725 8.335945 27 C 6.079597 9.154781 10.070315 8.703364 9.673054 28 C 6.767562 9.480364 9.959094 9.170653 10.148273 29 C 6.299400 8.779751 8.773729 8.418608 9.386707 30 C 4.984026 7.641726 7.564653 7.034942 8.002509 31 C 8.197106 10.736986 11.213666 10.596727 11.574216 32 H 7.352319 6.863046 5.486984 4.584113 3.633214 33 H 7.406521 7.253115 2.737278 4.923385 4.573317 34 H 3.017614 2.587245 4.482195 2.439951 2.839554 35 H 6.318146 2.661426 4.490231 6.026276 6.368977 36 H 3.733878 5.619301 3.029651 3.327212 4.060541 37 H 2.444696 6.689263 8.096377 5.282415 6.154279 38 H 4.431561 8.051872 9.369294 7.234320 8.165390 39 H 6.775512 9.896123 11.083033 9.497808 10.454978 40 H 7.123146 9.273319 8.914129 9.030777 9.980975 41 H 4.918499 7.250537 6.643336 6.581226 7.521412 42 H 5.267640 6.497659 2.224012 3.351869 3.512603 43 H 4.666459 6.967225 3.798648 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149579 0.000000 10 N 15.699047 14.237246 13.664948 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200963 14.602774 13 C 3.608953 2.433214 1.453653 4.892115 12.323434 14 C 4.483228 2.890404 2.442540 3.774917 11.368312 15 C 4.964850 3.796141 3.315163 3.604466 10.972150 16 C 5.587574 4.290219 4.232035 4.024922 11.129182 17 C 6.169054 5.236756 5.156541 4.838993 11.391664 18 C 6.433171 5.900217 5.522789 5.126495 11.274908 19 C 5.689302 5.400405 4.755108 5.072925 11.463833 20 C 4.802986 4.316388 3.554088 4.522582 11.463596 21 C 5.793164 4.353401 3.768893 2.409280 9.945547 22 C 7.090778 5.402241 5.044702 1.299100 8.870261 23 C 9.187282 7.247350 7.169101 2.303191 7.766230 24 C 9.310187 7.570330 7.251751 1.377650 6.860313 25 C 10.641272 8.983532 8.579140 2.458612 5.385868 26 C 11.817431 10.044896 9.751990 3.743085 4.826393 27 C 13.052374 11.344930 10.983770 4.878458 3.505831 28 C 13.233056 11.694409 11.182778 5.072180 2.591208 29 C 12.202722 10.805759 10.184505 4.219928 3.506298 30 C 10.875593 9.433803 8.845819 2.835774 4.827477 31 C 14.592092 13.098989 12.550689 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589356 16.196474 33 H 2.149166 3.226977 2.128962 7.345815 14.520962 34 H 5.902423 4.280981 4.497667 4.102326 11.204168 35 H 7.465442 6.981762 6.606078 5.585133 11.054962 36 H 6.046762 4.896588 4.044461 2.566618 9.704399 37 H 10.040464 8.017297 8.055457 3.346257 7.734449 38 H 11.857314 9.960630 9.809595 4.102905 5.626911 39 H 13.960279 12.182550 11.890600 5.843231 3.488282 40 H 12.521945 11.278975 10.552418 4.848529 3.489132 41 H 10.100824 8.806579 8.111337 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954217 12.123239 43 H 4.151319 2.778059 2.083235 5.078757 12.379453 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611995 1.516216 0.000000 15 C 4.720764 4.144342 2.695857 1.567883 0.000000 16 C 5.116652 5.057495 3.898218 2.589665 1.478453 17 C 5.835192 5.739902 4.984260 3.819893 2.449582 18 C 6.398204 5.872303 5.301032 4.368240 2.816614 19 C 5.875103 4.962047 4.502877 3.884361 2.437483 20 C 4.942811 3.921966 3.175983 2.672388 1.468807 21 C 5.500436 4.800243 2.594265 1.467412 1.580339 22 C 6.623085 6.177079 3.871059 2.617146 2.687385 23 C 8.502896 8.397764 6.064530 4.789424 4.902340 24 C 8.808823 8.382863 6.024523 4.833311 4.740916 25 C 10.211247 9.655277 7.301233 6.185123 5.972882 26 C 11.292288 10.882475 8.499208 7.339270 7.181648 27 C 12.584962 12.072771 9.697093 8.585154 8.355233 28 C 12.903030 12.175734 9.859083 8.844173 8.507852 29 C 11.977702 11.100370 8.854946 7.920833 7.522810 30 C 10.613765 9.797324 7.528327 6.552858 6.197635 31 C 14.299504 13.511050 11.215522 10.236607 9.863263 32 H 1.080588 3.137168 4.464566 4.892170 5.500697 33 H 3.150937 1.079888 2.879962 4.054616 4.431519 34 H 5.195537 5.483778 4.174834 2.766743 2.218538 35 H 7.454249 6.919458 6.345262 5.377749 3.813567 36 H 5.973415 4.902867 2.750882 2.174988 2.208851 37 H 9.268138 9.315256 7.001988 5.728586 5.882034 38 H 11.217630 11.003701 8.618417 7.404171 7.350337 39 H 13.432662 13.014000 10.621116 9.482156 9.287510 40 H 12.408053 11.373851 9.223607 8.393291 7.924391 41 H 9.942569 8.981495 6.797443 5.919162 5.502552 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892956 3.180769 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639016 3.742885 4.083299 3.661889 2.647706 22 C 3.118586 4.179318 4.711229 4.633637 3.880059 23 C 4.785107 5.670370 6.419449 6.697106 6.157757 24 C 4.862192 5.630174 6.080318 6.236528 5.774578 25 C 6.107520 6.701746 6.966318 7.141207 6.828494 26 C 7.155360 7.721699 8.096234 8.395790 8.118493 27 C 8.360362 8.825438 9.067439 9.361584 9.174839 28 C 8.658411 9.038562 9.058656 9.245222 9.130780 29 C 7.822728 8.191491 8.070159 8.127957 8.011558 30 C 6.521271 6.991075 6.966256 7.000498 6.782523 31 C 10.017909 10.326378 10.263144 10.451540 10.406372 32 H 5.664166 6.313780 7.002082 6.630677 5.799001 33 H 5.513585 6.103194 5.986519 4.899286 3.914141 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397049 4.403375 3.725544 2.718670 37 H 5.620884 6.455971 7.292200 7.671044 7.171170 38 H 7.190517 7.817490 8.373544 8.754022 8.426570 39 H 9.207530 9.664832 9.977549 10.338981 10.161632 40 H 8.326746 8.617402 8.319415 8.282192 8.232203 41 H 5.995559 6.454729 6.286996 6.171729 5.937298 42 H 4.304574 5.236326 5.258081 4.251397 2.951243 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102820 4.727193 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419854 28 C 7.447316 6.306967 5.211398 4.269123 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331666 7.342576 9.050863 9.478895 10.911786 33 H 5.010786 6.458557 8.787050 8.609339 9.786112 34 H 2.952533 3.073442 4.322290 4.697495 6.032302 35 H 4.929629 5.373527 6.847109 6.424945 7.131703 36 H 1.084757 2.125537 4.475280 3.907785 4.939646 37 H 4.931716 3.482993 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932018 6.144197 5.894674 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148526 6.475285 6.207020 7.351363 43 H 3.057996 4.073606 6.035690 6.087502 7.361217 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926236 13.247797 13.643866 12.776490 11.402051 33 H 11.074166 12.194513 12.175140 11.023457 9.775717 34 H 6.937794 8.214791 8.683320 7.987307 6.667108 35 H 8.197057 9.055473 8.979517 8.023126 7.045202 36 H 6.270534 7.329567 7.304642 6.205454 4.916316 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631804 9.740122 9.747487 8.640699 7.374709 43 H 8.487238 9.693047 9.916876 8.980076 7.666257 31 32 33 34 35 31 C 0.000000 32 H 15.054559 0.000000 33 H 13.461936 4.166375 0.000000 34 H 10.073637 5.610188 6.085534 0.000000 35 H 10.098357 8.024358 6.979192 4.187780 0.000000 36 H 8.618709 6.901071 4.882455 3.961575 5.184236 37 H 6.628427 9.736956 9.759677 5.032450 7.664700 38 H 4.579120 11.772933 11.295727 6.813330 8.525124 39 H 2.673591 14.052632 13.176766 8.982355 9.940563 40 H 2.673766 13.255380 11.196522 8.610532 8.216877 41 H 4.593569 10.783068 8.885505 6.287998 6.415786 42 H 11.050006 5.198644 2.576485 4.789560 6.248640 43 H 11.272286 4.796761 3.545955 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633901 2.243084 0.000000 39 H 8.333141 4.693646 2.450829 0.000000 40 H 6.514068 6.336646 4.950902 4.297927 0.000000 41 H 4.097615 4.789922 4.289912 4.949499 2.475389 42 H 2.495335 7.476808 8.882144 10.717032 8.887217 43 H 3.194339 6.906359 8.550982 10.577580 9.394311 41 42 43 41 H 0.000000 42 H 6.536262 0.000000 43 H 7.009998 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201945 0.0637635 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3968213872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000038 0.000032 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 2310 2098. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3307 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000985 0.000000069 -0.000000494 2 9 0.000000656 0.000001936 -0.000000449 3 9 0.000001268 -0.000000138 0.000000676 4 8 -0.000000453 -0.000000001 -0.000000242 5 1 -0.000000400 0.000000074 -0.000000185 6 7 0.000000867 -0.000000144 0.000000374 7 7 0.000000090 -0.000000035 0.000000067 8 7 0.000000347 -0.000000458 0.000000341 9 7 -0.000000311 -0.000000219 -0.000000034 10 7 -0.000000674 -0.000000539 -0.000000042 11 6 0.000000312 0.000000018 0.000000186 12 6 0.000000957 -0.000000477 0.000000709 13 6 0.000000298 -0.000000639 0.000000374 14 6 0.000000024 -0.000000358 0.000000083 15 6 0.000000620 0.000000429 0.000000167 16 6 0.000000307 0.000000880 -0.000000204 17 6 0.000000667 0.000001396 -0.000000217 18 6 0.000001345 0.000001282 0.000000119 19 6 0.000001495 0.000000694 0.000000411 20 6 0.000001171 0.000000368 0.000000346 21 6 0.000000127 -0.000000216 0.000000156 22 6 -0.000000337 -0.000000128 -0.000000088 23 6 -0.000001140 0.000000066 -0.000000544 24 6 -0.000000736 -0.000000151 -0.000000323 25 6 -0.000000717 -0.000000227 -0.000000251 26 6 -0.000001168 -0.000000128 -0.000000489 27 6 -0.000001155 -0.000000173 -0.000000462 28 6 -0.000000697 -0.000000395 -0.000000155 29 6 -0.000000233 -0.000000510 0.000000118 30 6 -0.000000244 -0.000000400 0.000000059 31 6 -0.000000614 -0.000000531 -0.000000204 32 1 0.000000184 0.000000317 -0.000000050 33 1 0.000001247 -0.000000640 0.000000845 34 1 -0.000000108 0.000000912 -0.000000418 35 1 0.000001536 0.000001582 0.000000101 36 1 0.000000375 -0.000000561 0.000000400 37 1 -0.000001576 0.000000171 -0.000000812 38 1 -0.000001577 0.000000037 -0.000000753 39 1 -0.000001542 -0.000000120 -0.000000683 40 1 0.000000170 -0.000000660 0.000000330 41 1 0.000000134 -0.000000497 0.000000261 42 1 0.000000600 -0.000000868 0.000000625 43 1 -0.000000129 -0.000001019 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000029 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 94 DE= -3.41D-11 DEPred=-3.76D-11 R= 9.07D-01 Trust test= 9.07D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00179 0.00262 0.00359 0.00952 Eigenvalues --- 0.01219 0.01505 0.01531 0.01542 0.01825 Eigenvalues --- 0.01860 0.01934 0.01980 0.02049 0.02107 Eigenvalues --- 0.02128 0.02162 0.02171 0.02184 0.02211 Eigenvalues --- 0.02225 0.02234 0.02241 0.02255 0.02396 Eigenvalues --- 0.02461 0.02537 0.02594 0.02640 0.02845 Eigenvalues --- 0.02947 0.03700 0.04192 0.05315 0.05656 Eigenvalues --- 0.05729 0.05881 0.06653 0.06764 0.07552 Eigenvalues --- 0.08013 0.08527 0.09164 0.10339 0.12579 Eigenvalues --- 0.13031 0.14431 0.15815 0.15919 0.15939 Eigenvalues --- 0.15997 0.16003 0.16011 0.16020 0.16122 Eigenvalues --- 0.16808 0.17655 0.19922 0.20671 0.21177 Eigenvalues --- 0.22030 0.22678 0.22914 0.23075 0.23972 Eigenvalues --- 0.24292 0.24334 0.24397 0.24675 0.25012 Eigenvalues --- 0.25256 0.25848 0.26077 0.27215 0.28463 Eigenvalues --- 0.29310 0.30075 0.30899 0.31944 0.32482 Eigenvalues --- 0.33361 0.34259 0.34425 0.35029 0.35080 Eigenvalues --- 0.35300 0.35356 0.35406 0.35471 0.35477 Eigenvalues --- 0.35551 0.35660 0.35735 0.35857 0.35968 Eigenvalues --- 0.36072 0.36292 0.36933 0.40650 0.42407 Eigenvalues --- 0.42762 0.43850 0.44173 0.46059 0.46473 Eigenvalues --- 0.46926 0.47985 0.48439 0.49303 0.50111 Eigenvalues --- 0.51163 0.51700 0.52518 0.52858 0.53545 Eigenvalues --- 0.54756 0.56461 0.57186 0.59267 0.61072 Eigenvalues --- 0.65065 0.68054 1.36090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.79481201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71876 0.28124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10752 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11364 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00001 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00001 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00001 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00001 0.00001 -0.87105 D21 -3.02769 0.00000 -0.00000 0.00001 0.00001 -3.02768 D22 1.18539 0.00000 -0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 -0.00001 0.00002 0.00001 2.25190 D24 0.09526 0.00000 -0.00001 0.00002 0.00001 0.09527 D25 -1.97485 0.00000 -0.00001 0.00002 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 -0.00000 2.32128 D52 -0.80588 0.00000 0.00000 -0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 0.00000 0.00000 3.04261 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07981 0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09145 0.00000 -0.00000 0.00003 0.00003 -0.09142 D76 3.02307 0.00000 -0.00000 0.00003 0.00003 3.02309 D77 1.24747 0.00000 -0.00000 0.00003 0.00002 1.24749 D78 -1.92120 0.00000 -0.00000 0.00002 0.00002 -1.92118 D79 -2.68801 0.00000 -0.00000 0.00002 0.00002 -2.68799 D80 0.42650 0.00000 -0.00000 0.00002 0.00002 0.42652 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 0.00000 -0.00000 -0.00000 -3.13557 D83 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 3.14159 -0.00000 -0.00002 -0.00000 -0.00003 3.14157 D86 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 D87 -0.00069 -0.00000 -0.00002 -0.00000 -0.00003 -0.00071 D88 3.14089 -0.00000 -0.00002 -0.00000 -0.00002 3.14087 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00028 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00011 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.408416D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732454 5.276440 7.318770 2 9 0 -1.124406 7.878658 3.771746 3 9 0 3.833910 9.718406 3.960061 4 8 0 3.139088 5.677525 4.877589 5 1 0 3.376431 5.429724 3.957986 6 7 0 5.319165 7.406070 0.969668 7 7 0 4.495510 6.001715 2.519276 8 7 0 4.997233 7.113011 3.110251 9 7 0 2.016837 7.547592 8.471756 10 7 0 -0.447661 9.373952 15.437956 11 6 0 4.708898 6.227697 1.237369 12 6 0 5.478514 7.936217 2.169398 13 6 0 4.933967 7.260263 4.555042 14 6 0 3.530277 6.987460 5.059168 15 6 0 2.380723 8.044580 4.920320 16 6 0 1.044453 7.520377 4.566177 17 6 0 0.090670 8.348002 4.105429 18 6 0 0.283285 9.778561 4.194110 19 6 0 1.558769 10.217506 4.182684 20 6 0 2.589521 9.395959 4.384061 21 6 0 3.039317 7.615326 6.291256 22 6 0 2.290198 6.928052 7.363105 23 6 0 1.089567 5.482293 8.895309 24 6 0 1.332991 6.743732 9.357240 25 6 0 0.942551 7.293532 10.668603 26 6 0 0.246874 6.522325 11.606520 27 6 0 -0.112809 7.051960 12.832755 28 6 0 0.221321 8.374062 13.142953 29 6 0 0.916027 9.154748 12.215158 30 6 0 1.270583 8.614362 10.991026 31 6 0 -0.148919 8.927354 14.412697 32 1 0 4.414275 5.518371 0.477286 33 1 0 5.925156 8.892221 2.399019 34 1 0 0.837600 6.466751 4.694182 35 1 0 -0.579373 10.398756 4.431469 36 1 0 3.646313 8.420500 6.691193 37 1 0 0.579849 4.667490 9.386914 38 1 0 -0.019885 5.496027 11.383228 39 1 0 -0.651528 6.446433 13.552172 40 1 0 1.174819 10.179357 12.455855 41 1 0 1.808638 9.212708 10.266925 42 1 0 5.278475 8.256979 4.810770 43 1 0 5.595321 6.522941 5.016550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313013 0.981533 0.000000 6 N 7.596770 7.042342 4.061444 4.797129 4.075561 7 N 5.585306 6.055993 4.040713 2.739821 1.910339 8 N 5.634129 6.204696 2.977176 2.938845 2.485782 9 N 2.562885 5.662782 5.326310 4.204121 5.167976 10 N 9.352203 11.781101 12.255309 11.749455 12.726757 11 C 6.837218 6.570858 4.512616 4.002274 3.132728 12 C 6.900972 6.794806 3.014530 4.231891 3.728311 13 C 4.671556 6.140021 2.758005 2.414682 2.476544 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958883 16 C 3.617370 2.337399 3.602746 2.807237 3.190430 17 C 4.738724 1.344633 3.988858 4.125595 4.397079 18 C 5.668569 2.402002 3.558839 5.043932 5.341880 19 C 5.854855 3.583086 2.339856 4.857132 5.126132 20 C 5.130060 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873794 3.238640 2.400725 3.214755 22 C 1.743808 5.045893 4.663671 2.908990 3.875529 23 C 1.714979 6.074137 7.059231 4.514502 5.441477 24 C 2.543202 6.206819 6.650777 4.946318 5.920660 25 C 3.989234 7.223664 7.697045 6.400945 7.377664 26 C 4.705738 8.068688 9.030509 7.372726 8.335945 27 C 6.079597 9.154705 10.070314 8.703365 9.673054 28 C 6.767562 9.480291 9.959095 9.170655 10.148274 29 C 6.299400 8.779691 8.773732 8.418610 9.386708 30 C 4.984026 7.641678 7.564657 7.034944 8.002510 31 C 8.197105 10.736907 11.213665 10.596729 11.574217 32 H 7.352319 6.863047 5.486969 4.584114 3.633214 33 H 7.406523 7.253139 2.737288 4.923389 4.573321 34 H 3.017626 2.587245 4.482195 2.439952 2.839555 35 H 6.318162 2.661426 4.490231 6.026277 6.368976 36 H 3.733875 5.619299 3.029660 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282413 6.154278 38 H 4.431560 8.051804 9.369292 7.234320 8.165389 39 H 6.775511 9.896040 11.083030 9.497809 10.454977 40 H 7.123146 9.273263 8.914133 9.030779 9.980977 41 H 4.918499 7.250503 6.643342 6.581228 7.521414 42 H 5.267632 6.497660 2.224015 3.351869 3.512604 43 H 4.666447 6.967226 3.798649 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149582 0.000000 10 N 15.699051 14.237248 13.664957 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602783 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483231 2.890401 2.442540 3.774918 11.368315 15 C 4.964855 3.796134 3.315162 3.604456 10.972131 16 C 5.587585 4.290214 4.232037 4.024900 11.129139 17 C 6.169067 5.236751 5.156544 4.838965 11.391600 18 C 6.433181 5.900209 5.522790 5.126468 11.274843 19 C 5.689307 5.400395 4.755106 5.072909 11.463791 20 C 4.802988 4.316377 3.554085 4.522574 11.463575 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402239 5.044702 1.299100 8.870261 23 C 9.187284 7.247347 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983531 8.579145 2.458612 5.385868 26 C 11.817434 10.044896 9.751995 3.743085 4.826393 27 C 13.052377 11.344931 10.983777 4.878459 3.505831 28 C 13.233060 11.694410 11.182786 5.072180 2.591208 29 C 12.202726 10.805759 10.184511 4.219928 3.506298 30 C 10.875597 9.433802 8.845824 2.835775 4.827476 31 C 14.592096 13.098990 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345823 14.520977 34 H 5.902436 4.280979 4.497671 4.102302 11.204124 35 H 7.465453 6.981754 6.606079 5.585102 11.054879 36 H 6.046763 4.896585 4.044461 2.566625 9.704409 37 H 10.040466 8.017294 8.055455 3.346257 7.734448 38 H 11.857316 9.960630 9.809601 4.102905 5.626911 39 H 13.960282 12.182551 11.890607 5.843231 3.488282 40 H 12.521950 11.278976 10.552424 4.848529 3.489132 41 H 10.100828 8.806579 8.111341 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123257 43 H 4.151317 2.778064 2.083236 5.078770 12.379484 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720762 4.144349 2.695856 1.567883 0.000000 16 C 5.116653 5.057507 3.898218 2.589664 1.478453 17 C 5.835194 5.739917 4.984261 3.819893 2.449582 18 C 6.398202 5.872316 5.301032 4.368240 2.816614 19 C 5.875097 4.962056 4.502876 3.884361 2.437483 20 C 4.942804 3.921972 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580338 22 C 6.623085 6.177083 3.871059 2.617146 2.687383 23 C 8.502895 8.397766 6.064529 4.789423 4.902340 24 C 8.808822 8.382867 6.024529 4.833311 4.740908 25 C 10.211246 9.655283 7.301242 6.185125 5.972869 26 C 11.292287 10.882482 8.499220 7.339271 7.181632 27 C 12.584961 12.072779 9.697106 8.585155 8.355215 28 C 12.903029 12.175742 9.859097 8.844175 8.507835 29 C 11.977702 11.100378 8.854959 7.920836 7.522796 30 C 10.613765 9.797331 7.528337 6.552860 6.197623 31 C 14.299503 13.511059 11.215538 10.236610 9.863245 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054621 4.431531 34 H 5.195542 5.483790 4.174835 2.766742 2.218538 35 H 7.454249 6.919470 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174988 2.208851 37 H 9.268137 9.315258 7.001986 5.728584 5.882036 38 H 11.217628 11.003708 8.618428 7.404172 7.350321 39 H 13.432661 13.014008 10.621131 9.482158 9.287490 40 H 12.408053 11.373860 9.223620 8.393294 7.924378 41 H 9.942569 8.981502 6.797451 5.919165 5.502544 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083297 3.661890 2.647708 22 C 3.118579 4.179310 4.711224 4.633635 3.880059 23 C 4.785103 5.670364 6.419446 6.697106 6.157759 24 C 4.862172 5.630148 6.080295 6.236515 5.774573 25 C 6.107491 6.701706 6.966281 7.141183 6.828483 26 C 7.155324 7.721648 8.096186 8.395759 8.118477 27 C 8.360322 8.825380 9.067383 9.361548 9.174821 28 C 8.658372 9.038506 9.058601 9.245187 9.130763 29 C 7.822696 8.191444 8.070112 8.127928 8.011544 30 C 6.521244 6.991037 6.966218 7.000475 6.782513 31 C 10.017868 10.326317 10.263083 10.451500 10.406353 32 H 5.664164 6.313778 7.002076 6.630667 5.798991 33 H 5.513601 6.103215 5.986540 4.899303 3.914155 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403375 3.725545 2.718674 37 H 5.620883 6.455969 7.292202 7.671047 7.171174 38 H 7.190479 7.817438 8.373496 8.753990 8.426553 39 H 9.207486 9.664769 9.977488 10.338941 10.161612 40 H 8.326716 8.617358 8.319370 8.282164 8.232190 41 H 5.995540 6.454701 6.286969 6.171714 5.937293 42 H 4.304574 5.236326 5.258080 4.251396 2.951242 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342575 9.050861 9.478893 10.911783 33 H 5.010792 6.458563 8.787054 8.609346 9.786122 34 H 2.952530 3.073433 4.322281 4.697472 6.032271 35 H 4.929626 5.373520 6.847105 6.424918 7.131656 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894673 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759961 4.148526 6.475284 6.207025 7.351373 43 H 3.057995 4.073607 6.035689 6.087512 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247792 13.643861 12.776486 11.402047 33 H 11.074176 12.194525 12.175153 11.023470 9.775728 34 H 6.937756 8.214750 8.683281 7.987275 6.667080 35 H 8.196997 9.055404 8.979446 8.023066 7.045155 36 H 6.270541 7.329576 7.304651 6.205463 4.916324 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631817 9.740137 9.747502 8.640712 7.374720 43 H 8.487261 9.693073 9.916902 8.980098 7.666275 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073595 5.610191 6.085550 0.000000 35 H 10.098279 8.024353 6.979212 4.187780 0.000000 36 H 8.618718 6.901069 4.882460 3.961573 5.184234 37 H 6.628427 9.736955 9.759680 5.032445 7.664701 38 H 4.579120 11.772928 11.295737 6.813290 8.525065 39 H 2.673591 14.052626 13.176778 8.982310 9.940487 40 H 2.673766 13.255376 11.196535 8.610502 8.216819 41 H 4.593569 10.783066 8.885516 6.287978 6.415751 42 H 11.050024 5.198643 2.576484 4.789560 6.248637 43 H 11.272315 4.796764 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633908 2.243084 0.000000 39 H 8.333151 4.693645 2.450829 0.000000 40 H 6.514077 6.336645 4.950902 4.297927 0.000000 41 H 4.097622 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476806 8.882156 10.717048 8.887231 43 H 3.194337 6.906355 8.551005 10.577609 9.394333 41 42 43 41 H 0.000000 42 H 6.536270 0.000000 43 H 7.010011 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975678094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000042 -0.000026 0.000018 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3269 2668. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001027 0.000000155 -0.000000563 2 9 0.000000521 0.000001899 -0.000000514 3 9 0.000001359 -0.000000091 0.000000676 4 8 -0.000000458 0.000000044 -0.000000107 5 1 -0.000000377 0.000000065 -0.000000289 6 7 0.000000856 -0.000000171 0.000000648 7 7 0.000000052 -0.000000269 0.000000072 8 7 0.000000516 -0.000000357 0.000000386 9 7 -0.000000206 -0.000000276 -0.000000027 10 7 -0.000000558 -0.000000649 -0.000000232 11 6 0.000000414 0.000000116 0.000000065 12 6 0.000000823 -0.000000358 0.000000425 13 6 0.000000177 -0.000000706 0.000000407 14 6 0.000000115 -0.000000082 0.000000110 15 6 0.000000266 0.000000179 0.000000065 16 6 0.000000419 0.000000902 -0.000000154 17 6 0.000000952 0.000001321 -0.000000128 18 6 0.000001238 0.000001266 0.000000082 19 6 0.000001532 0.000000830 0.000000384 20 6 0.000001167 0.000000212 0.000000527 21 6 0.000000088 -0.000000265 0.000000134 22 6 -0.000000371 -0.000000157 -0.000000130 23 6 -0.000001246 0.000000051 -0.000000610 24 6 -0.000000685 -0.000000084 -0.000000237 25 6 -0.000000739 -0.000000208 -0.000000247 26 6 -0.000001164 -0.000000106 -0.000000533 27 6 -0.000001166 -0.000000368 -0.000000513 28 6 -0.000000636 -0.000000434 -0.000000238 29 6 -0.000000161 -0.000000444 -0.000000032 30 6 -0.000000254 -0.000000430 0.000000014 31 6 -0.000000807 -0.000000300 0.000000280 32 1 0.000000216 0.000000295 -0.000000006 33 1 0.000001236 -0.000000691 0.000000847 34 1 -0.000000090 0.000001035 -0.000000440 35 1 0.000001515 0.000001593 0.000000075 36 1 0.000000369 -0.000000559 0.000000382 37 1 -0.000001574 0.000000168 -0.000000799 38 1 -0.000001529 0.000000035 -0.000000725 39 1 -0.000001496 -0.000000132 -0.000000617 40 1 0.000000140 -0.000000622 0.000000353 41 1 0.000000082 -0.000000490 0.000000246 42 1 0.000000611 -0.000000868 0.000000625 43 1 -0.000000122 -0.000001048 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001899 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 0.000000270 RMS 0.000000062 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 95 DE= 9.09D-13 DEPred=-9.41D-12 R=-9.67D-02 Trust test=-9.67D-02 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00049 0.00181 0.00257 0.00327 0.00930 Eigenvalues --- 0.01214 0.01508 0.01527 0.01543 0.01826 Eigenvalues --- 0.01858 0.01946 0.01975 0.02050 0.02105 Eigenvalues --- 0.02126 0.02147 0.02170 0.02179 0.02211 Eigenvalues --- 0.02226 0.02235 0.02240 0.02254 0.02392 Eigenvalues --- 0.02457 0.02536 0.02593 0.02640 0.02840 Eigenvalues --- 0.02915 0.03696 0.04161 0.05323 0.05671 Eigenvalues --- 0.05729 0.05867 0.06653 0.06761 0.07551 Eigenvalues --- 0.07972 0.08537 0.09120 0.10364 0.12616 Eigenvalues --- 0.13016 0.14171 0.15802 0.15913 0.15938 Eigenvalues --- 0.15984 0.16002 0.16009 0.16020 0.16124 Eigenvalues --- 0.16796 0.17674 0.19834 0.20673 0.21186 Eigenvalues --- 0.22027 0.22613 0.22888 0.23028 0.23976 Eigenvalues --- 0.24318 0.24335 0.24400 0.24651 0.25013 Eigenvalues --- 0.25264 0.25835 0.26054 0.27215 0.28477 Eigenvalues --- 0.29314 0.30047 0.30848 0.31939 0.32506 Eigenvalues --- 0.33353 0.34259 0.34427 0.35029 0.35075 Eigenvalues --- 0.35285 0.35353 0.35402 0.35473 0.35478 Eigenvalues --- 0.35527 0.35653 0.35733 0.35859 0.35963 Eigenvalues --- 0.36066 0.36287 0.36896 0.40679 0.42418 Eigenvalues --- 0.42761 0.43575 0.44107 0.46048 0.46454 Eigenvalues --- 0.46928 0.47982 0.48427 0.49337 0.50080 Eigenvalues --- 0.51103 0.51645 0.52489 0.52860 0.53499 Eigenvalues --- 0.54632 0.56446 0.57123 0.59253 0.61068 Eigenvalues --- 0.65062 0.67901 1.33627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-8.39462543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18896 0.81104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00001 0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00001 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00001 0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00001 0.00000 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00001 0.00000 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00001 0.00000 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00002 0.00001 -0.00001 -0.09143 D76 3.02309 -0.00000 -0.00002 0.00001 -0.00001 3.02308 D77 1.24749 -0.00000 -0.00002 0.00001 -0.00001 1.24748 D78 -1.92118 -0.00000 -0.00002 0.00001 -0.00001 -1.92119 D79 -2.68799 0.00000 -0.00002 0.00001 -0.00001 -2.68800 D80 0.42652 -0.00000 -0.00002 0.00001 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13557 0.00000 0.00000 -0.00000 0.00000 -3.13557 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D86 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 D87 -0.00071 0.00000 0.00002 0.00000 0.00002 -0.00069 D88 3.14087 0.00000 0.00002 0.00000 0.00002 3.14089 D89 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00028 -0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.081950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732432 5.276447 7.318762 2 9 0 -1.124402 7.878663 3.771724 3 9 0 3.833915 9.718407 3.960068 4 8 0 3.139083 5.677526 4.877590 5 1 0 3.376429 5.429724 3.957987 6 7 0 5.319169 7.406068 0.969675 7 7 0 4.495517 6.001710 2.519282 8 7 0 4.997236 7.113009 3.110256 9 7 0 2.016832 7.547593 8.471756 10 7 0 -0.447643 9.373946 15.437967 11 6 0 4.708906 6.227693 1.237375 12 6 0 5.478515 7.936216 2.169404 13 6 0 4.933966 7.260261 4.555048 14 6 0 3.530273 6.987461 5.059169 15 6 0 2.380721 8.044582 4.920317 16 6 0 1.044452 7.520380 4.566167 17 6 0 0.090673 8.348006 4.105414 18 6 0 0.283289 9.778564 4.194094 19 6 0 1.558773 10.217509 4.182676 20 6 0 2.589522 9.395960 4.384060 21 6 0 3.039310 7.615328 6.291255 22 6 0 2.290187 6.928055 7.363103 23 6 0 1.089549 5.482298 8.895303 24 6 0 1.332983 6.743734 9.357239 25 6 0 0.942550 7.293532 10.668605 26 6 0 0.246891 6.522318 11.606530 27 6 0 -0.112787 7.051952 12.832767 28 6 0 0.221330 8.374059 13.142959 29 6 0 0.916017 9.154751 12.215155 30 6 0 1.270568 8.614366 10.991022 31 6 0 -0.148905 8.927349 14.412705 32 1 0 4.414287 5.518366 0.477292 33 1 0 5.925154 8.892222 2.399025 34 1 0 0.837597 6.466754 4.694171 35 1 0 -0.579371 10.398761 4.431447 36 1 0 3.646305 8.420501 6.691194 37 1 0 0.579824 4.667498 9.386905 38 1 0 -0.019855 5.496016 11.383244 39 1 0 -0.651490 6.446420 13.552191 40 1 0 1.174799 10.179364 12.455848 41 1 0 1.808609 9.212718 10.266914 42 1 0 5.278475 8.256977 4.810776 43 1 0 5.595317 6.522938 5.016558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245427 0.000000 3 F 5.952148 5.291979 0.000000 4 O 2.845849 4.923947 4.201590 0.000000 5 H 3.744467 5.127327 4.313015 0.981533 0.000000 6 N 7.596768 7.042332 4.061446 4.797127 4.075560 7 N 5.585308 6.055993 4.040719 2.739822 1.910340 8 N 5.634131 6.204693 2.977179 2.938845 2.485781 9 N 2.562885 5.662796 5.326308 4.204120 5.167976 10 N 9.352203 11.781133 12.255307 11.749455 12.726757 11 C 6.837218 6.570853 4.512621 4.002273 3.132727 12 C 6.900971 6.794796 3.014530 4.231890 3.728310 13 C 4.671558 6.140019 2.758005 2.414681 2.476543 14 C 3.356422 4.910984 2.959441 1.379104 1.913847 15 C 3.719596 3.692246 2.415687 2.485939 2.958884 16 C 3.617366 2.337399 3.602747 2.807237 3.190430 17 C 4.738719 1.344633 3.988858 4.125594 4.397078 18 C 5.668565 2.402002 3.558839 5.043932 5.341879 19 C 5.854852 3.583087 2.339856 4.857132 5.126133 20 C 5.130056 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045897 4.663669 2.908990 3.875529 23 C 1.714979 6.074142 7.059229 4.514502 5.441477 24 C 2.543202 6.206834 6.650774 4.946317 5.920660 25 C 3.989234 7.223685 7.697043 6.400944 7.377664 26 C 4.705739 8.068723 9.030510 7.372726 8.335944 27 C 6.079597 9.154743 10.070314 8.703364 9.673054 28 C 6.767562 9.480319 9.959093 9.170654 10.148274 29 C 6.299400 8.779706 8.773728 8.418609 9.386707 30 C 4.984026 7.641688 7.564652 7.034944 8.002510 31 C 8.197106 10.736937 11.213664 10.596728 11.574216 32 H 7.352319 6.863044 5.486976 4.584114 3.633215 33 H 7.406522 7.253126 2.737282 4.923387 4.573319 34 H 3.017621 2.587245 4.482195 2.439952 2.839554 35 H 6.318158 2.661426 4.490231 6.026276 6.368975 36 H 3.733876 5.619300 3.029655 3.327213 4.060541 37 H 2.444696 6.689262 8.096379 5.282413 6.154278 38 H 4.431561 8.051849 9.369294 7.234319 8.165389 39 H 6.775511 9.896085 11.083032 9.497808 10.454977 40 H 7.123146 9.273271 8.914127 9.030779 9.980977 41 H 4.918499 7.250500 6.643335 6.581228 7.521413 42 H 5.267635 6.497660 2.224013 3.351869 3.512603 43 H 4.666452 6.967225 3.798648 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149581 0.000000 10 N 15.699049 14.237248 13.664954 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602779 13 C 3.608953 2.433214 1.453653 4.892119 12.323445 14 C 4.483229 2.890402 2.442540 3.774917 11.368314 15 C 4.964852 3.796137 3.315162 3.604460 10.972138 16 C 5.587579 4.290215 4.232036 4.024908 11.129154 17 C 6.169058 5.236752 5.156541 4.838977 11.391624 18 C 6.433173 5.900211 5.522788 5.126480 11.274868 19 C 5.689302 5.400398 4.755105 5.072916 11.463808 20 C 4.802985 4.316381 3.554086 4.522577 11.463582 21 C 5.793165 4.353399 3.768892 2.409280 9.945547 22 C 7.090779 5.402240 5.044702 1.299100 8.870261 23 C 9.187283 7.247348 7.169101 2.303191 7.766230 24 C 9.310188 7.570329 7.251752 1.377650 6.860313 25 C 10.641274 8.983532 8.579143 2.458612 5.385868 26 C 11.817432 10.044896 9.751992 3.743085 4.826393 27 C 13.052376 11.344931 10.983773 4.878459 3.505831 28 C 13.233058 11.694410 11.182783 5.072180 2.591208 29 C 12.202724 10.805760 10.184510 4.219928 3.506298 30 C 10.875594 9.433803 8.845823 2.835775 4.827477 31 C 14.592094 13.098990 12.550695 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196470 33 H 2.149166 3.226977 2.128962 7.345819 14.520971 34 H 5.902430 4.280980 4.497669 4.102310 11.204139 35 H 7.465444 6.981756 6.606077 5.585117 11.054912 36 H 6.046762 4.896587 4.044461 2.566622 9.704406 37 H 10.040465 8.017296 8.055456 3.346257 7.734448 38 H 11.857314 9.960629 9.809597 4.102905 5.626911 39 H 13.960280 12.182551 11.890603 5.843231 3.488282 40 H 12.521947 11.278977 10.552424 4.848529 3.489132 41 H 10.100826 8.806580 8.111342 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954221 12.123251 43 H 4.151318 2.778062 2.083235 5.078766 12.379474 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720762 4.144345 2.695856 1.567883 0.000000 16 C 5.116652 5.057500 3.898218 2.589664 1.478453 17 C 5.835191 5.739909 4.984260 3.819893 2.449582 18 C 6.398200 5.872308 5.301032 4.368240 2.816614 19 C 5.875097 4.962050 4.502877 3.884361 2.437483 20 C 4.942806 3.921968 3.175982 2.672388 1.468807 21 C 5.500435 4.800244 2.594265 1.467412 1.580338 22 C 6.623085 6.177081 3.871059 2.617146 2.687384 23 C 8.502895 8.397765 6.064529 4.789424 4.902340 24 C 8.808822 8.382865 6.024527 4.833311 4.740911 25 C 10.211246 9.655280 7.301239 6.185124 5.972874 26 C 11.292287 10.882478 8.499213 7.339271 7.181640 27 C 12.584961 12.072775 9.697100 8.585154 8.355224 28 C 12.903029 12.175738 9.859092 8.844175 8.507841 29 C 11.977702 11.100375 8.854956 7.920835 7.522798 30 C 10.613765 9.797328 7.528336 6.552860 6.197624 31 C 14.299504 13.511056 11.215533 10.236609 9.863251 32 H 1.080588 3.137168 4.464567 4.892169 5.500694 33 H 3.150937 1.079889 2.879962 4.054619 4.431525 34 H 5.195539 5.483784 4.174835 2.766743 2.218538 35 H 7.454246 6.919462 6.345261 5.377749 3.813567 36 H 5.973414 4.902867 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001987 5.728585 5.882035 38 H 11.217629 11.003704 8.618420 7.404171 7.350332 39 H 13.432661 13.014004 10.621123 9.482157 9.287501 40 H 12.408052 11.373857 9.223619 8.393293 7.924378 41 H 9.942569 8.981500 6.797453 5.919165 5.502541 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892957 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083299 3.661890 2.647708 22 C 3.118582 4.179314 4.711227 4.633637 3.880059 23 C 4.785105 5.670368 6.419449 6.697107 6.157759 24 C 4.862181 5.630159 6.080306 6.236522 5.774575 25 C 6.107502 6.701723 6.966297 7.141194 6.828487 26 C 7.155343 7.721676 8.096213 8.395778 8.118486 27 C 8.360341 8.825409 9.067412 9.361568 9.174830 28 C 8.658386 9.038527 9.058623 9.245201 9.130769 29 C 7.822703 8.191455 8.070125 8.127934 8.011546 30 C 6.521249 6.991045 6.966226 7.000479 6.782513 31 C 10.017883 10.326340 10.263107 10.451516 10.406359 32 H 5.664164 6.313776 7.002075 6.630669 5.798995 33 H 5.513593 6.103204 5.986528 4.899293 3.914147 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725546 2.718672 37 H 5.620884 6.455971 7.292203 7.671047 7.171172 38 H 7.190503 7.817473 8.373529 8.754013 8.426565 39 H 9.207510 9.664804 9.977524 10.338965 10.161623 40 H 8.326719 8.617364 8.319376 8.282166 8.232189 41 H 5.995537 6.454698 6.286965 6.171708 5.937288 42 H 4.304574 5.236326 5.258081 4.251397 2.951243 43 H 4.680611 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331665 7.342575 9.050862 9.478894 10.911784 33 H 5.010789 6.458560 8.787052 8.609342 9.786117 34 H 2.952531 3.073436 4.322284 4.697481 6.032282 35 H 4.929628 5.373525 6.847110 6.424932 7.131677 36 H 1.084757 2.125538 4.475280 3.907788 4.939650 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207023 7.351369 43 H 3.057996 4.073607 6.035689 6.087508 7.361229 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643863 12.776487 11.402048 33 H 11.074171 12.194519 12.175147 11.023465 9.775724 34 H 6.937775 8.214769 8.683295 7.987282 6.667085 35 H 8.197032 9.055441 8.979475 8.023083 7.045166 36 H 6.270537 7.329571 7.304648 6.205461 4.916322 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631810 9.740130 9.747497 8.640710 7.374719 43 H 8.487249 9.693061 9.916894 8.980094 7.666273 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461944 4.166375 0.000000 34 H 10.073610 5.610190 6.085542 0.000000 35 H 10.098310 8.024352 6.979200 4.187780 0.000000 36 H 8.618715 6.901070 4.882457 3.961573 5.184236 37 H 6.628427 9.736955 9.759678 5.032447 7.664703 38 H 4.579120 11.772931 11.295731 6.813314 8.525107 39 H 2.673591 14.052629 13.176771 8.982333 9.940532 40 H 2.673766 13.255376 11.196531 8.610505 8.216828 41 H 4.593569 10.783066 8.885513 6.287976 6.415748 42 H 11.050018 5.198644 2.576485 4.789561 6.248639 43 H 11.272305 4.796762 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514076 6.336646 4.950902 4.297927 0.000000 41 H 4.097622 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476807 8.882147 10.717040 8.887230 43 H 3.194339 6.906357 8.550989 10.577594 9.394332 41 42 43 41 H 0.000000 42 H 6.536272 0.000000 43 H 7.010015 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201953 0.0637636 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3973155618 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000025 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2997. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2997. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3222 1787. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000996 0.000000053 -0.000000495 2 9 0.000000743 0.000001968 -0.000000425 3 9 0.000001315 -0.000000138 0.000000674 4 8 -0.000000447 0.000000008 -0.000000207 5 1 -0.000000401 0.000000083 -0.000000210 6 7 0.000000895 -0.000000137 0.000000468 7 7 0.000000061 -0.000000055 0.000000088 8 7 0.000000441 -0.000000490 0.000000326 9 7 -0.000000320 -0.000000224 -0.000000002 10 7 -0.000000654 -0.000000558 -0.000000088 11 6 0.000000340 0.000000030 0.000000189 12 6 0.000000866 -0.000000422 0.000000612 13 6 0.000000254 -0.000000665 0.000000319 14 6 0.000000073 -0.000000283 0.000000105 15 6 0.000000600 0.000000350 0.000000137 16 6 0.000000288 0.000000876 -0.000000224 17 6 0.000000566 0.000001373 -0.000000246 18 6 0.000001390 0.000001301 0.000000136 19 6 0.000001490 0.000000670 0.000000440 20 6 0.000001106 0.000000410 0.000000350 21 6 0.000000129 -0.000000222 0.000000138 22 6 -0.000000362 -0.000000141 -0.000000085 23 6 -0.000001164 0.000000076 -0.000000569 24 6 -0.000000718 -0.000000140 -0.000000316 25 6 -0.000000717 -0.000000229 -0.000000258 26 6 -0.000001191 -0.000000107 -0.000000520 27 6 -0.000001184 -0.000000221 -0.000000479 28 6 -0.000000673 -0.000000393 -0.000000173 29 6 -0.000000204 -0.000000502 0.000000082 30 6 -0.000000221 -0.000000420 0.000000061 31 6 -0.000000665 -0.000000483 -0.000000082 32 1 0.000000182 0.000000309 -0.000000040 33 1 0.000001270 -0.000000667 0.000000847 34 1 -0.000000099 0.000000903 -0.000000418 35 1 0.000001527 0.000001568 0.000000095 36 1 0.000000376 -0.000000552 0.000000404 37 1 -0.000001558 0.000000180 -0.000000810 38 1 -0.000001556 0.000000038 -0.000000743 39 1 -0.000001530 -0.000000118 -0.000000664 40 1 0.000000158 -0.000000650 0.000000338 41 1 0.000000125 -0.000000499 0.000000254 42 1 0.000000611 -0.000000851 0.000000634 43 1 -0.000000142 -0.000001029 0.000000353 ------------------------------------------------------------------- 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 0.000000138 RMS 0.000000024 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 96 DE= 2.27D-12 DEPred=-2.08D-11 R=-1.09D-01 Trust test=-1.09D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00175 0.00281 0.00357 0.00955 Eigenvalues --- 0.01221 0.01485 0.01532 0.01540 0.01825 Eigenvalues --- 0.01858 0.01933 0.01982 0.02048 0.02108 Eigenvalues --- 0.02129 0.02162 0.02170 0.02184 0.02211 Eigenvalues --- 0.02225 0.02235 0.02242 0.02258 0.02398 Eigenvalues --- 0.02458 0.02537 0.02593 0.02640 0.02832 Eigenvalues --- 0.02985 0.03690 0.04205 0.05292 0.05653 Eigenvalues --- 0.05727 0.05877 0.06656 0.06767 0.07555 Eigenvalues --- 0.07986 0.08523 0.09163 0.10286 0.12542 Eigenvalues --- 0.13043 0.14423 0.15810 0.15915 0.15937 Eigenvalues --- 0.15993 0.16002 0.16009 0.16019 0.16115 Eigenvalues --- 0.16780 0.17646 0.19909 0.20660 0.21166 Eigenvalues --- 0.22026 0.22690 0.22906 0.23077 0.23966 Eigenvalues --- 0.24250 0.24334 0.24403 0.24685 0.25012 Eigenvalues --- 0.25259 0.25831 0.26064 0.27165 0.28476 Eigenvalues --- 0.29259 0.30060 0.30863 0.31873 0.32440 Eigenvalues --- 0.33350 0.34253 0.34411 0.35029 0.35082 Eigenvalues --- 0.35299 0.35356 0.35410 0.35470 0.35478 Eigenvalues --- 0.35558 0.35660 0.35733 0.35859 0.35963 Eigenvalues --- 0.36074 0.36288 0.36920 0.40678 0.42402 Eigenvalues --- 0.42759 0.43652 0.44124 0.46057 0.46435 Eigenvalues --- 0.46924 0.47929 0.48440 0.49234 0.50116 Eigenvalues --- 0.51169 0.51635 0.52483 0.52872 0.53545 Eigenvalues --- 0.54752 0.56458 0.57180 0.59289 0.61081 Eigenvalues --- 0.65057 0.68060 1.34960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.67592508D-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: 0.81321 0.18679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 0.00000 0.00000 1.19205 D58 -2.07981 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00000 0.00000 0.00001 -0.09143 D76 3.02308 0.00000 0.00000 0.00000 0.00001 3.02309 D77 1.24748 0.00000 0.00000 0.00000 0.00001 1.24749 D78 -1.92119 0.00000 0.00000 0.00000 0.00000 -1.92118 D79 -2.68800 0.00000 0.00000 0.00000 0.00001 -2.68799 D80 0.42652 0.00000 0.00000 0.00000 0.00000 0.42652 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13557 D83 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D86 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 D87 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D88 3.14089 -0.00000 -0.00000 0.00000 -0.00000 3.14089 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.018833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732441 5.276443 7.318765 2 9 0 -1.124405 7.878667 3.771739 3 9 0 3.833915 9.718406 3.960063 4 8 0 3.139084 5.677525 4.877588 5 1 0 3.376429 5.429724 3.957986 6 7 0 5.319167 7.406066 0.969671 7 7 0 4.495514 6.001710 2.519279 8 7 0 4.997235 7.113008 3.110253 9 7 0 2.016835 7.547592 8.471755 10 7 0 -0.447655 9.373950 15.437960 11 6 0 4.708902 6.227693 1.237372 12 6 0 5.478515 7.936214 2.169401 13 6 0 4.933967 7.260260 4.555044 14 6 0 3.530275 6.987460 5.059168 15 6 0 2.380723 8.044582 4.920319 16 6 0 1.044452 7.520381 4.566172 17 6 0 0.090672 8.348008 4.105424 18 6 0 0.283289 9.778567 4.194107 19 6 0 1.558774 10.217509 4.182683 20 6 0 2.589524 9.395960 4.384061 21 6 0 3.039314 7.615327 6.291255 22 6 0 2.290192 6.928053 7.363103 23 6 0 1.089557 5.482295 8.895305 24 6 0 1.332987 6.743732 9.357239 25 6 0 0.942551 7.293531 10.668603 26 6 0 0.246890 6.522318 11.606528 27 6 0 -0.112791 7.051953 12.832764 28 6 0 0.221324 8.374061 13.142955 29 6 0 0.916013 9.154752 12.215152 30 6 0 1.270568 8.614366 10.991020 31 6 0 -0.148915 8.927352 14.412700 32 1 0 4.414281 5.518366 0.477289 33 1 0 5.925155 8.892219 2.399021 34 1 0 0.837597 6.466755 4.694175 35 1 0 -0.579368 10.398764 4.431465 36 1 0 3.646310 8.420498 6.691194 37 1 0 0.579835 4.667494 9.386908 38 1 0 -0.019855 5.496015 11.383242 39 1 0 -0.651496 6.446421 13.552187 40 1 0 1.174793 10.179366 12.455845 41 1 0 1.808610 9.212717 10.266913 42 1 0 5.278476 8.256976 4.810772 43 1 0 5.595319 6.522937 5.016554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245430 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744466 5.127330 4.313014 0.981533 0.000000 6 N 7.596768 7.042340 4.061444 4.797128 4.075559 7 N 5.585307 6.055997 4.040717 2.739821 1.910340 8 N 5.634130 6.204697 2.977178 2.938845 2.485781 9 N 2.562885 5.662787 5.326310 4.204120 5.167976 10 N 9.352203 11.781111 12.255310 11.749455 12.726757 11 C 6.837217 6.570860 4.512618 4.002273 3.132727 12 C 6.900971 6.794803 3.014529 4.231890 3.728310 13 C 4.671557 6.140021 2.758006 2.414682 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958884 16 C 3.617368 2.337399 3.602746 2.807237 3.190431 17 C 4.738721 1.344633 3.988857 4.125595 4.397081 18 C 5.668567 2.402002 3.558839 5.043932 5.341881 19 C 5.854853 3.583086 2.339856 4.857132 5.126133 20 C 5.130058 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873794 3.238640 2.400725 3.214755 22 C 1.743808 5.045893 4.663671 2.908990 3.875529 23 C 1.714979 6.074139 7.059231 4.514502 5.441477 24 C 2.543202 6.206824 6.650777 4.946318 5.920660 25 C 3.989234 7.223672 7.697046 6.400945 7.377664 26 C 4.705738 8.068708 9.030512 7.372726 8.335944 27 C 6.079597 9.154725 10.070317 8.703365 9.673054 28 C 6.767562 9.480300 9.959095 9.170655 10.148274 29 C 6.299400 8.779688 8.773731 8.418610 9.386708 30 C 4.984026 7.641673 7.564655 7.034944 8.002510 31 C 8.197106 10.736916 11.213666 10.596729 11.574217 32 H 7.352318 6.863050 5.486973 4.584113 3.633214 33 H 7.406522 7.253133 2.737284 4.923388 4.573320 34 H 3.017625 2.587245 4.482194 2.439952 2.839555 35 H 6.318159 2.661426 4.490231 6.026277 6.368977 36 H 3.733875 5.619299 3.029659 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282413 6.154278 38 H 4.431561 8.051835 9.369296 7.234319 8.165389 39 H 6.775511 9.896067 11.083034 9.497808 10.454977 40 H 7.123146 9.273253 8.914130 9.030779 9.980977 41 H 4.918499 7.250487 6.643338 6.581229 7.521414 42 H 5.267634 6.497660 2.224015 3.351869 3.512603 43 H 4.666449 6.967227 3.798649 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699050 14.237248 13.664957 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200967 14.602782 13 C 3.608953 2.433214 1.453653 4.892120 12.323449 14 C 4.483230 2.890402 2.442540 3.774918 11.368315 15 C 4.964854 3.796137 3.315162 3.604458 10.972134 16 C 5.587582 4.290217 4.232038 4.024903 11.129145 17 C 6.169065 5.236755 5.156545 4.838969 11.391607 18 C 6.433180 5.900214 5.522791 5.126471 11.274849 19 C 5.689307 5.400399 4.755107 5.072910 11.463795 20 C 4.802988 4.316381 3.554086 4.522575 11.463578 21 C 5.793166 4.353399 3.768893 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247348 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579144 2.458612 5.385868 26 C 11.817433 10.044896 9.751993 3.743085 4.826393 27 C 13.052376 11.344931 10.983775 4.878459 3.505831 28 C 13.233059 11.694410 11.182785 5.072180 2.591208 29 C 12.202726 10.805760 10.184512 4.219928 3.506298 30 C 10.875596 9.433804 8.845825 2.835775 4.827477 31 C 14.592095 13.098991 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196469 33 H 2.149166 3.226977 2.128962 7.345821 14.520974 34 H 5.902432 4.280981 4.497670 4.102306 11.204131 35 H 7.465452 6.981759 6.606080 5.585105 11.054886 36 H 6.046763 4.896586 4.044461 2.566623 9.704408 37 H 10.040465 8.017295 8.055456 3.346257 7.734448 38 H 11.857315 9.960629 9.809598 4.102905 5.626911 39 H 13.960281 12.182551 11.890605 5.843231 3.488283 40 H 12.521949 11.278977 10.552426 4.848529 3.489132 41 H 10.100827 8.806581 8.111344 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123255 43 H 4.151317 2.778062 2.083235 5.078768 12.379479 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720763 4.144347 2.695856 1.567883 0.000000 16 C 5.116654 5.057504 3.898219 2.589665 1.478453 17 C 5.835196 5.739914 4.984261 3.819894 2.449583 18 C 6.398206 5.872314 5.301032 4.368240 2.816614 19 C 5.875100 4.962054 4.502877 3.884361 2.437482 20 C 4.942807 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580338 22 C 6.623085 6.177082 3.871059 2.617146 2.687383 23 C 8.502895 8.397765 6.064529 4.789423 4.902340 24 C 8.808822 8.382866 6.024528 4.833311 4.740910 25 C 10.211246 9.655282 7.301240 6.185125 5.972871 26 C 11.292287 10.882480 8.499215 7.339271 7.181638 27 C 12.584961 12.072776 9.697102 8.585155 8.355220 28 C 12.903029 12.175741 9.859095 8.844175 8.507838 29 C 11.977702 11.100377 8.854959 7.920836 7.522795 30 C 10.613765 9.797330 7.528338 6.552860 6.197622 31 C 14.299504 13.511058 11.215536 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892169 5.500694 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195541 5.483786 4.174835 2.766743 2.218539 35 H 7.454252 6.919468 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003705 8.618422 7.404171 7.350329 39 H 13.432661 13.014006 10.621125 9.482157 9.287498 40 H 12.408053 11.373859 9.223622 8.393294 7.924375 41 H 9.942570 8.981502 6.797455 5.919165 5.502538 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647708 22 C 3.118580 4.179311 4.711224 4.633634 3.880059 23 C 4.785104 5.670365 6.419446 6.697105 6.157759 24 C 4.862176 5.630152 6.080298 6.236516 5.774574 25 C 6.107496 6.701712 6.966285 7.141186 6.828484 26 C 7.155336 7.721665 8.096201 8.395769 8.118484 27 C 8.360333 8.825396 9.067397 9.361558 9.174827 28 C 8.658378 9.038513 9.058607 9.245190 9.130765 29 C 7.822695 8.191441 8.070109 8.127924 8.011542 30 C 6.521242 6.991032 6.966212 7.000470 6.782510 31 C 10.017874 10.326324 10.263090 10.451504 10.406355 32 H 5.664166 6.313782 7.002081 6.630672 5.798995 33 H 5.513596 6.103210 5.986535 4.899299 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403374 3.725544 2.718673 37 H 5.620883 6.455969 7.292201 7.671046 7.171173 38 H 7.190497 7.817462 8.373518 8.754006 8.426563 39 H 9.207502 9.664790 9.977509 10.338955 10.161620 40 H 8.326711 8.617349 8.319359 8.282155 8.232185 41 H 5.995531 6.454687 6.286952 6.171700 5.937285 42 H 4.304574 5.236327 5.258080 4.251396 2.951242 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331665 7.342575 9.050861 9.478893 10.911783 33 H 5.010790 6.458562 8.787053 8.609344 9.786120 34 H 2.952531 3.073435 4.322284 4.697477 6.032277 35 H 4.929625 5.373520 6.847105 6.424921 7.131661 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207025 7.351371 43 H 3.057995 4.073607 6.035689 6.087510 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247793 13.643862 12.776487 11.402048 33 H 11.074173 12.194522 12.175150 11.023468 9.775727 34 H 6.937769 8.214762 8.683287 7.987275 6.667080 35 H 8.197015 9.055421 8.979453 8.023061 7.045147 36 H 6.270539 7.329573 7.304650 6.205463 4.916324 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631812 9.740133 9.747500 8.640713 7.374722 43 H 8.487252 9.693065 9.916898 8.980098 7.666276 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073602 5.610191 6.085545 0.000000 35 H 10.098286 8.024358 6.979207 4.187780 0.000000 36 H 8.618717 6.901070 4.882459 3.961573 5.184233 37 H 6.628427 9.736954 9.759679 5.032447 7.664700 38 H 4.579120 11.772930 11.295733 6.813309 8.525092 39 H 2.673591 14.052627 13.176774 8.982326 9.940512 40 H 2.673766 13.255376 11.196534 8.610499 8.216805 41 H 4.593569 10.783065 8.885516 6.287971 6.415731 42 H 11.050022 5.198643 2.576485 4.789560 6.248638 43 H 11.272310 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633904 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514078 6.336645 4.950902 4.297927 0.000000 41 H 4.097624 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476806 8.882149 10.717043 8.887234 43 H 3.194337 6.906356 8.550992 10.577598 9.394337 41 42 43 41 H 0.000000 42 H 6.536275 0.000000 43 H 7.010018 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974335281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3227. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2091 367. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2465 2408. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001070 0.000000034 -0.000000519 2 9 0.000000835 0.000001966 -0.000000434 3 9 0.000001326 -0.000000134 0.000000725 4 8 -0.000000455 -0.000000027 -0.000000230 5 1 -0.000000405 0.000000090 -0.000000191 6 7 0.000000900 -0.000000115 0.000000357 7 7 0.000000145 -0.000000001 0.000000096 8 7 0.000000372 -0.000000533 0.000000337 9 7 -0.000000265 -0.000000245 0.000000097 10 7 -0.000000600 -0.000000595 -0.000000104 11 6 0.000000328 -0.000000018 0.000000235 12 6 0.000000843 -0.000000438 0.000000706 13 6 0.000000253 -0.000000658 0.000000285 14 6 0.000000149 -0.000000273 0.000000116 15 6 0.000000622 0.000000348 0.000000163 16 6 0.000000265 0.000000857 -0.000000188 17 6 0.000000416 0.000001493 -0.000000312 18 6 0.000001435 0.000001220 0.000000099 19 6 0.000001458 0.000000644 0.000000423 20 6 0.000001095 0.000000487 0.000000351 21 6 0.000000144 -0.000000229 0.000000149 22 6 -0.000000369 -0.000000150 -0.000000083 23 6 -0.000001173 0.000000122 -0.000000572 24 6 -0.000000715 -0.000000143 -0.000000347 25 6 -0.000000730 -0.000000224 -0.000000261 26 6 -0.000001164 -0.000000097 -0.000000548 27 6 -0.000001171 -0.000000275 -0.000000475 28 6 -0.000000658 -0.000000421 -0.000000198 29 6 -0.000000179 -0.000000460 0.000000055 30 6 -0.000000260 -0.000000449 0.000000030 31 6 -0.000000719 -0.000000416 0.000000009 32 1 0.000000201 0.000000304 -0.000000054 33 1 0.000001257 -0.000000640 0.000000842 34 1 -0.000000101 0.000000858 -0.000000405 35 1 0.000001538 0.000001565 0.000000064 36 1 0.000000374 -0.000000532 0.000000399 37 1 -0.000001567 0.000000188 -0.000000828 38 1 -0.000001557 0.000000043 -0.000000737 39 1 -0.000001516 -0.000000121 -0.000000648 40 1 0.000000156 -0.000000649 0.000000347 41 1 0.000000107 -0.000000491 0.000000252 42 1 0.000000604 -0.000000854 0.000000640 43 1 -0.000000145 -0.000001027 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001966 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 0.000000219 RMS 0.000000046 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 97 DE= -2.36D-11 DEPred=-2.02D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00045 0.00193 0.00254 0.00361 0.00931 Eigenvalues --- 0.01219 0.01510 0.01527 0.01545 0.01826 Eigenvalues --- 0.01858 0.01942 0.01975 0.02050 0.02107 Eigenvalues --- 0.02127 0.02153 0.02170 0.02179 0.02210 Eigenvalues --- 0.02227 0.02235 0.02240 0.02254 0.02393 Eigenvalues --- 0.02456 0.02536 0.02592 0.02642 0.02854 Eigenvalues --- 0.02916 0.03691 0.04142 0.05316 0.05664 Eigenvalues --- 0.05733 0.05873 0.06648 0.06763 0.07553 Eigenvalues --- 0.07984 0.08537 0.09124 0.10378 0.12594 Eigenvalues --- 0.13003 0.14261 0.15809 0.15914 0.15938 Eigenvalues --- 0.15990 0.16002 0.16009 0.16020 0.16123 Eigenvalues --- 0.16825 0.17666 0.19860 0.20680 0.21164 Eigenvalues --- 0.22030 0.22618 0.22897 0.23091 0.23978 Eigenvalues --- 0.24329 0.24335 0.24392 0.24666 0.25014 Eigenvalues --- 0.25265 0.25837 0.26080 0.27246 0.28506 Eigenvalues --- 0.29332 0.30058 0.30908 0.31947 0.32413 Eigenvalues --- 0.33339 0.34265 0.34428 0.35032 0.35072 Eigenvalues --- 0.35302 0.35351 0.35402 0.35474 0.35479 Eigenvalues --- 0.35545 0.35662 0.35733 0.35870 0.35955 Eigenvalues --- 0.36065 0.36284 0.36932 0.40682 0.42412 Eigenvalues --- 0.42762 0.43582 0.44150 0.46053 0.46475 Eigenvalues --- 0.46925 0.47989 0.48457 0.49360 0.50068 Eigenvalues --- 0.51156 0.51676 0.52384 0.52818 0.53528 Eigenvalues --- 0.54686 0.56429 0.57135 0.59267 0.61070 Eigenvalues --- 0.65058 0.68004 1.33447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.72844383D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.47617640D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00001 0.00001 -0.81321 D6 1.73369 -0.00000 0.00000 0.00001 0.00001 1.73370 D7 2.95469 0.00000 0.00000 0.00001 0.00001 2.95470 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00001 -0.00001 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00001 -0.00001 -0.87106 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18540 -0.00000 0.00000 -0.00002 -0.00002 1.18538 D23 2.25190 -0.00000 0.00000 -0.00002 -0.00002 2.25188 D24 0.09527 -0.00000 0.00000 -0.00002 -0.00002 0.09525 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00002 -1.97486 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00001 0.00001 -2.85303 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25771 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80587 D53 0.03128 -0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04261 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49109 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19203 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09143 -0.00000 0.00000 -0.00003 -0.00003 -0.09145 D76 3.02309 -0.00000 0.00000 -0.00003 -0.00003 3.02306 D77 1.24749 -0.00000 0.00000 -0.00002 -0.00002 1.24746 D78 -1.92118 -0.00000 0.00000 -0.00003 -0.00003 -1.92121 D79 -2.68799 -0.00000 0.00000 -0.00002 -0.00002 -2.68802 D80 0.42652 -0.00000 0.00000 -0.00003 -0.00003 0.42650 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13557 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14002 -0.00000 0.00000 0.00001 0.00001 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 3.14158 0.00000 0.00000 0.00006 0.00006 -3.14154 D86 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D87 -0.00069 0.00000 0.00000 0.00006 0.00006 -0.00063 D88 3.14089 -0.00000 0.00000 0.00006 0.00006 3.14095 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 0.00001 0.00001 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14130 0.00000 0.00000 0.00001 0.00001 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 0.00000 -0.00001 -0.00001 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.722946D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732375 5.276463 7.318744 2 9 0 -1.124390 7.878677 3.771665 3 9 0 3.833929 9.718410 3.960086 4 8 0 3.139070 5.677529 4.877591 5 1 0 3.376429 5.429723 3.957993 6 7 0 5.319176 7.406062 0.969690 7 7 0 4.495536 6.001697 2.519298 8 7 0 4.997242 7.113002 3.110272 9 7 0 2.016819 7.547594 8.471757 10 7 0 -0.447592 9.373927 15.437995 11 6 0 4.708925 6.227681 1.237391 12 6 0 5.478514 7.936213 2.169420 13 6 0 4.933962 7.260256 4.555062 14 6 0 3.530264 6.987462 5.059173 15 6 0 2.380715 8.044588 4.920309 16 6 0 1.044450 7.520390 4.566142 17 6 0 0.090680 8.348017 4.105372 18 6 0 0.283299 9.778575 4.194052 19 6 0 1.558785 10.217517 4.182653 20 6 0 2.589528 9.395966 4.384055 21 6 0 3.039291 7.615332 6.291253 22 6 0 2.290159 6.928062 7.363097 23 6 0 1.089501 5.482312 8.895288 24 6 0 1.332960 6.743739 9.357236 25 6 0 0.942543 7.293531 10.668608 26 6 0 0.246936 6.522299 11.606557 27 6 0 -0.112728 7.051929 12.832800 28 6 0 0.221353 8.374049 13.142975 29 6 0 0.915990 9.154758 12.215149 30 6 0 1.270528 8.614378 10.991010 31 6 0 -0.148868 8.927334 14.412728 32 1 0 4.414315 5.518349 0.477309 33 1 0 5.925142 8.892224 2.399041 34 1 0 0.837590 6.466764 4.694145 35 1 0 -0.579364 10.398774 4.431387 36 1 0 3.646285 8.420503 6.691197 37 1 0 0.579761 4.667518 9.386884 38 1 0 -0.019777 5.495985 11.383286 39 1 0 -0.651391 6.446382 13.552242 40 1 0 1.174745 10.179381 12.455830 41 1 0 1.808532 9.212743 10.266886 42 1 0 5.278474 8.256970 4.810793 43 1 0 5.595305 6.522930 5.016578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245417 0.000000 3 F 5.952142 5.291980 0.000000 4 O 2.845852 4.923944 4.201591 0.000000 5 H 3.744469 5.127326 4.313021 0.981533 0.000000 6 N 7.596763 7.042299 4.061450 4.797121 4.075553 7 N 5.585311 6.055993 4.040736 2.739823 1.910340 8 N 5.634134 6.204683 2.977186 2.938843 2.485778 9 N 2.562886 5.662833 5.326302 4.204119 5.167976 10 N 9.352204 11.781218 12.255305 11.749453 12.726757 11 C 6.837215 6.570837 4.512636 4.002270 3.132724 12 C 6.900968 6.794766 3.014527 4.231884 3.728303 13 C 4.671565 6.140015 2.758005 2.414681 2.476540 14 C 3.356424 4.910983 2.959439 1.379104 1.913847 15 C 3.719589 3.692246 2.415686 2.485939 2.958887 16 C 3.617355 2.337399 3.602748 2.807235 3.190432 17 C 4.738709 1.344633 3.988859 4.125592 4.397079 18 C 5.668556 2.402002 3.558839 5.043930 5.341881 19 C 5.854845 3.583087 2.339856 4.857132 5.126136 20 C 5.130049 4.058371 1.353608 3.791088 4.065934 21 C 2.869507 4.873799 3.238630 2.400724 3.214755 22 C 1.743808 5.045910 4.663663 2.908990 3.875530 23 C 1.714979 6.074158 7.059223 4.514503 5.441479 24 C 2.543202 6.206872 6.650770 4.946317 5.920660 25 C 3.989234 7.223741 7.697039 6.400943 7.377665 26 C 4.705739 8.068818 9.030512 7.372724 8.335945 27 C 6.079597 9.154842 10.070317 8.703362 9.673054 28 C 6.767562 9.480394 9.959090 9.170653 10.148274 29 C 6.299400 8.779747 8.773718 8.418608 9.386707 30 C 4.984026 7.641717 7.564641 7.034943 8.002510 31 C 8.197106 10.737018 11.213661 10.596726 11.574216 32 H 7.352316 6.863031 5.486994 4.584111 3.633212 33 H 7.406517 7.253088 2.737265 4.923380 4.573312 34 H 3.017611 2.587245 4.482197 2.439950 2.839556 35 H 6.318151 2.661424 4.490231 6.026276 6.368977 36 H 3.733879 5.619305 3.029643 3.327212 4.060541 37 H 2.444696 6.689272 8.096373 5.282415 6.154280 38 H 4.431561 8.051966 9.369302 7.234317 8.165389 39 H 6.775512 9.896206 11.083038 9.497805 10.454977 40 H 7.123146 9.273294 8.914113 9.030778 9.980976 41 H 4.918499 7.250493 6.643316 6.581228 7.521414 42 H 5.267642 6.497658 2.224009 3.351869 3.512601 43 H 4.666463 6.967221 3.798646 2.601367 2.690561 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197962 6.630656 6.149578 0.000000 10 N 15.699043 14.237247 13.664947 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200958 14.602769 13 C 3.608953 2.433213 1.453653 4.892114 12.323431 14 C 4.483224 2.890406 2.442539 3.774916 11.368312 15 C 4.964842 3.796146 3.315162 3.604469 10.972155 16 C 5.587559 4.290221 4.232032 4.024930 11.129195 17 C 6.169031 5.236755 5.156534 4.839008 11.391689 18 C 6.433147 5.900216 5.522782 5.126512 11.274937 19 C 5.689284 5.400407 4.755104 5.072937 11.463852 20 C 4.802976 4.316393 3.554087 4.522585 11.463602 21 C 5.793160 4.353403 3.768892 2.409280 9.945547 22 C 7.090773 5.402243 5.044702 1.299101 8.870261 23 C 9.187277 7.247351 7.169101 2.303191 7.766230 24 C 9.310182 7.570331 7.251749 1.377650 6.860313 25 C 10.641268 8.983532 8.579139 2.458612 5.385868 26 C 11.817427 10.044894 9.751984 3.743085 4.826394 27 C 13.052370 11.344929 10.983764 4.878458 3.505832 28 C 13.233052 11.694410 11.182777 5.072180 2.591208 29 C 12.202718 10.805761 10.184507 4.219928 3.506299 30 C 10.875588 9.433805 8.845821 2.835774 4.827477 31 C 14.592088 13.098989 12.550688 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589355 16.196474 33 H 2.149166 3.226977 2.128962 7.345808 14.520954 34 H 5.902411 4.280984 4.497665 4.102331 11.204178 35 H 7.465416 6.981760 6.606072 5.585157 11.055004 36 H 6.046759 4.896590 4.044462 2.566617 9.704397 37 H 10.040459 8.017298 8.055457 3.346257 7.734449 38 H 11.857309 9.960627 9.809586 4.102905 5.626911 39 H 13.960274 12.182548 11.890592 5.843231 3.488283 40 H 12.521941 11.278979 10.552422 4.848529 3.489132 41 H 10.100820 8.806584 8.111344 2.457354 5.644152 42 H 3.934434 3.309108 2.068702 4.954216 12.123236 43 H 4.151322 2.778055 2.083235 5.078755 12.379448 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481924 2.538650 0.000000 14 C 4.070936 3.611991 1.516216 0.000000 15 C 4.720763 4.144333 2.695858 1.567884 0.000000 16 C 5.116645 5.057481 3.898217 2.589665 1.478453 17 C 5.835180 5.739882 4.984257 3.819893 2.449582 18 C 6.398192 5.872281 5.301030 4.368241 2.816615 19 C 5.875096 4.962029 4.502877 3.884363 2.437484 20 C 4.942810 3.921954 3.175983 2.672388 1.468807 21 C 5.500434 4.800238 2.594266 1.467412 1.580338 22 C 6.623083 6.177075 3.871059 2.617146 2.687386 23 C 8.502893 8.397760 6.064530 4.789424 4.902341 24 C 8.808821 8.382858 6.024522 4.833310 4.740919 25 C 10.211245 9.655272 7.301231 6.185123 5.972886 26 C 11.292287 10.882468 8.499198 7.339268 7.181663 27 C 12.584961 12.072764 9.697083 8.585152 8.355246 28 C 12.903028 12.175728 9.859080 8.844172 8.507857 29 C 11.977701 11.100367 8.854951 7.920833 7.522804 30 C 10.613764 9.797321 7.528334 6.552859 6.197627 31 C 14.299503 13.511045 11.215520 10.236607 9.863268 32 H 1.080588 3.137168 4.464566 4.892169 5.500697 33 H 3.150937 1.079889 2.879963 4.054610 4.431506 34 H 5.195531 5.483766 4.174834 2.766743 2.218539 35 H 7.454236 6.919435 6.345262 5.377751 3.813569 36 H 5.973414 4.902863 2.750883 2.174988 2.208851 37 H 9.268135 9.315253 7.001989 5.728586 5.882034 38 H 11.217628 11.003692 8.618400 7.404168 7.350361 39 H 13.432661 13.013992 10.621102 9.482154 9.287529 40 H 12.408051 11.373850 9.223618 8.393292 7.924378 41 H 9.942568 8.981495 6.797458 5.919165 5.502532 42 H 4.148687 2.668287 1.085138 2.174760 2.907594 43 H 3.892955 3.180774 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639017 3.742888 4.083304 3.661893 2.647706 22 C 3.118589 4.179325 4.711238 4.633643 3.880060 23 C 4.785112 5.670380 6.419460 6.697113 6.157759 24 C 4.862201 5.630190 6.080336 6.236540 5.774582 25 C 6.107531 6.701767 6.966343 7.141222 6.828499 26 C 7.155393 7.721751 8.096288 8.395827 8.118511 27 C 8.360391 8.825487 9.067492 9.361621 9.174856 28 C 8.658423 9.038586 9.058685 9.245240 9.130786 29 C 7.822721 8.191487 8.070158 8.127953 8.011551 30 C 6.521261 6.991066 6.966248 7.000490 6.782514 31 C 10.017921 10.326402 10.263174 10.451559 10.406378 32 H 5.664161 6.313769 7.002071 6.630672 5.799002 33 H 5.513566 6.103169 5.986491 4.899260 3.914123 34 H 1.081343 2.107994 3.394911 3.853556 3.427195 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477874 4.397053 4.403382 3.725548 2.718670 37 H 5.620886 6.455977 7.292208 7.671049 7.171170 38 H 7.190566 7.817565 8.373620 8.754075 8.426598 39 H 9.207571 9.664898 9.977619 10.339029 10.161656 40 H 8.326727 8.617380 8.319393 8.282173 8.232187 41 H 5.995528 6.454689 6.286956 6.171695 5.937274 42 H 4.304574 5.236326 5.258082 4.251399 2.951245 43 H 4.680609 5.870446 6.284360 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102820 4.727193 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447316 6.306967 5.211398 4.269123 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342575 9.050860 9.478894 10.911785 33 H 5.010779 6.458551 8.787045 8.609332 9.786105 34 H 2.952533 3.073443 4.322292 4.697501 6.032310 35 H 4.929637 5.373540 6.847125 6.424971 7.131737 36 H 1.084757 2.125537 4.475280 3.907783 4.939644 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869517 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143523 42 H 2.759964 4.148527 6.475285 6.207019 7.351361 43 H 3.057997 4.073607 6.035690 6.087499 7.361213 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926237 13.247798 13.643865 12.776488 11.402048 33 H 11.074155 12.194503 12.175132 11.023453 9.775713 34 H 6.937823 8.214817 8.683329 7.987300 6.667097 35 H 8.197127 9.055543 8.979556 8.023130 7.045199 36 H 6.270527 7.329561 7.304640 6.205456 4.916320 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631793 9.740112 9.747484 8.640704 7.374717 43 H 8.487218 9.693029 9.916871 8.980085 7.666269 31 32 33 34 35 31 C 0.000000 32 H 15.054559 0.000000 33 H 13.461928 4.166375 0.000000 34 H 10.073646 5.610184 6.085519 0.000000 35 H 10.098398 8.024345 6.979163 4.187780 0.000000 36 H 8.618707 6.901071 4.882450 3.961575 5.184246 37 H 6.628427 9.736953 9.759672 5.032450 7.664713 38 H 4.579120 11.772936 11.295714 6.813376 8.525220 39 H 2.673591 14.052634 13.176754 8.982392 9.940654 40 H 2.673766 13.255376 11.196520 8.610513 8.216856 41 H 4.593570 10.783064 8.885505 6.287969 6.415743 42 H 11.050004 5.198644 2.576486 4.789561 6.248642 43 H 11.272281 4.796758 3.545962 4.768960 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633891 2.243084 0.000000 39 H 8.333134 4.693645 2.450829 0.000000 40 H 6.514073 6.336645 4.950902 4.297927 0.000000 41 H 4.097625 4.789922 4.289912 4.949499 2.475389 42 H 2.495336 7.476809 8.882126 10.717017 8.887229 43 H 3.194341 6.906360 8.550949 10.577553 9.394331 41 42 43 41 H 0.000000 42 H 6.536279 0.000000 43 H 7.010027 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201943 0.0637635 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3966829945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000071 0.000048 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2101 1820. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 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 -0.000000945 0.000000176 -0.000000475 2 9 0.000000315 0.000001814 -0.000000542 3 9 0.000001300 -0.000000079 0.000000653 4 8 -0.000000405 -0.000000028 -0.000000145 5 1 -0.000000435 0.000000000 -0.000000285 6 7 0.000000853 -0.000000173 0.000000478 7 7 -0.000000003 -0.000000153 0.000000021 8 7 0.000000364 -0.000000255 0.000000269 9 7 -0.000000277 -0.000000313 -0.000000238 10 7 -0.000000586 -0.000000735 -0.000000483 11 6 0.000000342 0.000000017 0.000000104 12 6 0.000001066 -0.000000515 0.000000711 13 6 0.000000206 -0.000000709 0.000000591 14 6 -0.000000107 -0.000000006 0.000000088 15 6 0.000000371 0.000000196 0.000000041 16 6 0.000000441 0.000000974 -0.000000185 17 6 0.000001248 0.000001321 -0.000000033 18 6 0.000001213 0.000001237 0.000000095 19 6 0.000001488 0.000000872 0.000000338 20 6 0.000001213 0.000000162 0.000000469 21 6 0.000000016 -0.000000307 0.000000209 22 6 -0.000000174 -0.000000041 -0.000000142 23 6 -0.000001103 0.000000002 -0.000000531 24 6 -0.000000785 -0.000000086 -0.000000244 25 6 -0.000000717 -0.000000191 -0.000000216 26 6 -0.000001163 -0.000000098 -0.000000493 27 6 -0.000001142 -0.000000078 -0.000000465 28 6 -0.000000731 -0.000000450 -0.000000164 29 6 -0.000000244 -0.000000544 0.000000170 30 6 -0.000000243 -0.000000453 0.000000055 31 6 -0.000000681 -0.000000316 0.000000219 32 1 0.000000196 0.000000349 -0.000000039 33 1 0.000001210 -0.000000686 0.000000822 34 1 -0.000000092 0.000001088 -0.000000442 35 1 0.000001538 0.000001631 0.000000168 36 1 0.000000363 -0.000000580 0.000000366 37 1 -0.000001621 0.000000113 -0.000000794 38 1 -0.000001594 -0.000000001 -0.000000764 39 1 -0.000001548 -0.000000126 -0.000000689 40 1 0.000000164 -0.000000655 0.000000323 41 1 0.000000141 -0.000000477 0.000000254 42 1 0.000000594 -0.000000871 0.000000605 43 1 -0.000000043 -0.000001026 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001814 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 0.000000439 RMS 0.000000065 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 98 DE= 5.59D-11 DEPred=-1.72D-11 R=-3.25D+00 Trust test=-3.25D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00043 0.00170 0.00270 0.00361 0.00960 Eigenvalues --- 0.01234 0.01509 0.01536 0.01543 0.01826 Eigenvalues --- 0.01858 0.01937 0.01983 0.02052 0.02108 Eigenvalues --- 0.02130 0.02158 0.02170 0.02183 0.02211 Eigenvalues --- 0.02226 0.02235 0.02241 0.02258 0.02398 Eigenvalues --- 0.02457 0.02537 0.02593 0.02642 0.02840 Eigenvalues --- 0.03021 0.03690 0.04181 0.05307 0.05661 Eigenvalues --- 0.05729 0.05876 0.06656 0.06769 0.07554 Eigenvalues --- 0.08011 0.08527 0.09170 0.10419 0.12613 Eigenvalues --- 0.13035 0.14368 0.15814 0.15908 0.15941 Eigenvalues --- 0.15994 0.16002 0.16010 0.16019 0.16124 Eigenvalues --- 0.16808 0.17684 0.19893 0.20664 0.21168 Eigenvalues --- 0.22025 0.22641 0.22897 0.23069 0.23965 Eigenvalues --- 0.24292 0.24331 0.24409 0.24669 0.25012 Eigenvalues --- 0.25266 0.25838 0.26054 0.27282 0.28519 Eigenvalues --- 0.29318 0.30045 0.30809 0.31950 0.32566 Eigenvalues --- 0.33353 0.34250 0.34430 0.35030 0.35084 Eigenvalues --- 0.35300 0.35360 0.35409 0.35473 0.35478 Eigenvalues --- 0.35557 0.35670 0.35735 0.35859 0.35961 Eigenvalues --- 0.36076 0.36289 0.36921 0.40680 0.42404 Eigenvalues --- 0.42761 0.43682 0.44082 0.46059 0.46513 Eigenvalues --- 0.46927 0.47979 0.48446 0.49330 0.50119 Eigenvalues --- 0.51212 0.51610 0.52493 0.52919 0.53540 Eigenvalues --- 0.54704 0.56389 0.57153 0.59293 0.61051 Eigenvalues --- 0.65053 0.68045 1.36282 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.48586707D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34242 0.65758 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 -0.00000 0.00000 -0.00000 0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94074 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81321 -0.00000 -0.00001 -0.00000 -0.00001 -0.81322 D6 1.73370 0.00000 -0.00000 -0.00000 -0.00001 1.73369 D7 2.95470 -0.00000 -0.00000 -0.00000 -0.00001 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 -0.00000 0.00000 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01007 -0.00000 -0.00001 0.00000 -0.00000 0.01007 D20 -0.87106 0.00000 0.00001 -0.00000 0.00001 -0.87105 D21 -3.02769 0.00000 0.00001 -0.00000 0.00001 -3.02769 D22 1.18538 0.00000 0.00001 -0.00000 0.00001 1.18539 D23 2.25188 0.00000 0.00001 -0.00000 0.00001 2.25189 D24 0.09525 0.00000 0.00002 -0.00000 0.00001 0.09526 D25 -1.97486 0.00000 0.00002 -0.00000 0.00001 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03823 0.00000 0.00000 -0.00000 0.00000 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 -0.00000 0.00000 2.45040 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 0.00000 -0.00000 0.10047 D44 2.67370 0.00000 -0.00000 0.00000 -0.00000 2.67370 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85303 -0.00000 -0.00001 0.00000 -0.00000 -2.85303 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25771 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00000 -0.00000 2.32128 D52 -0.80587 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03127 0.00000 0.00001 -0.00001 0.00000 0.03127 D54 3.04261 0.00000 0.00001 -0.00000 0.00000 3.04261 D55 -2.52025 0.00000 0.00001 -0.00000 0.00000 -2.52025 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19203 0.00000 0.00001 -0.00001 0.00000 1.19204 D58 -2.07981 0.00000 0.00001 -0.00001 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 -0.00000 0.00000 -2.84883 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69570 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24018 0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09145 0.00000 0.00002 -0.00001 0.00001 -0.09145 D76 3.02306 0.00000 0.00002 -0.00001 0.00001 3.02307 D77 1.24746 0.00000 0.00002 -0.00001 0.00001 1.24747 D78 -1.92121 0.00000 0.00002 -0.00001 0.00001 -1.92120 D79 -2.68802 0.00000 0.00002 -0.00001 0.00001 -2.68801 D80 0.42650 0.00000 0.00002 -0.00001 0.00001 0.42650 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 0.00000 0.00000 -3.13557 D83 3.14002 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14154 -0.00000 -0.00004 -0.00000 -0.00004 -3.14159 D86 0.00004 -0.00000 -0.00004 -0.00001 -0.00004 -0.00001 D87 -0.00063 -0.00000 -0.00004 -0.00001 -0.00005 -0.00068 D88 3.14095 -0.00000 -0.00004 -0.00001 -0.00005 3.14090 D89 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00001 -3.14129 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.081067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732403 5.276456 7.318754 2 9 0 -1.124396 7.878657 3.771686 3 9 0 3.833916 9.718411 3.960077 4 8 0 3.139080 5.677528 4.877593 5 1 0 3.376432 5.429724 3.957993 6 7 0 5.319175 7.406067 0.969685 7 7 0 4.495528 6.001707 2.519292 8 7 0 4.997240 7.113009 3.110266 9 7 0 2.016824 7.547595 8.471756 10 7 0 -0.447608 9.373934 15.437986 11 6 0 4.708919 6.227689 1.237385 12 6 0 5.478516 7.936218 2.169414 13 6 0 4.933963 7.260263 4.555057 14 6 0 3.530268 6.987463 5.059172 15 6 0 2.380715 8.044584 4.920311 16 6 0 1.044450 7.520379 4.566151 17 6 0 0.090674 8.348002 4.105386 18 6 0 0.283287 9.778561 4.194064 19 6 0 1.558771 10.217508 4.182658 20 6 0 2.589519 9.395962 4.384054 21 6 0 3.039297 7.615332 6.291254 22 6 0 2.290171 6.928060 7.363100 23 6 0 1.089525 5.482306 8.895297 24 6 0 1.332970 6.743738 9.357238 25 6 0 0.942546 7.293533 10.668607 26 6 0 0.246897 6.522315 11.606537 27 6 0 -0.112771 7.051946 12.832778 28 6 0 0.221346 8.374054 13.142970 29 6 0 0.916024 9.154749 12.215162 30 6 0 1.270566 8.614367 10.991024 31 6 0 -0.148879 8.927340 14.412721 32 1 0 4.414306 5.518359 0.477303 33 1 0 5.925148 8.892227 2.399035 34 1 0 0.837595 6.466753 4.694156 35 1 0 -0.579376 10.398757 4.431405 36 1 0 3.646289 8.420507 6.691194 37 1 0 0.579794 4.667508 9.386896 38 1 0 -0.019847 5.496013 11.383252 39 1 0 -0.651467 6.446412 13.552206 40 1 0 1.174805 10.179362 12.455855 41 1 0 1.808600 9.212721 10.266914 42 1 0 5.278471 8.256979 4.810786 43 1 0 5.595312 6.522941 5.016571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245421 0.000000 3 F 5.952144 5.291980 0.000000 4 O 2.845851 4.923944 4.201590 0.000000 5 H 3.744467 5.127323 4.313018 0.981533 0.000000 6 N 7.596766 7.042313 4.061450 4.797125 4.075557 7 N 5.585310 6.055987 4.040727 2.739823 1.910341 8 N 5.634133 6.204685 2.977183 2.938844 2.485781 9 N 2.562885 5.662820 5.326304 4.204119 5.167976 10 N 9.352203 11.781192 12.255305 11.749453 12.726756 11 C 6.837217 6.570840 4.512629 4.002272 3.132726 12 C 6.900970 6.794780 3.014530 4.231888 3.728308 13 C 4.671563 6.140016 2.758005 2.414681 2.476542 14 C 3.356423 4.910983 2.959440 1.379104 1.913847 15 C 3.719592 3.692246 2.415686 2.485939 2.958885 16 C 3.617359 2.337399 3.602748 2.807235 3.190429 17 C 4.738713 1.344633 3.988859 4.125593 4.397076 18 C 5.668560 2.402002 3.558839 5.043931 5.341878 19 C 5.854847 3.583087 2.339856 4.857132 5.126133 20 C 5.130052 4.058372 1.353608 3.791088 4.065932 21 C 2.869507 4.873798 3.238633 2.400724 3.214755 22 C 1.743808 5.045906 4.663665 2.908989 3.875529 23 C 1.714979 6.074153 7.059225 4.514502 5.441478 24 C 2.543202 6.206858 6.650771 4.946317 5.920660 25 C 3.989234 7.223721 7.697040 6.400943 7.377664 26 C 4.705739 8.068767 9.030508 7.372725 8.335944 27 C 6.079597 9.154793 10.070313 8.703363 9.673053 28 C 6.767562 9.480370 9.959090 9.170653 10.148273 29 C 6.299400 8.779751 8.773724 8.418608 9.386707 30 C 4.984026 7.641725 7.564648 7.034942 8.002509 31 C 8.197106 10.736993 11.213662 10.596727 11.574216 32 H 7.352318 6.863030 5.486985 4.584113 3.633214 33 H 7.406521 7.253108 2.737277 4.923384 4.573317 34 H 3.017615 2.587244 4.482197 2.439951 2.839553 35 H 6.318154 2.661425 4.490231 6.026276 6.368974 36 H 3.733878 5.619303 3.029647 3.327212 4.060541 37 H 2.444696 6.689270 8.096375 5.282414 6.154279 38 H 4.431561 8.051892 9.369293 7.234319 8.165389 39 H 6.775512 9.896139 11.083031 9.497807 10.454977 40 H 7.123146 9.273315 8.914123 9.030777 9.980976 41 H 4.918499 7.250530 6.643329 6.581227 7.521412 42 H 5.267639 6.497659 2.224011 3.351869 3.512603 43 H 4.666459 6.967222 3.798647 2.601367 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630655 6.149579 0.000000 10 N 15.699046 14.237246 13.664949 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200962 14.602773 13 C 3.608953 2.433214 1.453653 4.892116 12.323436 14 C 4.483227 2.890403 2.442540 3.774917 11.368313 15 C 4.964847 3.796140 3.315162 3.604466 10.972150 16 C 5.587568 4.290215 4.232032 4.024923 11.129182 17 C 6.169043 5.236749 5.156535 4.838997 11.391669 18 C 6.433158 5.900209 5.522783 5.126501 11.274916 19 C 5.689291 5.400399 4.755103 5.072930 11.463839 20 C 4.802981 4.316385 3.554086 4.522582 11.463596 21 C 5.793163 4.353400 3.768892 2.409280 9.945547 22 C 7.090777 5.402241 5.044702 1.299100 8.870261 23 C 9.187281 7.247350 7.169101 2.303191 7.766230 24 C 9.310186 7.570329 7.251751 1.377650 6.860313 25 C 10.641271 8.983531 8.579140 2.458612 5.385868 26 C 11.817430 10.044895 9.751989 3.743085 4.826393 27 C 13.052373 11.344930 10.983769 4.878458 3.505831 28 C 13.233055 11.694409 11.182779 5.072180 2.591208 29 C 12.202721 10.805759 10.184506 4.219928 3.506299 30 C 10.875591 9.433803 8.845820 2.835774 4.827477 31 C 14.592091 13.098989 12.550690 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196472 33 H 2.149166 3.226977 2.128962 7.345814 14.520962 34 H 5.902420 4.280979 4.497666 4.102324 11.204166 35 H 7.465428 6.981754 6.606072 5.585142 11.054974 36 H 6.046760 4.896588 4.044461 2.566619 9.704400 37 H 10.040463 8.017297 8.055457 3.346257 7.734449 38 H 11.857312 9.960629 9.809594 4.102905 5.626911 39 H 13.960278 12.182550 11.890599 5.843231 3.488282 40 H 12.521944 11.278975 10.552419 4.848529 3.489133 41 H 10.100822 8.806580 8.111339 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954218 12.123241 43 H 4.151319 2.778059 2.083235 5.078760 12.379456 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611994 1.516216 0.000000 15 C 4.720761 4.144340 2.695857 1.567883 0.000000 16 C 5.116646 5.057491 3.898217 2.589664 1.478453 17 C 5.835181 5.739895 4.984258 3.819893 2.449582 18 C 6.398192 5.872294 5.301031 4.368241 2.816614 19 C 5.875093 4.962039 4.502877 3.884362 2.437484 20 C 4.942806 3.921962 3.175983 2.672388 1.468807 21 C 5.500434 4.800241 2.594265 1.467412 1.580339 22 C 6.623084 6.177078 3.871059 2.617146 2.687385 23 C 8.502895 8.397763 6.064530 4.789424 4.902341 24 C 8.808822 8.382862 6.024524 4.833311 4.740916 25 C 10.211245 9.655276 7.301234 6.185123 5.972881 26 C 11.292287 10.882474 8.499207 7.339270 7.181649 27 C 12.584961 12.072770 9.697092 8.585153 8.355234 28 C 12.903028 12.175733 9.859084 8.844173 8.507852 29 C 11.977701 11.100370 8.854949 7.920833 7.522807 30 C 10.613764 9.797323 7.528330 6.552858 6.197632 31 C 14.299503 13.511050 11.215524 10.236607 9.863262 32 H 1.080588 3.137168 4.464566 4.892169 5.500694 33 H 3.150937 1.079889 2.879963 4.054615 4.431517 34 H 5.195533 5.483776 4.174834 2.766743 2.218538 35 H 7.454236 6.919448 6.345261 5.377750 3.813568 36 H 5.973413 4.902865 2.750882 2.174988 2.208851 37 H 9.268137 9.315256 7.001988 5.728585 5.882035 38 H 11.217629 11.003700 8.618414 7.404170 7.350341 39 H 13.432661 13.013999 10.621115 9.482156 9.287512 40 H 12.408051 11.373851 9.223612 8.393292 7.924387 41 H 9.942568 8.981495 6.797448 5.919163 5.502546 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892957 3.180770 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639017 3.742887 4.083302 3.661892 2.647707 22 C 3.118587 4.179321 4.711235 4.633641 3.880060 23 C 4.785109 5.670376 6.419456 6.697111 6.157759 24 C 4.862193 5.630179 6.080325 6.236533 5.774579 25 C 6.107521 6.701751 6.966326 7.141212 6.828494 26 C 7.155365 7.721710 8.096247 8.395799 8.118496 27 C 8.360366 8.825448 9.067452 9.361593 9.174842 28 C 8.658411 9.038567 9.058664 9.245227 9.130780 29 C 7.822725 8.191490 8.070162 8.127958 8.011555 30 C 6.521268 6.991074 6.966257 7.000499 6.782521 31 C 10.017909 10.326383 10.263153 10.451545 10.406373 32 H 5.664159 6.313767 7.002068 6.630666 5.798996 33 H 5.513581 6.103188 5.986511 4.899279 3.914138 34 H 1.081343 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477873 4.397051 4.403380 3.725547 2.718671 37 H 5.620886 6.455976 7.292207 7.671049 7.171171 38 H 7.190525 7.817506 8.373562 8.754034 8.426575 39 H 9.207536 9.664845 9.977565 10.338992 10.161636 40 H 8.326740 8.617398 8.319413 8.282190 8.232199 41 H 5.995552 6.454722 6.286991 6.171725 5.937293 42 H 4.304575 5.236326 5.258082 4.251399 2.951245 43 H 4.680610 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342575 9.050861 9.478894 10.911785 33 H 5.010785 6.458557 8.787049 8.609338 9.786111 34 H 2.952532 3.073441 4.322289 4.697494 6.032300 35 H 4.929633 5.373535 6.847119 6.424956 7.131715 36 H 1.084757 2.125537 4.475280 3.907785 4.939646 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148526 6.475285 6.207021 7.351364 43 H 3.057997 4.073607 6.035690 6.087503 7.361220 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926235 13.247796 13.643864 12.776488 11.402049 33 H 11.074164 12.194512 12.175139 11.023457 9.775717 34 H 6.937796 8.214793 8.683318 7.987302 6.667103 35 H 8.197075 9.055492 8.979529 8.023132 7.045207 36 H 6.270533 7.329566 7.304642 6.205455 4.916318 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082517 42 H 8.631803 9.740121 9.747488 8.640702 7.374712 43 H 8.487237 9.693047 9.916879 8.980082 7.666263 31 32 33 34 35 31 C 0.000000 32 H 15.054557 0.000000 33 H 13.461935 4.166375 0.000000 34 H 10.073635 5.610184 6.085532 0.000000 35 H 10.098369 8.024342 6.979184 4.187780 0.000000 36 H 8.618709 6.901070 4.882454 3.961575 5.184242 37 H 6.628427 9.736955 9.759676 5.032450 7.664710 38 H 4.579120 11.772933 11.295725 6.813336 8.525148 39 H 2.673591 14.052631 13.176764 8.982359 9.940586 40 H 2.673766 13.255377 11.196522 8.610525 8.216878 41 H 4.593570 10.783065 8.885506 6.287990 6.415783 42 H 11.050008 5.198644 2.576485 4.789561 6.248641 43 H 11.272289 4.796761 3.545956 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333141 4.693646 2.450829 0.000000 40 H 6.514070 6.336646 4.950902 4.297927 0.000000 41 H 4.097618 4.789922 4.289912 4.949499 2.475389 42 H 2.495335 7.476808 8.882141 10.717031 8.887222 43 H 3.194341 6.906359 8.550978 10.577579 9.394320 41 42 43 41 H 0.000000 42 H 6.536267 0.000000 43 H 7.010008 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201947 0.0637635 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3968781128 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000044 -0.000031 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1744 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2668 1784. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001017 0.000000120 -0.000000474 2 9 0.000000621 0.000001940 -0.000000463 3 9 0.000001233 -0.000000152 0.000000677 4 8 -0.000000450 -0.000000018 -0.000000220 5 1 -0.000000404 0.000000064 -0.000000204 6 7 0.000000877 -0.000000111 0.000000367 7 7 0.000000110 -0.000000051 0.000000056 8 7 0.000000334 -0.000000485 0.000000337 9 7 -0.000000208 -0.000000196 -0.000000031 10 7 -0.000000709 -0.000000475 0.000000093 11 6 0.000000313 -0.000000028 0.000000237 12 6 0.000000938 -0.000000427 0.000000701 13 6 0.000000317 -0.000000642 0.000000376 14 6 0.000000014 -0.000000314 0.000000048 15 6 0.000000537 0.000000394 0.000000125 16 6 0.000000379 0.000000861 -0.000000172 17 6 0.000000671 0.000001259 -0.000000206 18 6 0.000001300 0.000001348 0.000000098 19 6 0.000001600 0.000000720 0.000000436 20 6 0.000001224 0.000000370 0.000000346 21 6 0.000000100 -0.000000209 0.000000196 22 6 -0.000000342 -0.000000162 -0.000000145 23 6 -0.000001165 0.000000032 -0.000000598 24 6 -0.000000753 -0.000000195 -0.000000303 25 6 -0.000000714 -0.000000221 -0.000000243 26 6 -0.000001187 -0.000000154 -0.000000404 27 6 -0.000001056 0.000000037 -0.000000378 28 6 -0.000000738 -0.000000326 -0.000000001 29 6 -0.000000398 -0.000000617 0.000000268 30 6 -0.000000271 -0.000000314 0.000000095 31 6 -0.000000478 -0.000000754 -0.000000695 32 1 0.000000199 0.000000316 -0.000000053 33 1 0.000001239 -0.000000643 0.000000838 34 1 -0.000000094 0.000000963 -0.000000431 35 1 0.000001496 0.000001605 0.000000122 36 1 0.000000387 -0.000000551 0.000000403 37 1 -0.000001593 0.000000174 -0.000000810 38 1 -0.000001507 -0.000000008 -0.000000737 39 1 -0.000001448 -0.000000153 -0.000000690 40 1 0.000000106 -0.000000661 0.000000264 41 1 0.000000070 -0.000000464 0.000000206 42 1 0.000000595 -0.000000864 0.000000625 43 1 -0.000000130 -0.000001010 0.000000345 ------------------------------------------------------------------- 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 0.000000460 RMS 0.000000081 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 99 DE= -1.46D-11 DEPred=-2.08D-11 R= 6.99D-01 Trust test= 6.99D-01 RLast= 9.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00051 0.00173 0.00231 0.00318 0.00931 Eigenvalues --- 0.01223 0.01482 0.01527 0.01542 0.01826 Eigenvalues --- 0.01859 0.01946 0.01980 0.02050 0.02106 Eigenvalues --- 0.02128 0.02150 0.02170 0.02180 0.02212 Eigenvalues --- 0.02227 0.02235 0.02244 0.02254 0.02388 Eigenvalues --- 0.02458 0.02535 0.02591 0.02641 0.02831 Eigenvalues --- 0.02936 0.03703 0.04255 0.05321 0.05658 Eigenvalues --- 0.05732 0.05864 0.06661 0.06765 0.07552 Eigenvalues --- 0.07944 0.08546 0.09114 0.10334 0.12607 Eigenvalues --- 0.13010 0.14078 0.15781 0.15905 0.15937 Eigenvalues --- 0.15995 0.16002 0.16005 0.16019 0.16127 Eigenvalues --- 0.16787 0.17665 0.19746 0.20683 0.21153 Eigenvalues --- 0.22019 0.22534 0.22889 0.23032 0.23968 Eigenvalues --- 0.24321 0.24331 0.24410 0.24669 0.25015 Eigenvalues --- 0.25270 0.25825 0.26067 0.27244 0.28525 Eigenvalues --- 0.29335 0.30039 0.30853 0.31918 0.32401 Eigenvalues --- 0.33326 0.34243 0.34427 0.35032 0.35078 Eigenvalues --- 0.35293 0.35362 0.35405 0.35474 0.35479 Eigenvalues --- 0.35515 0.35652 0.35737 0.35868 0.35942 Eigenvalues --- 0.36060 0.36284 0.36880 0.40636 0.42413 Eigenvalues --- 0.42762 0.43451 0.44040 0.46064 0.46529 Eigenvalues --- 0.46925 0.47967 0.48425 0.49351 0.50067 Eigenvalues --- 0.51149 0.51635 0.52370 0.52857 0.53466 Eigenvalues --- 0.54694 0.56412 0.57075 0.59302 0.61048 Eigenvalues --- 0.65061 0.67847 1.34062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.70681726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17220 0.82780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00001 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00001 -0.00001 -0.81323 D6 1.73369 -0.00000 0.00000 -0.00001 -0.00001 1.73369 D7 2.95469 -0.00000 0.00000 -0.00001 -0.00001 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 -0.00000 0.00001 0.00001 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 -0.00000 -0.00001 0.00002 0.00001 -0.87104 D21 -3.02769 0.00000 -0.00001 0.00002 0.00002 -3.02767 D22 1.18539 -0.00000 -0.00001 0.00002 0.00002 1.18541 D23 2.25189 0.00000 -0.00001 0.00003 0.00002 2.25191 D24 0.09526 0.00000 -0.00001 0.00003 0.00002 0.09528 D25 -1.97485 -0.00000 -0.00001 0.00004 0.00002 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03823 -0.00000 -0.00000 0.00001 0.00001 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00001 0.00000 -2.56370 D41 2.45040 -0.00000 -0.00000 0.00001 0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00001 0.00001 -0.07508 D43 0.10047 0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67370 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00001 -0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 0.00000 -0.00001 -0.00001 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80588 D53 0.03127 0.00000 -0.00000 0.00002 0.00001 0.03128 D54 3.04261 0.00000 -0.00000 0.00001 0.00001 3.04262 D55 -2.52025 0.00000 -0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 -0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 -0.00000 0.00002 0.00002 1.19205 D58 -2.07981 0.00000 -0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 -0.00000 0.00001 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00001 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00001 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00001 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09145 0.00000 -0.00001 0.00004 0.00003 -0.09141 D76 3.02307 0.00000 -0.00001 0.00004 0.00003 3.02310 D77 1.24747 0.00000 -0.00001 0.00003 0.00003 1.24750 D78 -1.92120 0.00000 -0.00001 0.00003 0.00003 -1.92117 D79 -2.68801 0.00000 -0.00001 0.00004 0.00003 -2.68798 D80 0.42650 0.00000 -0.00001 0.00003 0.00003 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00001 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14159 0.00000 0.00004 -0.00001 0.00003 -3.14155 D86 -0.00001 0.00000 0.00004 -0.00000 0.00003 0.00003 D87 -0.00068 0.00000 0.00004 -0.00000 0.00003 -0.00064 D88 3.14090 0.00000 0.00004 -0.00000 0.00004 3.14094 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-6.196669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732449 5.276437 7.318767 2 9 0 -1.124404 7.878702 3.771766 3 9 0 3.833930 9.718397 3.960059 4 8 0 3.139075 5.677521 4.877582 5 1 0 3.376410 5.429724 3.957976 6 7 0 5.319169 7.406060 0.969665 7 7 0 4.495492 6.001712 2.519267 8 7 0 4.997230 7.112999 3.110246 9 7 0 2.016840 7.547587 8.471755 10 7 0 -0.447684 9.373958 15.437944 11 6 0 4.708885 6.227696 1.237361 12 6 0 5.478525 7.936201 2.169397 13 6 0 4.933968 7.260245 4.555039 14 6 0 3.530276 6.987452 5.059165 15 6 0 2.380732 8.044584 4.920325 16 6 0 1.044455 7.520395 4.566184 17 6 0 0.090678 8.348032 4.105445 18 6 0 0.283308 9.778589 4.194133 19 6 0 1.558796 10.217519 4.182702 20 6 0 2.589541 9.395962 4.384069 21 6 0 3.039325 7.615319 6.291257 22 6 0 2.290200 6.928047 7.363104 23 6 0 1.089562 5.482290 8.895306 24 6 0 1.332991 6.743728 9.357239 25 6 0 0.942550 7.293529 10.668601 26 6 0 0.246936 6.522299 11.606546 27 6 0 -0.112753 7.051936 12.832779 28 6 0 0.221309 8.374063 13.142946 29 6 0 0.915953 9.154771 12.215123 30 6 0 1.270515 8.614382 10.990994 31 6 0 -0.148937 8.927357 14.412687 32 1 0 4.414253 5.518377 0.477275 33 1 0 5.925181 8.892198 2.399022 34 1 0 0.837593 6.466771 4.694184 35 1 0 -0.579343 10.398792 4.431502 36 1 0 3.646329 8.420484 6.691197 37 1 0 0.579835 4.667491 9.386907 38 1 0 -0.019764 5.495980 11.383281 39 1 0 -0.651421 6.446392 13.552218 40 1 0 1.174692 10.179399 12.455797 41 1 0 1.808523 9.212746 10.266872 42 1 0 5.278484 8.256958 4.810769 43 1 0 5.595317 6.522916 5.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952155 5.291976 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127328 4.313009 0.981533 0.000000 6 N 7.596772 7.042356 4.061440 4.797131 4.075563 7 N 5.585304 6.055995 4.040705 2.739820 1.910339 8 N 5.634128 6.204701 2.977172 2.938845 2.485783 9 N 2.562885 5.662769 5.326315 4.204121 5.167976 10 N 9.352203 11.781064 12.255313 11.749457 12.726757 11 C 6.837218 6.570866 4.512608 4.002275 3.132729 12 C 6.900973 6.794819 3.014529 4.231893 3.728314 13 C 4.671553 6.140022 2.758006 2.414682 2.476545 14 C 3.356420 4.910984 2.959442 1.379105 1.913847 15 C 3.719601 3.692247 2.415688 2.485939 2.958882 16 C 3.617374 2.337399 3.602745 2.807238 3.190429 17 C 4.738728 1.344633 3.988856 4.125596 4.397079 18 C 5.668573 2.402003 3.558839 5.043933 5.341879 19 C 5.854857 3.583085 2.339856 4.857131 5.126130 20 C 5.130063 4.058372 1.353607 3.791088 4.065927 21 C 2.869507 4.873792 3.238645 2.400726 3.214755 22 C 1.743808 5.045887 4.663676 2.908990 3.875529 23 C 1.714979 6.074133 7.059236 4.514501 5.441476 24 C 2.543202 6.206808 6.650782 4.946318 5.920660 25 C 3.989234 7.223646 7.697051 6.400945 7.377664 26 C 4.705738 8.068717 9.030522 7.372725 8.335943 27 C 6.079597 9.154722 10.070326 8.703364 9.673053 28 C 6.767562 9.480261 9.959100 9.170656 10.148274 29 C 6.299400 8.779618 8.773730 8.418613 9.386709 30 C 4.984026 7.641605 7.564654 7.034947 8.002511 31 C 8.197106 10.736872 11.213670 10.596730 11.574217 32 H 7.352320 6.863054 5.486960 4.584114 3.633215 33 H 7.406525 7.253154 2.737293 4.923392 4.573324 34 H 3.017631 2.587245 4.482193 2.439953 2.839553 35 H 6.318164 2.661428 4.490231 6.026277 6.368975 36 H 3.733873 5.619298 3.029668 3.327213 4.060541 37 H 2.444696 6.689254 8.096386 5.282412 6.154277 38 H 4.431560 8.051879 9.369311 7.234317 8.165387 39 H 6.775511 9.896084 11.083046 9.497807 10.454976 40 H 7.123146 9.273158 8.914125 9.030783 9.980979 41 H 4.918500 7.250389 6.643331 6.581233 7.521416 42 H 5.267630 6.497660 2.224017 3.351869 3.512605 43 H 4.666443 6.967228 3.798649 2.601370 2.690572 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630653 6.149583 0.000000 10 N 15.699054 14.237249 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200972 14.602789 13 C 3.608953 2.433215 1.453654 4.892123 12.323457 14 C 4.483233 2.890399 2.442540 3.774918 11.368317 15 C 4.964859 3.796131 3.315162 3.604453 10.972124 16 C 5.587593 4.290212 4.232040 4.024892 11.129121 17 C 6.169079 5.236751 5.156547 4.838954 11.391571 18 C 6.433193 5.900209 5.522793 5.126456 11.274811 19 C 5.689315 5.400392 4.755107 5.072901 11.463770 20 C 4.802991 4.316372 3.554084 4.522572 11.463568 21 C 5.793170 4.353396 3.768892 2.409281 9.945548 22 C 7.090784 5.402237 5.044703 1.299100 8.870261 23 C 9.187287 7.247346 7.169100 2.303191 7.766230 24 C 9.310193 7.570328 7.251754 1.377650 6.860313 25 C 10.641278 8.983531 8.579146 2.458613 5.385868 26 C 11.817437 10.044893 9.751991 3.743086 4.826393 27 C 13.052380 11.344929 10.983774 4.878459 3.505831 28 C 13.233063 11.694411 11.182789 5.072181 2.591208 29 C 12.202730 10.805762 10.184520 4.219928 3.506298 30 C 10.875600 9.433805 8.845832 2.835775 4.827476 31 C 14.592099 13.098991 12.550702 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196467 33 H 2.149166 3.226977 2.128962 7.345828 14.520984 34 H 5.902443 4.280977 4.497672 4.102295 11.204109 35 H 7.465467 6.981755 6.606082 5.585086 11.054835 36 H 6.046765 4.896584 4.044460 2.566627 9.704414 37 H 10.040468 8.017293 8.055455 3.346257 7.734448 38 H 11.857318 9.960624 9.809591 4.102905 5.626911 39 H 13.960284 12.182547 11.890602 5.843231 3.488283 40 H 12.521953 11.278981 10.552437 4.848529 3.489132 41 H 10.100832 8.806585 8.111356 2.457356 5.644151 42 H 3.934432 3.309108 2.068701 4.954226 12.123265 43 H 4.151315 2.778067 2.083236 5.078773 12.379495 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.612002 1.516216 0.000000 15 C 4.720762 4.144354 2.695855 1.567882 0.000000 16 C 5.116657 5.057515 3.898219 2.589665 1.478454 17 C 5.835200 5.739928 4.984262 3.819894 2.449583 18 C 6.398209 5.872327 5.301032 4.368240 2.816614 19 C 5.875099 4.962065 4.502876 3.884360 2.437481 20 C 4.942803 3.921977 3.175981 2.672388 1.468807 21 C 5.500436 4.800249 2.594264 1.467412 1.580338 22 C 6.623085 6.177085 3.871059 2.617146 2.687382 23 C 8.502896 8.397768 6.064528 4.789423 4.902340 24 C 8.808823 8.382870 6.024529 4.833312 4.740907 25 C 10.211247 9.655286 7.301244 6.185125 5.972866 26 C 11.292288 10.882482 8.499211 7.339270 7.181643 27 C 12.584962 12.072780 9.697101 8.585155 8.355222 28 C 12.903030 12.175747 9.859102 8.844177 8.507829 29 C 11.977702 11.100386 8.854974 7.920839 7.522777 30 C 10.613766 9.797339 7.528353 6.552863 6.197603 31 C 14.299504 13.511065 11.215544 10.236611 9.863238 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879961 4.054625 4.431538 34 H 5.195544 5.483796 4.174835 2.766742 2.218538 35 H 7.454256 6.919482 6.345260 5.377747 3.813566 36 H 5.973414 4.902871 2.750880 2.174989 2.208852 37 H 9.268138 9.315260 7.001985 5.728584 5.882036 38 H 11.217630 11.003704 8.618410 7.404169 7.350345 39 H 13.432662 13.014007 10.621119 9.482156 9.287505 40 H 12.408053 11.373870 9.223643 8.393298 7.924349 41 H 9.942570 8.981513 6.797478 5.919170 5.502508 42 H 4.148686 2.668285 1.085139 2.174759 2.907589 43 H 3.892959 3.180762 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661887 2.647709 22 C 3.118576 4.179305 4.711219 4.633631 3.880060 23 C 4.785102 5.670362 6.419443 6.697104 6.157761 24 C 4.862167 5.630139 6.080286 6.236509 5.774572 25 C 6.107483 6.701692 6.966266 7.141174 6.828481 26 C 7.155343 7.721673 8.096210 8.395778 8.118492 27 C 8.360333 8.825395 9.067397 9.361561 9.174832 28 C 8.658358 9.038482 9.058575 9.245170 9.130757 29 C 7.822657 8.191384 8.070047 8.127882 8.011521 30 C 6.521204 6.990976 6.966152 7.000428 6.782489 31 C 10.017851 10.326290 10.263054 10.451481 10.406346 32 H 5.664167 6.313783 7.002081 6.630668 5.798989 33 H 5.513612 6.103230 5.986555 4.899317 3.914164 34 H 1.081342 2.107994 3.394911 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718676 37 H 5.620881 6.455965 7.292198 7.671045 7.171175 38 H 7.190523 7.817499 8.373556 8.754034 8.426583 39 H 9.207513 9.664805 9.977525 10.338970 10.161632 40 H 8.326659 8.617271 8.319273 8.282094 8.232154 41 H 5.995473 6.454603 6.286861 6.171633 5.937250 42 H 4.304573 5.236326 5.258079 4.251394 2.951241 43 H 4.680612 5.870450 6.284361 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342575 9.050862 9.478893 10.911783 33 H 5.010796 6.458567 8.787057 8.609350 9.786127 34 H 2.952529 3.073431 4.322281 4.697468 6.032263 35 H 4.929621 5.373512 6.847100 6.424904 7.131635 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759960 4.148526 6.475283 6.207026 7.351375 43 H 3.057995 4.073608 6.035688 6.087514 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776483 11.402044 33 H 11.074176 12.194526 12.175159 11.023481 9.775739 34 H 6.937774 8.214761 8.683268 7.987240 6.667044 35 H 8.197024 9.055418 8.979411 8.022983 7.045071 36 H 6.270537 7.329573 7.304655 6.205472 4.916335 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740131 9.747508 8.640729 7.374738 43 H 8.487244 9.693062 9.916911 8.980126 7.666303 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073581 5.610193 6.085558 0.000000 35 H 10.098239 8.024360 6.979228 4.187780 0.000000 36 H 8.618722 6.901069 4.882463 3.961572 5.184229 37 H 6.628426 9.736955 9.759682 5.032444 7.664694 38 H 4.579120 11.772933 11.295732 6.813333 8.525135 39 H 2.673591 14.052629 13.176776 8.982335 9.940530 40 H 2.673766 13.255371 11.196551 8.610452 8.216695 41 H 4.593569 10.783061 8.885532 6.287920 6.415618 42 H 11.050030 5.198643 2.576484 4.789559 6.248635 43 H 11.272325 4.796765 3.545944 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633899 2.243083 0.000000 39 H 8.333145 4.693644 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097641 4.789923 4.289913 4.949499 2.475389 42 H 2.495332 7.476805 8.882136 10.717036 8.887257 43 H 3.194336 6.906355 8.550970 10.577587 9.394375 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010061 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978059772 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000005 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3307 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 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 -0.000001001 0.000000116 -0.000000575 2 9 0.000000542 0.000001903 -0.000000481 3 9 0.000001493 -0.000000046 0.000000613 4 8 -0.000000511 0.000000039 -0.000000161 5 1 -0.000000352 0.000000066 -0.000000245 6 7 0.000000843 -0.000000199 0.000000574 7 7 0.000000073 -0.000000215 0.000000090 8 7 0.000000588 -0.000000358 0.000000542 9 7 -0.000000272 -0.000000246 0.000000005 10 7 -0.000000612 -0.000000625 -0.000000162 11 6 0.000000357 0.000000126 0.000000010 12 6 0.000000801 -0.000000418 0.000000462 13 6 0.000000164 -0.000000702 0.000000313 14 6 0.000000268 -0.000000053 0.000000087 15 6 0.000000216 0.000000076 0.000000041 16 6 0.000000440 0.000000886 -0.000000173 17 6 0.000000881 0.000001509 -0.000000150 18 6 0.000001184 0.000001089 0.000000162 19 6 0.000001473 0.000001052 0.000000312 20 6 0.000001094 0.000000126 0.000000614 21 6 0.000000046 -0.000000324 0.000000188 22 6 -0.000000366 -0.000000184 -0.000000086 23 6 -0.000001197 0.000000056 -0.000000603 24 6 -0.000000684 -0.000000044 -0.000000288 25 6 -0.000000707 -0.000000213 -0.000000274 26 6 -0.000001211 -0.000000108 -0.000000507 27 6 -0.000001158 -0.000000135 -0.000000470 28 6 -0.000000706 -0.000000371 -0.000000063 29 6 -0.000000258 -0.000000566 0.000000143 30 6 -0.000000206 -0.000000415 0.000000053 31 6 -0.000000665 -0.000000445 -0.000000129 32 1 0.000000197 0.000000295 -0.000000027 33 1 0.000001261 -0.000000667 0.000000852 34 1 -0.000000109 0.000000994 -0.000000429 35 1 0.000001572 0.000001561 0.000000048 36 1 0.000000368 -0.000000518 0.000000378 37 1 -0.000001551 0.000000156 -0.000000801 38 1 -0.000001562 0.000000035 -0.000000756 39 1 -0.000001531 -0.000000117 -0.000000671 40 1 0.000000179 -0.000000663 0.000000342 41 1 0.000000136 -0.000000511 0.000000240 42 1 0.000000631 -0.000000874 0.000000634 43 1 -0.000000149 -0.000001068 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 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 0.000000197 RMS 0.000000044 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 100 DE= -3.41D-11 DEPred=-6.20D-11 R= 5.50D-01 Trust test= 5.50D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00177 0.00304 0.00371 0.00938 Eigenvalues --- 0.01157 0.01469 0.01531 0.01543 0.01826 Eigenvalues --- 0.01859 0.01935 0.01982 0.02037 0.02108 Eigenvalues --- 0.02130 0.02154 0.02170 0.02183 0.02211 Eigenvalues --- 0.02227 0.02235 0.02245 0.02258 0.02401 Eigenvalues --- 0.02459 0.02538 0.02594 0.02643 0.02823 Eigenvalues --- 0.02969 0.03694 0.04187 0.05234 0.05649 Eigenvalues --- 0.05728 0.05879 0.06637 0.06766 0.07557 Eigenvalues --- 0.07952 0.08499 0.09154 0.10094 0.12426 Eigenvalues --- 0.13062 0.14380 0.15765 0.15897 0.15935 Eigenvalues --- 0.15991 0.16002 0.16004 0.16019 0.16110 Eigenvalues --- 0.16699 0.17580 0.19834 0.20669 0.21164 Eigenvalues --- 0.22009 0.22647 0.22903 0.23042 0.23900 Eigenvalues --- 0.24134 0.24332 0.24412 0.24689 0.25010 Eigenvalues --- 0.25247 0.25816 0.26080 0.27013 0.28461 Eigenvalues --- 0.29186 0.30053 0.30682 0.31755 0.32521 Eigenvalues --- 0.33354 0.34220 0.34402 0.35026 0.35080 Eigenvalues --- 0.35287 0.35360 0.35408 0.35462 0.35477 Eigenvalues --- 0.35557 0.35622 0.35730 0.35851 0.35949 Eigenvalues --- 0.36079 0.36280 0.36917 0.40656 0.42423 Eigenvalues --- 0.42755 0.43398 0.43999 0.46061 0.46355 Eigenvalues --- 0.46922 0.47793 0.48422 0.49091 0.50043 Eigenvalues --- 0.51142 0.51423 0.52531 0.52886 0.53476 Eigenvalues --- 0.54639 0.56418 0.57105 0.59301 0.61058 Eigenvalues --- 0.65038 0.68009 1.34424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-3.03101525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79547 0.20453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001711 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81323 0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00001 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00001 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00001 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02769 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18539 D23 2.25191 -0.00000 -0.00000 -0.00001 -0.00002 2.25189 D24 0.09528 -0.00000 -0.00000 -0.00002 -0.00002 0.09526 D25 -1.97483 -0.00000 -0.00000 -0.00002 -0.00002 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00001 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00001 2.89831 D51 2.32127 -0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 -0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 -0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00001 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00001 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 0.00000 0.00000 0.00001 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 -0.00000 -0.00001 -0.00001 -0.00001 -0.09143 D76 3.02310 -0.00000 -0.00001 -0.00001 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00001 -0.00001 -0.00001 1.24749 D78 -1.92117 -0.00000 -0.00001 -0.00000 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00001 -0.00001 -0.00001 -2.68799 D80 0.42653 -0.00000 -0.00001 -0.00001 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14155 -0.00000 -0.00001 0.00000 -0.00001 -3.14156 D86 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00002 D87 -0.00064 -0.00000 -0.00001 0.00000 -0.00001 -0.00065 D88 3.14094 -0.00000 -0.00001 0.00000 -0.00001 3.14093 D89 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.086002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732427 5.276444 7.318761 2 9 0 -1.124397 7.878687 3.771729 3 9 0 3.833931 9.718405 3.960081 4 8 0 3.139076 5.677523 4.877585 5 1 0 3.376421 5.429723 3.957982 6 7 0 5.319161 7.406067 0.969672 7 7 0 4.495511 6.001706 2.519278 8 7 0 4.997233 7.113002 3.110254 9 7 0 2.016835 7.547588 8.471756 10 7 0 -0.447655 9.373951 15.437959 11 6 0 4.708897 6.227692 1.237371 12 6 0 5.478511 7.936211 2.169404 13 6 0 4.933967 7.260249 4.555046 14 6 0 3.530274 6.987455 5.059168 15 6 0 2.380727 8.044584 4.920321 16 6 0 1.044455 7.520390 4.566171 17 6 0 0.090680 8.348022 4.105419 18 6 0 0.283304 9.778579 4.194102 19 6 0 1.558791 10.217518 4.182685 20 6 0 2.589535 9.395963 4.384068 21 6 0 3.039315 7.615321 6.291257 22 6 0 2.290188 6.928050 7.363103 23 6 0 1.089544 5.482296 8.895301 24 6 0 1.332982 6.743730 9.357239 25 6 0 0.942549 7.293529 10.668604 26 6 0 0.246926 6.522303 11.606546 27 6 0 -0.112755 7.051939 12.832781 28 6 0 0.221324 8.374060 13.142955 29 6 0 0.915976 9.154764 12.215135 30 6 0 1.270531 8.614377 10.991004 31 6 0 -0.148915 8.927353 14.412699 32 1 0 4.414275 5.518368 0.477287 33 1 0 5.925152 8.892216 2.399026 34 1 0 0.837594 6.466766 4.694173 35 1 0 -0.579352 10.398780 4.431455 36 1 0 3.646315 8.420490 6.691198 37 1 0 0.579814 4.667498 9.386901 38 1 0 -0.019787 5.495989 11.383276 39 1 0 -0.651430 6.446397 13.552219 40 1 0 1.174728 10.179388 12.455814 41 1 0 1.808545 9.212738 10.266884 42 1 0 5.278482 8.256962 4.810778 43 1 0 5.595315 6.522921 5.016552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952148 5.291980 0.000000 4 O 2.845851 4.923946 4.201590 0.000000 5 H 3.744468 5.127327 4.313017 0.981533 0.000000 6 N 7.596768 7.042325 4.061448 4.797126 4.075558 7 N 5.585309 6.055994 4.040724 2.739822 1.910340 8 N 5.634131 6.204690 2.977180 2.938844 2.485780 9 N 2.562886 5.662792 5.326303 4.204121 5.167977 10 N 9.352203 11.781117 12.255297 11.749456 12.726758 11 C 6.837218 6.570850 4.512626 4.002272 3.132726 12 C 6.900970 6.794789 3.014529 4.231888 3.728308 13 C 4.671559 6.140018 2.758005 2.414681 2.476542 14 C 3.356422 4.910983 2.959441 1.379104 1.913847 15 C 3.719598 3.692245 2.415686 2.485939 2.958885 16 C 3.617368 2.337399 3.602747 2.807236 3.190431 17 C 4.738723 1.344633 3.988859 4.125594 4.397079 18 C 5.668569 2.402002 3.558839 5.043931 5.341880 19 C 5.854856 3.583087 2.339856 4.857133 5.126135 20 C 5.130058 4.058372 1.353608 3.791088 4.065932 21 C 2.869507 4.873795 3.238635 2.400725 3.214755 22 C 1.743808 5.045896 4.663666 2.908991 3.875530 23 C 1.714979 6.074143 7.059226 4.514503 5.441479 24 C 2.543203 6.206831 6.650770 4.946319 5.920661 25 C 3.989234 7.223680 7.697038 6.400946 7.377666 26 C 4.705739 8.068745 9.030509 7.372727 8.335946 27 C 6.079597 9.154758 10.070312 8.703366 9.673055 28 C 6.767563 9.480307 9.959085 9.170656 10.148275 29 C 6.299401 8.779670 8.773715 8.418612 9.386709 30 C 4.984026 7.641652 7.564640 7.034946 8.002511 31 C 8.197106 10.736922 11.213655 10.596730 11.574218 32 H 7.352320 6.863042 5.486981 4.584113 3.633214 33 H 7.406520 7.253116 2.737277 4.923385 4.573317 34 H 3.017624 2.587245 4.482196 2.439951 2.839556 35 H 6.318163 2.661425 4.490231 6.026276 6.368976 36 H 3.733876 5.619300 3.029651 3.327213 4.060541 37 H 2.444696 6.689262 8.096377 5.282415 6.154280 38 H 4.431561 8.051897 9.369299 7.234320 8.165390 39 H 6.775512 9.896116 11.083032 9.497809 10.454979 40 H 7.123146 9.273216 8.914109 9.030781 9.980978 41 H 4.918500 7.250439 6.643316 6.581231 7.521415 42 H 5.267635 6.497659 2.224012 3.351869 3.512603 43 H 4.666452 6.967224 3.798648 2.601368 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630655 6.149581 0.000000 10 N 15.699046 14.237249 13.664955 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200964 14.602778 13 C 3.608953 2.433214 1.453653 4.892120 12.323449 14 C 4.483228 2.890403 2.442540 3.774917 11.368315 15 C 4.964849 3.796139 3.315161 3.604458 10.972132 16 C 5.587574 4.290217 4.232034 4.024905 11.129145 17 C 6.169051 5.236752 5.156538 4.838974 11.391611 18 C 6.433165 5.900211 5.522785 5.126478 11.274854 19 C 5.689296 5.400400 4.755104 5.072915 11.463796 20 C 4.802983 4.316384 3.554085 4.522573 11.463573 21 C 5.793164 4.353400 3.768892 2.409280 9.945547 22 C 7.090778 5.402241 5.044702 1.299100 8.870261 23 C 9.187282 7.247350 7.169101 2.303191 7.766230 24 C 9.310187 7.570330 7.251752 1.377650 6.860313 25 C 10.641272 8.983533 8.579143 2.458612 5.385868 26 C 11.817431 10.044896 9.751990 3.743086 4.826393 27 C 13.052374 11.344931 10.983772 4.878459 3.505831 28 C 13.233056 11.694412 11.182784 5.072180 2.591208 29 C 12.202722 10.805762 10.184513 4.219928 3.506298 30 C 10.875592 9.433806 8.845827 2.835774 4.827476 31 C 14.592091 13.098991 12.550696 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196469 33 H 2.149166 3.226977 2.128962 7.345816 14.520968 34 H 5.902426 4.280982 4.497668 4.102307 11.204130 35 H 7.465436 6.981756 6.606074 5.585116 11.054897 36 H 6.046761 4.896587 4.044460 2.566623 9.704407 37 H 10.040464 8.017297 8.055457 3.346257 7.734449 38 H 11.857314 9.960629 9.809592 4.102905 5.626910 39 H 13.960279 12.182550 11.890600 5.843231 3.488282 40 H 12.521944 11.278980 10.552429 4.848529 3.489132 41 H 10.100823 8.806584 8.111348 2.457355 5.644152 42 H 3.934434 3.309108 2.068701 4.954222 12.123254 43 H 4.151318 2.778059 2.083235 5.078769 12.379482 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611995 1.516216 0.000000 15 C 4.720762 4.144341 2.695856 1.567883 0.000000 16 C 5.116650 5.057495 3.898217 2.589664 1.478453 17 C 5.835188 5.739901 4.984259 3.819893 2.449582 18 C 6.398197 5.872300 5.301031 4.368240 2.816614 19 C 5.875096 4.962043 4.502877 3.884363 2.437484 20 C 4.942807 3.921964 3.175982 2.672388 1.468807 21 C 5.500435 4.800242 2.594265 1.467412 1.580339 22 C 6.623084 6.177079 3.871060 2.617146 2.687384 23 C 8.502895 8.397764 6.064530 4.789424 4.902340 24 C 8.808822 8.382863 6.024528 4.833311 4.740910 25 C 10.211246 9.655278 7.301240 6.185124 5.972872 26 C 11.292288 10.882476 8.499209 7.339270 7.181647 27 C 12.584961 12.072772 9.697097 8.585154 8.355228 28 C 12.903028 12.175737 9.859095 8.844175 8.507837 29 C 11.977700 11.100375 8.854965 7.920836 7.522786 30 C 10.613764 9.797328 7.528345 6.552861 6.197612 31 C 14.299503 13.511054 11.215536 10.236609 9.863246 32 H 1.080588 3.137168 4.464566 4.892169 5.500694 33 H 3.150937 1.079889 2.879962 4.054616 4.431518 34 H 5.195539 5.483780 4.174834 2.766742 2.218538 35 H 7.454242 6.919454 6.345261 5.377749 3.813568 36 H 5.973413 4.902866 2.750881 2.174988 2.208851 37 H 9.268138 9.315256 7.001988 5.728585 5.882035 38 H 11.217630 11.003700 8.618411 7.404170 7.350346 39 H 13.432662 13.014000 10.621117 9.482156 9.287509 40 H 12.408050 11.373858 9.223632 8.393295 7.924360 41 H 9.942567 8.981501 6.797468 5.919167 5.502519 42 H 4.148687 2.668286 1.085139 2.174759 2.907592 43 H 3.892956 3.180768 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639015 3.742885 4.083300 3.661892 2.647708 22 C 3.118581 4.179314 4.711228 4.633638 3.880058 23 C 4.785105 5.670369 6.419450 6.697109 6.157758 24 C 4.862179 5.630158 6.080305 6.236521 5.774573 25 C 6.107499 6.701718 6.966293 7.141191 6.828483 26 C 7.155355 7.721695 8.096232 8.395791 8.118492 27 C 8.360349 8.825422 9.067425 9.361577 9.174834 28 C 8.658379 9.038518 9.058613 9.245193 9.130762 29 C 7.822681 8.191425 8.070092 8.127909 8.011528 30 C 6.521226 6.991013 6.966193 7.000454 6.782495 31 C 10.017874 10.326328 10.263095 10.451506 10.406351 32 H 5.664164 6.313775 7.002074 6.630670 5.798996 33 H 5.513585 6.103194 5.986517 4.899283 3.914140 34 H 1.081342 2.107994 3.394911 3.853556 3.427194 35 H 3.307571 2.181937 1.088651 2.160185 3.324114 36 H 3.477872 4.397049 4.403377 3.725547 2.718672 37 H 5.620883 6.455971 7.292203 7.671048 7.171171 38 H 7.190531 7.817512 8.373569 8.754042 8.426581 39 H 9.207526 9.664829 9.977550 10.338983 10.161632 40 H 8.326687 8.617317 8.319325 8.282126 8.232163 41 H 5.995499 6.454645 6.286908 6.171664 5.937258 42 H 4.304574 5.236326 5.258080 4.251397 2.951243 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621471 5.702798 4.228347 32 H 6.331665 7.342575 9.050862 9.478894 10.911784 33 H 5.010785 6.458557 8.787050 8.609340 9.786115 34 H 2.952530 3.073435 4.322284 4.697478 6.032278 35 H 4.929631 5.373527 6.847113 6.424932 7.131675 36 H 1.084757 2.125538 4.475280 3.907788 4.939651 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207024 7.351370 43 H 3.057997 4.073609 6.035691 6.087511 7.361233 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247796 13.643862 12.776485 11.402046 33 H 11.074166 12.194514 12.175144 11.023464 9.775723 34 H 6.937786 8.214776 8.683287 7.987262 6.667064 35 H 8.197057 9.055459 8.979466 8.023045 7.045129 36 H 6.270534 7.329569 7.304649 6.205465 4.916327 37 H 2.911690 4.247270 5.289146 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082518 42 H 8.631805 9.740126 9.747499 8.640718 7.374728 43 H 8.487242 9.693057 9.916901 8.980112 7.666291 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461941 4.166375 0.000000 34 H 10.073601 5.610190 6.085536 0.000000 35 H 10.098297 8.024349 6.979189 4.187779 0.000000 36 H 8.618716 6.901070 4.882454 3.961572 5.184239 37 H 6.628428 9.736956 9.759676 5.032446 7.664705 38 H 4.579120 11.772935 11.295724 6.813340 8.525156 39 H 2.673591 14.052631 13.176765 8.982348 9.940566 40 H 2.673766 13.255372 11.196531 8.610476 8.216767 41 H 4.593569 10.783061 8.885515 6.287942 6.415682 42 H 11.050020 5.198644 2.576485 4.789560 6.248639 43 H 11.272313 4.796761 3.545954 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243085 0.000000 39 H 8.333142 4.693646 2.450829 0.000000 40 H 6.514082 6.336646 4.950902 4.297926 0.000000 41 H 4.097632 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476807 8.882137 10.717032 8.887243 43 H 3.194340 6.906359 8.550972 10.577583 9.394358 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010045 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975220777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2020 747. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000913 0.000000142 -0.000000479 2 9 0.000000716 0.000002001 -0.000000428 3 9 0.000001233 -0.000000196 0.000000636 4 8 -0.000000523 -0.000000029 -0.000000099 5 1 -0.000000400 0.000000083 -0.000000261 6 7 0.000000906 -0.000000269 0.000000608 7 7 -0.000000091 -0.000000056 0.000000033 8 7 0.000000448 -0.000000490 0.000000383 9 7 -0.000000318 -0.000000187 -0.000000012 10 7 -0.000000676 -0.000000539 -0.000000097 11 6 0.000000354 0.000000114 0.000000046 12 6 0.000000977 -0.000000358 0.000000549 13 6 0.000000291 -0.000000677 0.000000415 14 6 0.000000135 -0.000000173 0.000000011 15 6 0.000000606 0.000000247 0.000000292 16 6 0.000000320 0.000000820 -0.000000274 17 6 0.000000563 0.000001266 -0.000000217 18 6 0.000001371 0.000001533 0.000000093 19 6 0.000001506 0.000000378 0.000000543 20 6 0.000001249 0.000000635 0.000000214 21 6 0.000000021 -0.000000153 0.000000077 22 6 -0.000000320 -0.000000171 -0.000000113 23 6 -0.000001209 0.000000026 -0.000000464 24 6 -0.000000740 -0.000000202 -0.000000342 25 6 -0.000000737 -0.000000280 -0.000000246 26 6 -0.000001170 -0.000000134 -0.000000452 27 6 -0.000001171 -0.000000444 -0.000000611 28 6 -0.000000641 -0.000000375 -0.000000266 29 6 -0.000000153 -0.000000475 -0.000000103 30 6 -0.000000228 -0.000000300 0.000000067 31 6 -0.000000716 -0.000000412 0.000000146 32 1 0.000000156 0.000000312 -0.000000029 33 1 0.000001307 -0.000000690 0.000000834 34 1 -0.000000107 0.000000907 -0.000000417 35 1 0.000001502 0.000001576 0.000000156 36 1 0.000000387 -0.000000573 0.000000400 37 1 -0.000001559 0.000000190 -0.000000801 38 1 -0.000001527 0.000000037 -0.000000731 39 1 -0.000001526 -0.000000139 -0.000000630 40 1 0.000000132 -0.000000595 0.000000335 41 1 0.000000090 -0.000000497 0.000000275 42 1 0.000000626 -0.000000853 0.000000617 43 1 -0.000000170 -0.000000999 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002001 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 0.000000281 RMS 0.000000091 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 101 DE= -4.55D-13 DEPred=-1.09D-11 R= 4.19D-02 Trust test= 4.19D-02 RLast= 6.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00051 0.00136 0.00227 0.00399 0.00928 Eigenvalues --- 0.01233 0.01490 0.01528 0.01540 0.01825 Eigenvalues --- 0.01859 0.01932 0.01984 0.02053 0.02107 Eigenvalues --- 0.02128 0.02163 0.02170 0.02182 0.02210 Eigenvalues --- 0.02228 0.02235 0.02241 0.02254 0.02382 Eigenvalues --- 0.02454 0.02535 0.02591 0.02641 0.02819 Eigenvalues --- 0.02989 0.03704 0.04473 0.05212 0.05675 Eigenvalues --- 0.05701 0.05859 0.06708 0.06773 0.07557 Eigenvalues --- 0.07979 0.08486 0.09103 0.10382 0.12567 Eigenvalues --- 0.12908 0.14300 0.15785 0.15902 0.15936 Eigenvalues --- 0.15991 0.16002 0.16008 0.16019 0.16126 Eigenvalues --- 0.16794 0.17679 0.19850 0.20696 0.21141 Eigenvalues --- 0.22016 0.22636 0.22901 0.23169 0.23967 Eigenvalues --- 0.24266 0.24332 0.24413 0.24649 0.25012 Eigenvalues --- 0.25281 0.25739 0.26034 0.27170 0.28545 Eigenvalues --- 0.29269 0.30051 0.30807 0.31905 0.32355 Eigenvalues --- 0.33331 0.34144 0.34420 0.35029 0.35036 Eigenvalues --- 0.35299 0.35356 0.35405 0.35472 0.35481 Eigenvalues --- 0.35534 0.35639 0.35732 0.35860 0.35930 Eigenvalues --- 0.36060 0.36281 0.36881 0.40708 0.42270 Eigenvalues --- 0.42466 0.42801 0.44092 0.46049 0.46446 Eigenvalues --- 0.46921 0.47994 0.48441 0.49282 0.50019 Eigenvalues --- 0.51080 0.51550 0.52455 0.52818 0.53478 Eigenvalues --- 0.54640 0.56417 0.56958 0.59280 0.60814 Eigenvalues --- 0.65058 0.67844 1.34026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.88766427D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32763 0.67237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00001 -0.00000 -0.00001 -0.81323 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00001 0.00001 0.00001 -0.87104 D21 -3.02769 0.00000 0.00001 0.00001 0.00001 -3.02767 D22 1.18539 0.00000 0.00001 0.00001 0.00001 1.18541 D23 2.25189 0.00000 0.00001 0.00001 0.00002 2.25191 D24 0.09526 0.00000 0.00001 0.00001 0.00002 0.09528 D25 -1.97485 0.00000 0.00001 0.00001 0.00002 -1.97483 D26 -0.00787 0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45040 0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00001 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00001 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00001 -0.80588 D53 0.03127 0.00000 0.00001 0.00001 0.00001 0.03129 D54 3.04261 0.00000 0.00000 0.00000 0.00001 3.04262 D55 -2.52025 0.00000 0.00001 0.00000 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00001 0.49110 D57 1.19204 0.00000 0.00001 0.00001 0.00002 1.19205 D58 -2.07981 0.00000 0.00001 0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00001 -0.00000 -0.00001 2.76663 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 0.00001 0.00002 -0.09141 D76 3.02309 0.00000 0.00001 0.00001 0.00002 3.02310 D77 1.24749 0.00000 0.00001 0.00001 0.00002 1.24751 D78 -1.92118 0.00000 0.00001 0.00001 0.00002 -1.92117 D79 -2.68799 0.00000 0.00001 0.00001 0.00002 -2.68797 D80 0.42652 0.00000 0.00001 0.00001 0.00002 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D86 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D87 -0.00065 0.00000 0.00000 -0.00001 -0.00001 -0.00066 D88 3.14093 0.00000 0.00000 -0.00001 -0.00001 3.14093 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.103882D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732463 5.276432 7.318771 2 9 0 -1.124407 7.878702 3.771782 3 9 0 3.833929 9.718397 3.960057 4 8 0 3.139078 5.677521 4.877581 5 1 0 3.376413 5.429724 3.957974 6 7 0 5.319162 7.406062 0.969661 7 7 0 4.495489 6.001713 2.519264 8 7 0 4.997229 7.113000 3.110242 9 7 0 2.016843 7.547586 8.471755 10 7 0 -0.447700 9.373964 15.437935 11 6 0 4.708878 6.227697 1.237357 12 6 0 5.478522 7.936202 2.169393 13 6 0 4.933969 7.260245 4.555035 14 6 0 3.530278 6.987452 5.059164 15 6 0 2.380734 8.044583 4.920327 16 6 0 1.044456 7.520394 4.566191 17 6 0 0.090677 8.348031 4.105457 18 6 0 0.283307 9.778588 4.194145 19 6 0 1.558795 10.217519 4.182710 20 6 0 2.589541 9.395962 4.384072 21 6 0 3.039330 7.615317 6.291258 22 6 0 2.290207 6.928045 7.363106 23 6 0 1.089575 5.482286 8.895309 24 6 0 1.332997 6.743726 9.357240 25 6 0 0.942552 7.293528 10.668600 26 6 0 0.246928 6.522302 11.606541 27 6 0 -0.112765 7.051941 12.832771 28 6 0 0.221302 8.374066 13.142941 29 6 0 0.915956 9.154770 12.215122 30 6 0 1.270523 8.614380 10.990996 31 6 0 -0.148949 8.927362 14.412680 32 1 0 4.414244 5.518379 0.477272 33 1 0 5.925178 8.892198 2.399017 34 1 0 0.837594 6.466769 4.694191 35 1 0 -0.579343 10.398791 4.431518 36 1 0 3.646335 8.420482 6.691197 37 1 0 0.579852 4.667485 9.386912 38 1 0 -0.019778 5.495985 11.383273 39 1 0 -0.651442 6.446400 13.552207 40 1 0 1.174700 10.179397 12.455798 41 1 0 1.808538 9.212741 10.266877 42 1 0 5.278487 8.256958 4.810765 43 1 0 5.595319 6.522916 5.016537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952157 5.291976 0.000000 4 O 2.845847 4.923951 4.201589 0.000000 5 H 3.744466 5.127332 4.313008 0.981533 0.000000 6 N 7.596771 7.042361 4.061438 4.797130 4.075562 7 N 5.585303 6.055998 4.040704 2.739819 1.910338 8 N 5.634128 6.204705 2.977172 2.938845 2.485782 9 N 2.562885 5.662759 5.326316 4.204122 5.167977 10 N 9.352203 11.781039 12.255312 11.749458 12.726758 11 C 6.837218 6.570870 4.512606 4.002274 3.132728 12 C 6.900973 6.794823 3.014529 4.231893 3.728313 13 C 4.671552 6.140024 2.758006 2.414682 2.476544 14 C 3.356419 4.910985 2.959443 1.379104 1.913847 15 C 3.719603 3.692247 2.415688 2.485939 2.958882 16 C 3.617378 2.337399 3.602745 2.807238 3.190431 17 C 4.738731 1.344633 3.988856 4.125597 4.397082 18 C 5.668576 2.402003 3.558839 5.043933 5.341882 19 C 5.854860 3.583085 2.339857 4.857131 5.126131 20 C 5.130065 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873791 3.238646 2.400726 3.214755 22 C 1.743808 5.045884 4.663677 2.908991 3.875529 23 C 1.714979 6.074130 7.059237 4.514501 5.441477 24 C 2.543202 6.206798 6.650783 4.946318 5.920660 25 C 3.989234 7.223631 7.697051 6.400946 7.377665 26 C 4.705738 8.068694 9.030521 7.372726 8.335944 27 C 6.079597 9.154697 10.070324 8.703365 9.673054 28 C 6.767562 9.480240 9.959099 9.170657 10.148275 29 C 6.299400 8.779603 8.773730 8.418613 9.386709 30 C 4.984026 7.641594 7.564655 7.034947 8.002512 31 C 8.197106 10.736849 11.213669 10.596731 11.574218 32 H 7.352319 6.863058 5.486958 4.584113 3.633214 33 H 7.406525 7.253158 2.737294 4.923392 4.573323 34 H 3.017634 2.587246 4.482193 2.439953 2.839556 35 H 6.318167 2.661427 4.490231 6.026277 6.368977 36 H 3.733873 5.619296 3.029670 3.327213 4.060541 37 H 2.444696 6.689253 8.096387 5.282413 6.154278 38 H 4.431560 8.051853 9.369309 7.234318 8.165388 39 H 6.775511 9.896055 11.083044 9.497808 10.454977 40 H 7.123146 9.273146 8.914126 9.030783 9.980979 41 H 4.918500 7.250386 6.643333 6.581233 7.521416 42 H 5.267628 6.497662 2.224018 3.351869 3.512604 43 H 4.666439 6.967229 3.798650 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630653 6.149584 0.000000 10 N 15.699054 14.237249 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431970 12 C 1.321287 2.197956 1.339590 7.200973 14.602790 13 C 3.608953 2.433214 1.453653 4.892125 12.323461 14 C 4.483233 2.890399 2.442540 3.774919 11.368318 15 C 4.964860 3.796131 3.315162 3.604450 10.972118 16 C 5.587594 4.290213 4.232041 4.024886 11.129110 17 C 6.169083 5.236753 5.156550 4.838945 11.391552 18 C 6.433197 5.900211 5.522796 5.126448 11.274791 19 C 5.689318 5.400393 4.755109 5.072895 11.463756 20 C 4.802992 4.316373 3.554085 4.522569 11.463560 21 C 5.793170 4.353396 3.768892 2.409281 9.945548 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187286 7.247345 7.169100 2.303191 7.766230 24 C 9.310193 7.570327 7.251754 1.377650 6.860313 25 C 10.641278 8.983531 8.579147 2.458612 5.385868 26 C 11.817437 10.044894 9.751993 3.743086 4.826393 27 C 13.052380 11.344929 10.983776 4.878459 3.505831 28 C 13.233063 11.694411 11.182791 5.072181 2.591208 29 C 12.202730 10.805762 10.184521 4.219928 3.506298 30 C 10.875600 9.433805 8.845833 2.835775 4.827477 31 C 14.592099 13.098991 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345830 14.520987 34 H 5.902444 4.280978 4.497674 4.102290 11.204098 35 H 7.465470 6.981757 6.606084 5.585076 11.054810 36 H 6.046766 4.896584 4.044461 2.566628 9.704416 37 H 10.040468 8.017292 8.055455 3.346257 7.734448 38 H 11.857318 9.960625 9.809594 4.102905 5.626911 39 H 13.960284 12.182548 11.890604 5.843231 3.488283 40 H 12.521953 11.278980 10.552438 4.848529 3.489132 41 H 10.100832 8.806584 8.111355 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123269 43 H 4.151315 2.778067 2.083236 5.078776 12.379503 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612002 1.516216 0.000000 15 C 4.720762 4.144354 2.695855 1.567882 0.000000 16 C 5.116658 5.057517 3.898220 2.589665 1.478454 17 C 5.835203 5.739932 4.984263 3.819894 2.449583 18 C 6.398211 5.872331 5.301033 4.368240 2.816614 19 C 5.875100 4.962067 4.502876 3.884360 2.437482 20 C 4.942803 3.921978 3.175981 2.672388 1.468807 21 C 5.500435 4.800249 2.594264 1.467412 1.580338 22 C 6.623085 6.177086 3.871059 2.617146 2.687382 23 C 8.502895 8.397768 6.064527 4.789423 4.902340 24 C 8.808822 8.382871 6.024531 4.833312 4.740905 25 C 10.211246 9.655287 7.301246 6.185126 5.972863 26 C 11.292288 10.882484 8.499215 7.339271 7.181638 27 C 12.584961 12.072781 9.697105 8.585155 8.355217 28 C 12.903029 12.175748 9.859105 8.844177 8.507825 29 C 11.977702 11.100387 8.854976 7.920839 7.522774 30 C 10.613765 9.797339 7.528354 6.552863 6.197601 31 C 14.299504 13.511066 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054626 4.431539 34 H 5.195545 5.483798 4.174836 2.766742 2.218538 35 H 7.454258 6.919485 6.345261 5.377747 3.813566 36 H 5.973414 4.902871 2.750880 2.174989 2.208852 37 H 9.268137 9.315260 7.001985 5.728583 5.882036 38 H 11.217629 11.003706 8.618414 7.404169 7.350338 39 H 13.432661 13.014009 10.621124 9.482157 9.287499 40 H 12.408052 11.373871 9.223644 8.393299 7.924347 41 H 9.942569 8.981513 6.797478 5.919170 5.502508 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892959 3.180763 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661887 2.647709 22 C 3.118575 4.179302 4.711216 4.633630 3.880059 23 C 4.785101 5.670360 6.419441 6.697104 6.157761 24 C 4.862162 5.630131 6.080278 6.236505 5.774570 25 C 6.107475 6.701680 6.966253 7.141166 6.828477 26 C 7.155331 7.721655 8.096192 8.395766 8.118486 27 C 8.360321 8.825375 9.067377 9.361547 9.174825 28 C 8.658348 9.038465 9.058558 9.245158 9.130751 29 C 7.822650 8.191373 8.070035 8.127874 8.011517 30 C 6.521199 6.990967 6.966143 7.000423 6.782486 31 C 10.017840 10.326272 10.263034 10.451468 10.406339 32 H 5.664167 6.313786 7.002083 6.630669 5.798989 33 H 5.513614 6.103234 5.986559 4.899320 3.914166 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725543 2.718676 37 H 5.620881 6.455965 7.292197 7.671045 7.171175 38 H 7.190510 7.817478 8.373536 8.754021 8.426575 39 H 9.207498 9.664783 9.977502 10.338954 10.161623 40 H 8.326654 8.617262 8.319263 8.282088 8.232151 41 H 5.995472 6.454601 6.286858 6.171632 5.937250 42 H 4.304574 5.236327 5.258079 4.251395 2.951242 43 H 4.680612 5.870451 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911781 33 H 5.010797 6.458568 8.787058 8.609351 9.786129 34 H 2.952529 3.073429 4.322280 4.697463 6.032256 35 H 4.929620 5.373509 6.847097 6.424896 7.131621 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759960 4.148526 6.475283 6.207027 7.351377 43 H 3.057994 4.073608 6.035687 6.087515 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776482 11.402043 33 H 11.074179 12.194529 12.175162 11.023483 9.775740 34 H 6.937763 8.214749 8.683259 7.987234 6.667039 35 H 8.197002 9.055394 8.979389 8.022968 7.045061 36 H 6.270539 7.329575 7.304656 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631812 9.740135 9.747511 8.640731 7.374739 43 H 8.487251 9.693070 9.916917 8.980129 7.666305 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073570 5.610193 6.085560 0.000000 35 H 10.098214 8.024362 6.979232 4.187780 0.000000 36 H 8.618724 6.901068 4.882464 3.961572 5.184227 37 H 6.628427 9.736954 9.759683 5.032444 7.664694 38 H 4.579120 11.772931 11.295735 6.813320 8.525111 39 H 2.673591 14.052627 13.176779 8.982321 9.940501 40 H 2.673766 13.255370 11.196552 8.610447 8.216683 41 H 4.593569 10.783060 8.885533 6.287919 6.415615 42 H 11.050035 5.198643 2.576484 4.789560 6.248635 43 H 11.272332 4.796766 3.545944 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097641 4.789922 4.289913 4.949499 2.475389 42 H 2.495332 7.476804 8.882141 10.717041 8.887259 43 H 3.194335 6.906353 8.550978 10.577596 9.394377 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010059 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979811866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 72. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2673 2478. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 72. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2820 105. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001004 0.000000142 -0.000000535 2 9 0.000000599 0.000001910 -0.000000485 3 9 0.000001328 -0.000000112 0.000000714 4 8 -0.000000506 -0.000000070 -0.000000126 5 1 -0.000000400 0.000000065 -0.000000263 6 7 0.000000829 -0.000000165 0.000000510 7 7 0.000000124 -0.000000151 0.000000073 8 7 0.000000476 -0.000000412 0.000000380 9 7 -0.000000246 -0.000000246 -0.000000011 10 7 -0.000000616 -0.000000608 -0.000000159 11 6 0.000000363 0.000000070 0.000000116 12 6 0.000000837 -0.000000415 0.000000595 13 6 0.000000222 -0.000000723 0.000000336 14 6 0.000000222 0.000000029 0.000000088 15 6 0.000000317 0.000000168 0.000000035 16 6 0.000000401 0.000000892 -0.000000173 17 6 0.000000783 0.000001459 -0.000000155 18 6 0.000001264 0.000001133 0.000000102 19 6 0.000001607 0.000000846 0.000000397 20 6 0.000001127 0.000000297 0.000000434 21 6 0.000000057 -0.000000279 0.000000194 22 6 -0.000000317 -0.000000179 -0.000000108 23 6 -0.000001206 0.000000047 -0.000000572 24 6 -0.000000712 -0.000000103 -0.000000300 25 6 -0.000000731 -0.000000216 -0.000000252 26 6 -0.000001193 -0.000000106 -0.000000502 27 6 -0.000001161 -0.000000226 -0.000000495 28 6 -0.000000670 -0.000000409 -0.000000173 29 6 -0.000000209 -0.000000518 0.000000077 30 6 -0.000000234 -0.000000406 0.000000052 31 6 -0.000000694 -0.000000414 0.000000003 32 1 0.000000199 0.000000301 -0.000000033 33 1 0.000001254 -0.000000658 0.000000839 34 1 -0.000000105 0.000000966 -0.000000420 35 1 0.000001523 0.000001599 0.000000075 36 1 0.000000365 -0.000000541 0.000000367 37 1 -0.000001570 0.000000163 -0.000000805 38 1 -0.000001555 0.000000029 -0.000000744 39 1 -0.000001522 -0.000000125 -0.000000656 40 1 0.000000162 -0.000000643 0.000000340 41 1 0.000000118 -0.000000495 0.000000252 42 1 0.000000611 -0.000000861 0.000000628 43 1 -0.000000136 -0.000001038 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 102 DE= 3.18D-12 DEPred=-4.10D-11 R=-7.76D-02 Trust test=-7.76D-02 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.00168 0.00276 0.00349 0.00954 Eigenvalues --- 0.01190 0.01489 0.01529 0.01546 0.01826 Eigenvalues --- 0.01861 0.01943 0.01983 0.02046 0.02107 Eigenvalues --- 0.02128 0.02147 0.02170 0.02180 0.02211 Eigenvalues --- 0.02227 0.02235 0.02242 0.02255 0.02390 Eigenvalues --- 0.02463 0.02538 0.02592 0.02645 0.02855 Eigenvalues --- 0.02922 0.03696 0.04266 0.05180 0.05649 Eigenvalues --- 0.05730 0.05863 0.06611 0.06766 0.07556 Eigenvalues --- 0.08003 0.08467 0.09141 0.10208 0.12500 Eigenvalues --- 0.13042 0.14300 0.15786 0.15922 0.15931 Eigenvalues --- 0.15970 0.16002 0.16004 0.16020 0.16101 Eigenvalues --- 0.16775 0.17579 0.19816 0.20643 0.21139 Eigenvalues --- 0.22031 0.22600 0.22908 0.23083 0.23981 Eigenvalues --- 0.24254 0.24333 0.24400 0.24739 0.25018 Eigenvalues --- 0.25193 0.25838 0.26072 0.27126 0.28459 Eigenvalues --- 0.29387 0.30064 0.30968 0.31716 0.32284 Eigenvalues --- 0.33316 0.34067 0.34418 0.34971 0.35041 Eigenvalues --- 0.35294 0.35351 0.35401 0.35472 0.35482 Eigenvalues --- 0.35550 0.35642 0.35733 0.35866 0.35927 Eigenvalues --- 0.36076 0.36275 0.36800 0.40694 0.42212 Eigenvalues --- 0.42456 0.42779 0.44238 0.46053 0.46363 Eigenvalues --- 0.46905 0.47873 0.48421 0.49200 0.49799 Eigenvalues --- 0.51121 0.51599 0.52481 0.52793 0.53434 Eigenvalues --- 0.54681 0.56382 0.56936 0.59267 0.60867 Eigenvalues --- 0.65046 0.67816 1.31250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.29022344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95218 0.04782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81323 -0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18539 D23 2.25191 -0.00000 -0.00000 -0.00002 -0.00002 2.25189 D24 0.09528 -0.00000 -0.00000 -0.00002 -0.00002 0.09526 D25 -1.97483 -0.00000 -0.00000 -0.00002 -0.00002 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00001 -0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00001 -0.00001 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 -0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03129 0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 -0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 0.00000 0.00000 0.00001 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 -0.00000 -0.00000 -0.00001 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00001 -0.00001 3.02309 D77 1.24751 -0.00000 -0.00000 -0.00001 -0.00001 1.24749 D78 -1.92117 -0.00000 -0.00000 -0.00001 -0.00001 -1.92118 D79 -2.68797 -0.00000 -0.00000 -0.00001 -0.00001 -2.68799 D80 0.42654 -0.00000 -0.00000 -0.00001 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D86 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00003 D87 -0.00066 -0.00000 0.00000 0.00001 0.00001 -0.00065 D88 3.14093 -0.00000 0.00000 0.00001 0.00001 3.14094 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.095732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732438 5.276440 7.318764 2 9 0 -1.124398 7.878697 3.771744 3 9 0 3.833935 9.718403 3.960080 4 8 0 3.139075 5.677523 4.877584 5 1 0 3.376417 5.429723 3.957980 6 7 0 5.319156 7.406066 0.969668 7 7 0 4.495505 6.001706 2.519273 8 7 0 4.997232 7.113000 3.110251 9 7 0 2.016838 7.547586 8.471756 10 7 0 -0.447673 9.373956 15.437951 11 6 0 4.708889 6.227693 1.237367 12 6 0 5.478510 7.936208 2.169400 13 6 0 4.933968 7.260246 4.555043 14 6 0 3.530275 6.987453 5.059167 15 6 0 2.380730 8.044584 4.920323 16 6 0 1.044456 7.520394 4.566177 17 6 0 0.090682 8.348029 4.105430 18 6 0 0.283309 9.778585 4.194114 19 6 0 1.558797 10.217521 4.182693 20 6 0 2.589540 9.395963 4.384072 21 6 0 3.039321 7.615319 6.291258 22 6 0 2.290195 6.928047 7.363104 23 6 0 1.089553 5.482293 8.895304 24 6 0 1.332987 6.743728 9.357239 25 6 0 0.942550 7.293528 10.668603 26 6 0 0.246934 6.522300 11.606547 27 6 0 -0.112752 7.051937 12.832781 28 6 0 0.221316 8.374062 13.142950 29 6 0 0.915963 9.154768 12.215128 30 6 0 1.270522 8.614380 10.990998 31 6 0 -0.148928 8.927356 14.412692 32 1 0 4.414263 5.518370 0.477282 33 1 0 5.925154 8.892211 2.399023 34 1 0 0.837593 6.466769 4.694179 35 1 0 -0.579345 10.398788 4.431471 36 1 0 3.646322 8.420486 6.691198 37 1 0 0.579824 4.667494 9.386904 38 1 0 -0.019771 5.495983 11.383281 39 1 0 -0.651422 6.446393 13.552220 40 1 0 1.174707 10.179395 12.455804 41 1 0 1.808532 9.212742 10.266877 42 1 0 5.278486 8.256957 4.810775 43 1 0 5.595315 6.522915 5.016547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245436 0.000000 3 F 5.952149 5.291980 0.000000 4 O 2.845849 4.923947 4.201590 0.000000 5 H 3.744467 5.127329 4.313016 0.981533 0.000000 6 N 7.596767 7.042329 4.061446 4.797126 4.075558 7 N 5.585307 6.055996 4.040722 2.739822 1.910340 8 N 5.634129 6.204693 2.977179 2.938844 2.485781 9 N 2.562885 5.662784 5.326304 4.204121 5.167976 10 N 9.352204 11.781092 12.255298 11.749456 12.726758 11 C 6.837217 6.570854 4.512623 4.002272 3.132726 12 C 6.900969 6.794793 3.014529 4.231888 3.728308 13 C 4.671556 6.140020 2.758005 2.414681 2.476542 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415686 2.485939 2.958885 16 C 3.617372 2.337399 3.602747 2.807237 3.190432 17 C 4.738727 1.344633 3.988859 4.125594 4.397080 18 C 5.668573 2.402002 3.558839 5.043931 5.341880 19 C 5.854859 3.583087 2.339856 4.857133 5.126134 20 C 5.130060 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238636 2.400725 3.214755 22 C 1.743808 5.045894 4.663667 2.908990 3.875530 23 C 1.714979 6.074142 7.059228 4.514502 5.441478 24 C 2.543203 6.206824 6.650771 4.946318 5.920661 25 C 3.989234 7.223667 7.697038 6.400945 7.377665 26 C 4.705739 8.068737 9.030510 7.372726 8.335945 27 C 6.079597 9.154745 10.070313 8.703365 9.673054 28 C 6.767562 9.480287 9.959085 9.170656 10.148275 29 C 6.299400 8.779645 8.773715 8.418612 9.386709 30 C 4.984026 7.641630 7.564639 7.034946 8.002511 31 C 8.197106 10.736900 11.213655 10.596730 11.574218 32 H 7.352319 6.863045 5.486979 4.584112 3.633213 33 H 7.406519 7.253121 2.737278 4.923385 4.573318 34 H 3.017628 2.587245 4.482196 2.439952 2.839557 35 H 6.318168 2.661425 4.490231 6.026277 6.368976 36 H 3.733875 5.619299 3.029652 3.327213 4.060541 37 H 2.444696 6.689262 8.096378 5.282414 6.154279 38 H 4.431561 8.051895 9.369300 7.234318 8.165389 39 H 6.775512 9.896106 11.083033 9.497808 10.454978 40 H 7.123146 9.273187 8.914109 9.030782 9.980978 41 H 4.918500 7.250414 6.643315 6.581231 7.521415 42 H 5.267632 6.497660 2.224013 3.351869 3.512603 43 H 4.666447 6.967225 3.798648 2.601368 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149582 0.000000 10 N 15.699048 14.237250 13.664959 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602781 13 C 3.608953 2.433214 1.453653 4.892122 12.323454 14 C 4.483228 2.890403 2.442540 3.774918 11.368316 15 C 4.964849 3.796138 3.315161 3.604456 10.972127 16 C 5.587576 4.290217 4.232036 4.024900 11.129133 17 C 6.169055 5.236754 5.156541 4.838966 11.391593 18 C 6.433168 5.900212 5.522787 5.126470 11.274835 19 C 5.689298 5.400400 4.755105 5.072910 11.463784 20 C 4.802983 4.316383 3.554085 4.522571 11.463568 21 C 5.793164 4.353399 3.768892 2.409281 9.945548 22 C 7.090778 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310187 7.570330 7.251753 1.377650 6.860313 25 C 10.641272 8.983533 8.579145 2.458612 5.385868 26 C 11.817431 10.044895 9.751990 3.743086 4.826393 27 C 13.052374 11.344931 10.983773 4.878459 3.505831 28 C 13.233056 11.694412 11.182787 5.072181 2.591208 29 C 12.202723 10.805763 10.184516 4.219928 3.506298 30 C 10.875593 9.433806 8.845829 2.835775 4.827477 31 C 14.592092 13.098992 12.550699 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196467 33 H 2.149166 3.226977 2.128962 7.345818 14.520973 34 H 5.902428 4.280983 4.497670 4.102301 11.204119 35 H 7.465439 6.981757 6.606076 5.585107 11.054872 36 H 6.046761 4.896587 4.044461 2.566624 9.704410 37 H 10.040463 8.017295 8.055456 3.346257 7.734449 38 H 11.857313 9.960627 9.809592 4.102905 5.626911 39 H 13.960279 12.182550 11.890601 5.843231 3.488282 40 H 12.521945 11.278981 10.552433 4.848529 3.489133 41 H 10.100824 8.806585 8.111352 2.457355 5.644152 42 H 3.934434 3.309108 2.068701 4.954224 12.123260 43 H 4.151318 2.778060 2.083235 5.078772 12.379491 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144342 2.695856 1.567883 0.000000 16 C 5.116651 5.057497 3.898218 2.589665 1.478453 17 C 5.835190 5.739905 4.984260 3.819893 2.449582 18 C 6.398199 5.872303 5.301031 4.368240 2.816614 19 C 5.875096 4.962045 4.502877 3.884362 2.437484 20 C 4.942806 3.921965 3.175982 2.672388 1.468807 21 C 5.500434 4.800243 2.594265 1.467412 1.580339 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064529 4.789423 4.902341 24 C 8.808822 8.382864 6.024529 4.833311 4.740909 25 C 10.211245 9.655280 7.301243 6.185125 5.972869 26 C 11.292287 10.882476 8.499210 7.339270 7.181645 27 C 12.584961 12.072773 9.697099 8.585154 8.355225 28 C 12.903028 12.175739 9.859099 8.844176 8.507833 29 C 11.977700 11.100378 8.854970 7.920837 7.522781 30 C 10.613764 9.797331 7.528349 6.552862 6.197606 31 C 14.299503 13.511057 11.215541 10.236610 9.863241 32 H 1.080588 3.137168 4.464566 4.892168 5.500693 33 H 3.150937 1.079889 2.879963 4.054617 4.431520 34 H 5.195540 5.483783 4.174835 2.766743 2.218538 35 H 7.454244 6.919457 6.345261 5.377749 3.813567 36 H 5.973413 4.902866 2.750882 2.174988 2.208851 37 H 9.268137 9.315256 7.001987 5.728584 5.882036 38 H 11.217629 11.003699 8.618410 7.404169 7.350346 39 H 13.432661 13.014001 10.621118 9.482156 9.287508 40 H 12.408051 11.373861 9.223638 8.393296 7.924353 41 H 9.942568 8.981504 6.797474 5.919168 5.502512 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892957 3.180768 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639015 3.742884 4.083299 3.661891 2.647708 22 C 3.118580 4.179312 4.711226 4.633637 3.880058 23 C 4.785105 5.670369 6.419450 6.697109 6.157759 24 C 4.862174 5.630152 6.080299 6.236518 5.774571 25 C 6.107492 6.701708 6.966283 7.141184 6.828480 26 C 7.155351 7.721688 8.096226 8.395788 8.118491 27 C 8.360342 8.825412 9.067416 9.361571 9.174831 28 C 8.658369 9.038502 9.058598 9.245182 9.130757 29 C 7.822669 8.191406 8.070072 8.127896 8.011522 30 C 6.521215 6.990996 6.966175 7.000441 6.782490 31 C 10.017863 10.326311 10.263077 10.451494 10.406346 32 H 5.664164 6.313777 7.002075 6.630669 5.798995 33 H 5.513588 6.103198 5.986521 4.899286 3.914142 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403376 3.725546 2.718672 37 H 5.620883 6.455971 7.292204 7.671049 7.171172 38 H 7.190530 7.817511 8.373569 8.754042 8.426582 39 H 9.207521 9.664822 9.977543 10.338980 10.161631 40 H 8.326672 8.617294 8.319300 8.282109 8.232155 41 H 5.995484 6.454624 6.286885 6.171648 5.937250 42 H 4.304574 5.236327 5.258080 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342575 9.050861 9.478893 10.911782 33 H 5.010787 6.458558 8.787050 8.609341 9.786117 34 H 2.952529 3.073433 4.322283 4.697473 6.032271 35 H 4.929629 5.373525 6.847112 6.424925 7.131662 36 H 1.084757 2.125538 4.475280 3.907789 4.939652 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207025 7.351373 43 H 3.057996 4.073609 6.035689 6.087513 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643861 12.776483 11.402044 33 H 11.074167 12.194517 12.175148 11.023469 9.775727 34 H 6.937781 8.214769 8.683277 7.987250 6.667053 35 H 8.197049 9.055447 8.979445 8.023019 7.045106 36 H 6.270535 7.329571 7.304651 6.205469 4.916331 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631806 9.740129 9.747504 8.640725 7.374733 43 H 8.487243 9.693060 9.916907 8.980121 7.666299 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461945 4.166375 0.000000 34 H 10.073590 5.610191 6.085539 0.000000 35 H 10.098274 8.024351 6.979193 4.187780 0.000000 36 H 8.618719 6.901069 4.882455 3.961572 5.184236 37 H 6.628428 9.736954 9.759676 5.032445 7.664706 38 H 4.579120 11.772933 11.295725 6.813339 8.525155 39 H 2.673591 14.052630 13.176767 8.982342 9.940557 40 H 2.673766 13.255371 11.196537 8.610462 8.216735 41 H 4.593569 10.783060 8.885519 6.287929 6.415654 42 H 11.050026 5.198644 2.576485 4.789561 6.248639 43 H 11.272321 4.796761 3.545954 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333143 4.693646 2.450829 0.000000 40 H 6.514087 6.336646 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882136 10.717034 8.887251 43 H 3.194339 6.906357 8.550970 10.577585 9.394369 41 42 43 41 H 0.000000 42 H 6.536295 0.000000 43 H 7.010055 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201958 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977053117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000021 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000944 0.000000110 -0.000000457 2 9 0.000000738 0.000001981 -0.000000418 3 9 0.000001231 -0.000000195 0.000000633 4 8 -0.000000483 -0.000000031 -0.000000178 5 1 -0.000000408 0.000000096 -0.000000205 6 7 0.000000909 -0.000000231 0.000000512 7 7 -0.000000052 -0.000000045 0.000000016 8 7 0.000000418 -0.000000508 0.000000369 9 7 -0.000000313 -0.000000174 -0.000000011 10 7 -0.000000722 -0.000000471 0.000000088 11 6 0.000000347 0.000000073 0.000000108 12 6 0.000000969 -0.000000378 0.000000594 13 6 0.000000254 -0.000000659 0.000000441 14 6 0.000000094 -0.000000200 0.000000064 15 6 0.000000696 0.000000255 0.000000278 16 6 0.000000276 0.000000835 -0.000000278 17 6 0.000000518 0.000001349 -0.000000257 18 6 0.000001415 0.000001468 0.000000111 19 6 0.000001397 0.000000471 0.000000497 20 6 0.000001272 0.000000597 0.000000277 21 6 0.000000090 -0.000000182 0.000000092 22 6 -0.000000342 -0.000000154 -0.000000148 23 6 -0.000001171 0.000000039 -0.000000498 24 6 -0.000000756 -0.000000217 -0.000000351 25 6 -0.000000719 -0.000000258 -0.000000256 26 6 -0.000001215 -0.000000135 -0.000000432 27 6 -0.000001157 -0.000000154 -0.000000498 28 6 -0.000000696 -0.000000333 -0.000000108 29 6 -0.000000253 -0.000000574 0.000000140 30 6 -0.000000216 -0.000000313 0.000000105 31 6 -0.000000546 -0.000000648 -0.000000440 32 1 0.000000166 0.000000315 -0.000000035 33 1 0.000001289 -0.000000681 0.000000844 34 1 -0.000000103 0.000000879 -0.000000419 35 1 0.000001529 0.000001558 0.000000142 36 1 0.000000382 -0.000000570 0.000000399 37 1 -0.000001561 0.000000184 -0.000000806 38 1 -0.000001567 0.000000034 -0.000000760 39 1 -0.000001538 -0.000000124 -0.000000692 40 1 0.000000168 -0.000000656 0.000000316 41 1 0.000000136 -0.000000500 0.000000263 42 1 0.000000621 -0.000000851 0.000000621 43 1 -0.000000152 -0.000001003 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001981 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 0.000000204 RMS 0.000000064 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 103 DE= 2.00D-11 DEPred=-7.10D-12 R=-2.82D+00 Trust test=-2.82D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00045 0.00166 0.00239 0.00389 0.00946 Eigenvalues --- 0.01247 0.01491 0.01532 0.01534 0.01826 Eigenvalues --- 0.01860 0.01925 0.01983 0.02051 0.02106 Eigenvalues --- 0.02127 0.02165 0.02170 0.02188 0.02211 Eigenvalues --- 0.02227 0.02235 0.02241 0.02255 0.02391 Eigenvalues --- 0.02455 0.02536 0.02585 0.02643 0.02809 Eigenvalues --- 0.03001 0.03701 0.04359 0.05220 0.05640 Eigenvalues --- 0.05739 0.05868 0.06495 0.06772 0.07552 Eigenvalues --- 0.08010 0.08569 0.09140 0.10429 0.12528 Eigenvalues --- 0.12931 0.14299 0.15817 0.15900 0.15934 Eigenvalues --- 0.15994 0.16002 0.16006 0.16019 0.16119 Eigenvalues --- 0.16829 0.17658 0.19923 0.20687 0.21134 Eigenvalues --- 0.22023 0.22670 0.22907 0.23199 0.23941 Eigenvalues --- 0.24249 0.24335 0.24406 0.24668 0.25015 Eigenvalues --- 0.25234 0.25844 0.26051 0.27235 0.28501 Eigenvalues --- 0.29145 0.30047 0.30855 0.31858 0.32276 Eigenvalues --- 0.33314 0.33832 0.34396 0.35005 0.35034 Eigenvalues --- 0.35235 0.35357 0.35387 0.35474 0.35483 Eigenvalues --- 0.35546 0.35667 0.35740 0.35872 0.35939 Eigenvalues --- 0.36076 0.36276 0.36632 0.40680 0.42044 Eigenvalues --- 0.42431 0.42787 0.43634 0.46063 0.46457 Eigenvalues --- 0.46885 0.47807 0.48436 0.49273 0.50021 Eigenvalues --- 0.51090 0.51494 0.52433 0.52785 0.53508 Eigenvalues --- 0.54733 0.56410 0.56942 0.59293 0.60830 Eigenvalues --- 0.65045 0.67880 1.34512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.04034732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20477 0.79523 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10752 A35 2.07242 0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00001 -0.00001 0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00001 0.00000 -3.02768 D22 1.18539 0.00000 0.00001 -0.00001 0.00000 1.18540 D23 2.25189 0.00000 0.00001 -0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00001 -0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00001 -0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00001 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00001 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00000 -0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03127 0.00000 0.00001 -0.00001 0.00000 0.03128 D54 3.04261 0.00000 0.00001 -0.00000 0.00000 3.04261 D55 -2.52025 0.00000 0.00001 -0.00001 0.00000 -2.52024 D56 0.49109 0.00000 0.00001 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00001 -0.00001 0.00000 1.19204 D58 -2.07981 0.00000 0.00001 -0.00001 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00001 0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00001 -0.00001 0.00000 -0.09142 D76 3.02309 0.00000 0.00001 -0.00001 0.00000 3.02309 D77 1.24749 0.00000 0.00001 -0.00001 0.00000 1.24750 D78 -1.92118 0.00000 0.00001 -0.00001 0.00000 -1.92118 D79 -2.68799 0.00000 0.00001 -0.00001 0.00000 -2.68799 D80 0.42652 0.00000 0.00001 -0.00001 0.00000 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00001 -0.00002 -0.00003 -3.14159 D86 0.00003 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D87 -0.00065 -0.00000 -0.00001 -0.00002 -0.00003 -0.00068 D88 3.14094 0.00000 -0.00001 -0.00002 -0.00003 3.14090 D89 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.268515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732450 5.276438 7.318768 2 9 0 -1.124402 7.878680 3.771751 3 9 0 3.833924 9.718403 3.960070 4 8 0 3.139082 5.677523 4.877586 5 1 0 3.376422 5.429724 3.957982 6 7 0 5.319158 7.406068 0.969667 7 7 0 4.495504 6.001711 2.519273 8 7 0 4.997232 7.113005 3.110249 9 7 0 2.016839 7.547588 8.471756 10 7 0 -0.447675 9.373957 15.437949 11 6 0 4.708889 6.227696 1.237366 12 6 0 5.478512 7.936212 2.169397 13 6 0 4.933969 7.260252 4.555041 14 6 0 3.530277 6.987456 5.059167 15 6 0 2.380728 8.044582 4.920323 16 6 0 1.044455 7.520386 4.566180 17 6 0 0.090676 8.348017 4.105434 18 6 0 0.283299 9.778575 4.194117 19 6 0 1.558785 10.217514 4.182692 20 6 0 2.589532 9.395961 4.384068 21 6 0 3.039321 7.615322 6.291257 22 6 0 2.290199 6.928049 7.363105 23 6 0 1.089564 5.482291 8.895308 24 6 0 1.332992 6.743729 9.357240 25 6 0 0.942552 7.293530 10.668603 26 6 0 0.246906 6.522311 11.606534 27 6 0 -0.112781 7.051948 12.832767 28 6 0 0.221315 8.374063 13.142949 29 6 0 0.915990 9.154760 12.215140 30 6 0 1.270550 8.614372 10.991011 31 6 0 -0.148930 8.927357 14.412691 32 1 0 4.414263 5.518374 0.477282 33 1 0 5.925158 8.892214 2.399019 34 1 0 0.837597 6.466761 4.694183 35 1 0 -0.579357 10.398774 4.431477 36 1 0 3.646321 8.420491 6.691196 37 1 0 0.579842 4.667490 9.386911 38 1 0 -0.019823 5.496003 11.383256 39 1 0 -0.651474 6.446413 13.552196 40 1 0 1.174755 10.179379 12.455826 41 1 0 1.808582 9.212726 10.266899 42 1 0 5.278483 8.256966 4.810771 43 1 0 5.595319 6.522925 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313014 0.981533 0.000000 6 N 7.596768 7.042337 4.061444 4.797128 4.075560 7 N 5.585306 6.055994 4.040716 2.739821 1.910340 8 N 5.634129 6.204696 2.977177 2.938845 2.485782 9 N 2.562885 5.662779 5.326307 4.204121 5.167976 10 N 9.352203 11.781086 12.255303 11.749456 12.726757 11 C 6.837217 6.570856 4.512618 4.002273 3.132727 12 C 6.900971 6.794802 3.014529 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617373 2.337399 3.602747 2.807237 3.190431 17 C 4.738727 1.344633 3.988858 4.125595 4.397079 18 C 5.668573 2.402002 3.558839 5.043932 5.341880 19 C 5.854858 3.583087 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045892 4.663670 2.908990 3.875529 23 C 1.714979 6.074139 7.059230 4.514502 5.441477 24 C 2.543202 6.206818 6.650774 4.946318 5.920660 25 C 3.989234 7.223660 7.697042 6.400945 7.377665 26 C 4.705739 8.068708 9.030510 7.372726 8.335945 27 C 6.079597 9.154719 10.070314 8.703365 9.673054 28 C 6.767562 9.480281 9.959090 9.170656 10.148274 29 C 6.299400 8.779658 8.773723 8.418611 9.386708 30 C 4.984026 7.641646 7.564648 7.034945 8.002511 31 C 8.197106 10.736893 11.213660 10.596729 11.574217 32 H 7.352319 6.863045 5.486972 4.584113 3.633214 33 H 7.406521 7.253133 2.737284 4.923388 4.573320 34 H 3.017628 2.587245 4.482195 2.439952 2.839556 35 H 6.318167 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619299 3.029657 3.327213 4.060541 37 H 2.444696 6.689261 8.096381 5.282413 6.154278 38 H 4.431561 8.051848 9.369297 7.234319 8.165389 39 H 6.775511 9.896067 11.083032 9.497808 10.454977 40 H 7.123146 9.273214 8.914120 9.030781 9.980978 41 H 4.918499 7.250450 6.643329 6.581230 7.521414 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666445 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149582 0.000000 10 N 15.699049 14.237249 13.664959 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602783 13 C 3.608953 2.433214 1.453653 4.892123 12.323454 14 C 4.483229 2.890401 2.442540 3.774918 11.368316 15 C 4.964852 3.796136 3.315162 3.604455 10.972127 16 C 5.587581 4.290215 4.232037 4.024897 11.129131 17 C 6.169062 5.236752 5.156543 4.838963 11.391588 18 C 6.433175 5.900210 5.522789 5.126466 11.274830 19 C 5.689302 5.400396 4.755106 5.072907 11.463782 20 C 4.802985 4.316379 3.554086 4.522572 11.463569 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247348 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044896 9.751993 3.743086 4.826393 27 C 13.052376 11.344931 10.983775 4.878459 3.505831 28 C 13.233058 11.694411 11.182787 5.072181 2.591208 29 C 12.202724 10.805762 10.184515 4.219928 3.506298 30 C 10.875595 9.433805 8.845828 2.835775 4.827477 31 C 14.592094 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902433 4.280981 4.497671 4.102299 11.204116 35 H 7.465447 6.981755 6.606078 5.585101 11.054864 36 H 6.046762 4.896586 4.044461 2.566625 9.704411 37 H 10.040465 8.017295 8.055455 3.346257 7.734448 38 H 11.857314 9.960628 9.809596 4.102905 5.626910 39 H 13.960280 12.182551 11.890605 5.843231 3.488282 40 H 12.521948 11.278979 10.552430 4.848529 3.489133 41 H 10.100826 8.806582 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123261 43 H 4.151318 2.778062 2.083235 5.078772 12.379491 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567883 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835192 5.739913 4.984261 3.819894 2.449582 18 C 6.398200 5.872311 5.301032 4.368240 2.816614 19 C 5.875096 4.962052 4.502877 3.884362 2.437483 20 C 4.942804 3.921969 3.175983 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502895 8.397765 6.064529 4.789423 4.902340 24 C 8.808822 8.382866 6.024529 4.833312 4.740908 25 C 10.211245 9.655282 7.301243 6.185125 5.972868 26 C 11.292287 10.882480 8.499216 7.339271 7.181638 27 C 12.584960 12.072777 9.697104 8.585155 8.355219 28 C 12.903028 12.175741 9.859100 8.844176 8.507832 29 C 11.977701 11.100379 8.854966 7.920837 7.522786 30 C 10.613764 9.797332 7.528345 6.552861 6.197613 31 C 14.299503 13.511059 11.215541 10.236611 9.863241 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454246 6.919465 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003704 8.618419 7.404170 7.350333 39 H 13.432661 13.014005 10.621125 9.482157 9.287498 40 H 12.408051 11.373862 9.223632 8.393296 7.924363 41 H 9.942568 8.981504 6.797464 5.919167 5.502526 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742883 4.083298 3.661890 2.647708 22 C 3.118579 4.179310 4.711224 4.633635 3.880059 23 C 4.785104 5.670366 6.419448 6.697107 6.157759 24 C 4.862172 5.630147 6.080295 6.236515 5.774571 25 C 6.107489 6.701703 6.966278 7.141181 6.828480 26 C 7.155336 7.721665 8.096203 8.395771 8.118484 27 C 8.360329 8.825391 9.067394 9.361556 9.174825 28 C 8.658366 9.038497 9.058592 9.245180 9.130757 29 C 7.822677 8.191417 8.070084 8.127906 8.011530 30 C 6.521225 6.991010 6.966189 7.000453 6.782499 31 C 10.017860 10.326306 10.263072 10.451492 10.406347 32 H 5.664163 6.313777 7.002074 6.630667 5.798992 33 H 5.513597 6.103210 5.986533 4.899297 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403375 3.725545 2.718673 37 H 5.620884 6.455971 7.292203 7.671048 7.171174 38 H 7.190504 7.817473 8.373531 8.754015 8.426567 39 H 9.207501 9.664791 9.977512 10.338958 10.161620 40 H 8.326688 8.617317 8.319325 8.282130 8.232169 41 H 5.995507 6.454655 6.286919 6.171675 5.937269 42 H 4.304575 5.236328 5.258081 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010790 6.458562 8.787053 8.609345 9.786121 34 H 2.952529 3.073432 4.322282 4.697471 6.032268 35 H 4.929627 5.373521 6.847108 6.424918 7.131654 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207026 7.351374 43 H 3.057996 4.073608 6.035688 6.087513 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776484 11.402045 33 H 11.074173 12.194522 12.175152 11.023471 9.775729 34 H 6.937766 8.214756 8.683275 7.987257 6.667062 35 H 8.197019 9.055419 8.979437 8.023032 7.045121 36 H 6.270539 7.329574 7.304652 6.205467 4.916328 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631812 9.740134 9.747505 8.640721 7.374729 43 H 8.487253 9.693068 9.916908 8.980113 7.666290 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073588 5.610191 6.085546 0.000000 35 H 10.098266 8.024351 6.979206 4.187780 0.000000 36 H 8.618720 6.901069 4.882458 3.961572 5.184234 37 H 6.628427 9.736954 9.759678 5.032446 7.664704 38 H 4.579120 11.772930 11.295731 6.813313 8.525108 39 H 2.673591 14.052627 13.176774 8.982324 9.940517 40 H 2.673766 13.255372 11.196538 8.610476 8.216764 41 H 4.593569 10.783062 8.885519 6.287949 6.415692 42 H 11.050027 5.198644 2.576485 4.789561 6.248639 43 H 11.272321 4.796763 3.545951 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514083 6.336646 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882146 10.717042 8.887244 43 H 3.194339 6.906355 8.550987 10.577598 9.394355 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010037 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977161392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000026 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2253 208. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000990 0.000000103 -0.000000502 2 9 0.000000585 0.000001920 -0.000000481 3 9 0.000001292 -0.000000136 0.000000680 4 8 -0.000000429 -0.000000051 -0.000000250 5 1 -0.000000413 0.000000090 -0.000000176 6 7 0.000000881 -0.000000132 0.000000458 7 7 0.000000053 -0.000000101 0.000000091 8 7 0.000000427 -0.000000449 0.000000358 9 7 -0.000000243 -0.000000224 -0.000000037 10 7 -0.000000689 -0.000000477 0.000000089 11 6 0.000000373 0.000000055 0.000000150 12 6 0.000000875 -0.000000444 0.000000582 13 6 0.000000253 -0.000000664 0.000000363 14 6 0.000000003 -0.000000157 0.000000132 15 6 0.000000511 0.000000299 0.000000069 16 6 0.000000341 0.000000921 -0.000000195 17 6 0.000000819 0.000001280 -0.000000151 18 6 0.000001322 0.000001331 0.000000099 19 6 0.000001545 0.000000756 0.000000423 20 6 0.000001145 0.000000273 0.000000410 21 6 0.000000131 -0.000000213 0.000000153 22 6 -0.000000362 -0.000000143 -0.000000113 23 6 -0.000001174 0.000000039 -0.000000579 24 6 -0.000000739 -0.000000127 -0.000000292 25 6 -0.000000716 -0.000000221 -0.000000249 26 6 -0.000001189 -0.000000133 -0.000000502 27 6 -0.000001165 -0.000000189 -0.000000434 28 6 -0.000000677 -0.000000379 -0.000000148 29 6 -0.000000229 -0.000000496 0.000000113 30 6 -0.000000240 -0.000000399 0.000000054 31 6 -0.000000607 -0.000000608 -0.000000330 32 1 0.000000187 0.000000309 -0.000000025 33 1 0.000001248 -0.000000673 0.000000857 34 1 -0.000000094 0.000000972 -0.000000433 35 1 0.000001509 0.000001580 0.000000096 36 1 0.000000365 -0.000000570 0.000000400 37 1 -0.000001578 0.000000174 -0.000000800 38 1 -0.000001550 0.000000031 -0.000000745 39 1 -0.000001509 -0.000000125 -0.000000673 40 1 0.000000150 -0.000000656 0.000000321 41 1 0.000000110 -0.000000491 0.000000246 42 1 0.000000606 -0.000000856 0.000000627 43 1 -0.000000139 -0.000001019 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000194 RMS 0.000000020 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 104 DE= -9.09D-13 DEPred=-1.27D-11 R= 7.17D-02 Trust test= 7.17D-02 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00048 0.00191 0.00237 0.00334 0.00936 Eigenvalues --- 0.01218 0.01498 0.01529 0.01542 0.01826 Eigenvalues --- 0.01860 0.01937 0.01979 0.02052 0.02107 Eigenvalues --- 0.02127 0.02157 0.02170 0.02180 0.02210 Eigenvalues --- 0.02226 0.02235 0.02240 0.02253 0.02391 Eigenvalues --- 0.02448 0.02536 0.02589 0.02644 0.02848 Eigenvalues --- 0.02918 0.03689 0.04286 0.05230 0.05643 Eigenvalues --- 0.05738 0.05863 0.06458 0.06767 0.07547 Eigenvalues --- 0.07994 0.08565 0.09150 0.10394 0.12555 Eigenvalues --- 0.13033 0.14301 0.15800 0.15911 0.15930 Eigenvalues --- 0.15990 0.16002 0.16009 0.16021 0.16121 Eigenvalues --- 0.16827 0.17627 0.19843 0.20688 0.21112 Eigenvalues --- 0.22025 0.22648 0.22896 0.23123 0.23977 Eigenvalues --- 0.24336 0.24337 0.24394 0.24641 0.25017 Eigenvalues --- 0.25214 0.25833 0.26030 0.27312 0.28519 Eigenvalues --- 0.29393 0.30050 0.30939 0.31878 0.32297 Eigenvalues --- 0.33315 0.33863 0.34437 0.35019 0.35049 Eigenvalues --- 0.35259 0.35357 0.35392 0.35475 0.35487 Eigenvalues --- 0.35525 0.35667 0.35745 0.35867 0.35931 Eigenvalues --- 0.36073 0.36273 0.36747 0.40680 0.41955 Eigenvalues --- 0.42467 0.42778 0.44116 0.46057 0.46475 Eigenvalues --- 0.46906 0.47960 0.48429 0.49382 0.50019 Eigenvalues --- 0.51155 0.51744 0.52452 0.52860 0.53409 Eigenvalues --- 0.54735 0.56385 0.56832 0.59299 0.60731 Eigenvalues --- 0.65043 0.67713 1.34707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.68261420D-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: 0.58089 0.41911 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003512 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05062 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00001 -0.00001 -0.81323 D6 1.73369 -0.00000 0.00000 -0.00001 -0.00001 1.73368 D7 2.95469 0.00000 0.00000 -0.00001 -0.00001 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00001 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 -0.00000 0.00002 0.00001 -0.87103 D21 -3.02768 0.00000 -0.00000 0.00002 0.00001 -3.02766 D22 1.18540 -0.00000 -0.00000 0.00002 0.00002 1.18541 D23 2.25190 0.00000 -0.00000 0.00002 0.00002 2.25192 D24 0.09527 -0.00000 -0.00000 0.00002 0.00002 0.09529 D25 -1.97484 -0.00000 -0.00000 0.00002 0.00002 -1.97482 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00001 0.00001 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56370 D41 2.45041 -0.00000 -0.00000 0.00001 0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00001 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 -0.00000 0.00002 0.00001 0.03129 D54 3.04261 0.00000 -0.00000 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 -0.00000 0.00001 0.00001 -2.52023 D56 0.49109 0.00000 -0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 -0.00000 0.00002 0.00002 1.19206 D58 -2.07981 0.00000 -0.00000 0.00001 0.00001 -2.07979 D59 -0.21470 0.00000 -0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00001 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48089 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 -0.00000 0.00002 0.00002 -0.09140 D76 3.02309 0.00000 -0.00000 0.00002 0.00002 3.02311 D77 1.24750 0.00000 -0.00000 0.00002 0.00002 1.24752 D78 -1.92118 0.00000 -0.00000 0.00002 0.00002 -1.92116 D79 -2.68799 0.00000 -0.00000 0.00002 0.00002 -2.68797 D80 0.42653 0.00000 -0.00000 0.00002 0.00002 0.42655 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D86 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00003 D87 -0.00068 0.00000 0.00001 0.00002 0.00003 -0.00065 D88 3.14090 0.00000 0.00001 0.00002 0.00003 3.14094 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.478404D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732480 5.276425 7.318776 2 9 0 -1.124409 7.878717 3.771809 3 9 0 3.833934 9.718393 3.960053 4 8 0 3.139077 5.677518 4.877578 5 1 0 3.376405 5.429724 3.957969 6 7 0 5.319159 7.406060 0.969654 7 7 0 4.495474 6.001715 2.519255 8 7 0 4.997226 7.112996 3.110235 9 7 0 2.016850 7.547582 8.471755 10 7 0 -0.447730 9.373973 15.437919 11 6 0 4.708864 6.227701 1.237349 12 6 0 5.478525 7.936196 2.169387 13 6 0 4.933972 7.260239 4.555028 14 6 0 3.530282 6.987448 5.059162 15 6 0 2.380741 8.044582 4.920331 16 6 0 1.044458 7.520399 4.566201 17 6 0 0.090679 8.348041 4.105478 18 6 0 0.283314 9.778597 4.194171 19 6 0 1.558804 10.217523 4.182727 20 6 0 2.589549 9.395962 4.384078 21 6 0 3.039340 7.615312 6.291259 22 6 0 2.290217 6.928040 7.363108 23 6 0 1.089589 5.482280 8.895313 24 6 0 1.333005 6.743722 9.357241 25 6 0 0.942554 7.293527 10.668598 26 6 0 0.246941 6.522296 11.606543 27 6 0 -0.112760 7.051939 12.832771 28 6 0 0.221289 8.374070 13.142932 29 6 0 0.915932 9.154778 12.215109 30 6 0 1.270507 8.614385 10.990986 31 6 0 -0.148971 8.927369 14.412667 32 1 0 4.414222 5.518387 0.477262 33 1 0 5.925191 8.892188 2.399012 34 1 0 0.837594 6.466774 4.694198 35 1 0 -0.579331 10.398802 4.431553 36 1 0 3.646348 8.420475 6.691198 37 1 0 0.579868 4.667479 9.386917 38 1 0 -0.019750 5.495974 11.383282 39 1 0 -0.651428 6.446394 13.552210 40 1 0 1.174662 10.179409 12.455778 41 1 0 1.808514 9.212749 10.266863 42 1 0 5.278492 8.256950 4.810759 43 1 0 5.595321 6.522907 5.016527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245447 0.000000 3 F 5.952160 5.291975 0.000000 4 O 2.845846 4.923953 4.201588 0.000000 5 H 3.744464 5.127333 4.313006 0.981533 0.000000 6 N 7.596773 7.042375 4.061436 4.797133 4.075565 7 N 5.585301 6.055998 4.040696 2.739818 1.910337 8 N 5.634126 6.204710 2.977169 2.938846 2.485783 9 N 2.562886 5.662742 5.326318 4.204122 5.167976 10 N 9.352203 11.780993 12.255312 11.749458 12.726758 11 C 6.837218 6.570877 4.512600 4.002275 3.132729 12 C 6.900974 6.794836 3.014530 4.231895 3.728315 13 C 4.671549 6.140026 2.758007 2.414682 2.476546 14 C 3.356419 4.910986 2.959443 1.379105 1.913847 15 C 3.719606 3.692247 2.415688 2.485939 2.958880 16 C 3.617384 2.337399 3.602744 2.807240 3.190430 17 C 4.738736 1.344633 3.988856 4.125598 4.397082 18 C 5.668580 2.402003 3.558839 5.043934 5.341881 19 C 5.854863 3.583085 2.339857 4.857131 5.126130 20 C 5.130068 4.058372 1.353607 3.791088 4.065926 21 C 2.869506 4.873789 3.238649 2.400726 3.214755 22 C 1.743808 5.045878 4.663680 2.908990 3.875529 23 C 1.714979 6.074124 7.059240 4.514500 5.441475 24 C 2.543202 6.206782 6.650785 4.946318 5.920659 25 C 3.989234 7.223605 7.697053 6.400946 7.377664 26 C 4.705738 8.068676 9.030524 7.372725 8.335943 27 C 6.079597 9.154672 10.070327 8.703365 9.673053 28 C 6.767562 9.480201 9.959100 9.170657 10.148275 29 C 6.299401 8.779557 8.773730 8.418614 9.386709 30 C 4.984026 7.641553 7.564655 7.034948 8.002512 31 C 8.197106 10.736806 11.213670 10.596731 11.574217 32 H 7.352319 6.863063 5.486950 4.584114 3.633214 33 H 7.406527 7.253175 2.737302 4.923395 4.573326 34 H 3.017641 2.587246 4.482192 2.439954 2.839554 35 H 6.318170 2.661428 4.490231 6.026277 6.368977 36 H 3.733871 5.619293 3.029675 3.327214 4.060542 37 H 2.444696 6.689248 8.096390 5.282411 6.154276 38 H 4.431560 8.051848 9.369313 7.234317 8.165386 39 H 6.775511 9.896035 11.083047 9.497807 10.454976 40 H 7.123146 9.273092 8.914124 9.030785 9.980979 41 H 4.918500 7.250338 6.643332 6.581235 7.521417 42 H 5.267625 6.497663 2.224020 3.351869 3.512605 43 H 4.666434 6.967231 3.798651 2.601369 2.690573 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197975 6.630652 6.149586 0.000000 10 N 15.699057 14.237250 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200976 14.602796 13 C 3.608953 2.433215 1.453654 4.892128 12.323470 14 C 4.483235 2.890397 2.442541 3.774919 11.368319 15 C 4.964863 3.796126 3.315162 3.604447 10.972109 16 C 5.587601 4.290210 4.232043 4.024877 11.129089 17 C 6.169094 5.236752 5.156554 4.838930 11.391517 18 C 6.433208 5.900209 5.522799 5.126431 11.274752 19 C 5.689326 5.400389 4.755110 5.072884 11.463730 20 C 4.802996 4.316367 3.554085 4.522565 11.463549 21 C 5.793172 4.353394 3.768893 2.409281 9.945549 22 C 7.090786 5.402235 5.044703 1.299100 8.870261 23 C 9.187288 7.247343 7.169100 2.303191 7.766230 24 C 9.310195 7.570326 7.251755 1.377650 6.860313 25 C 10.641281 8.983530 8.579150 2.458612 5.385868 26 C 11.817439 10.044892 9.751994 3.743086 4.826393 27 C 13.052382 11.344928 10.983778 4.878459 3.505831 28 C 13.233066 11.694411 11.182795 5.072181 2.591208 29 C 12.202732 10.805763 10.184526 4.219928 3.506298 30 C 10.875602 9.433805 8.845837 2.835775 4.827476 31 C 14.592102 13.098992 12.550708 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226976 2.128962 7.345835 14.520996 34 H 5.902450 4.280975 4.497675 4.102283 11.204080 35 H 7.465483 6.981755 6.606087 5.585055 11.054758 36 H 6.046767 4.896582 4.044461 2.566630 9.704420 37 H 10.040469 8.017290 8.055454 3.346257 7.734448 38 H 11.857320 9.960623 9.809593 4.102905 5.626910 39 H 13.960286 12.182547 11.890605 5.843231 3.488282 40 H 12.521956 11.278982 10.552444 4.848529 3.489132 41 H 10.100835 8.806585 8.111361 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123279 43 H 4.151314 2.778070 2.083236 5.078781 12.379518 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481926 2.538649 0.000000 14 C 4.070937 3.612004 1.516216 0.000000 15 C 4.720760 4.144359 2.695854 1.567881 0.000000 16 C 5.116659 5.057524 3.898220 2.589665 1.478454 17 C 5.835207 5.739943 4.984265 3.819895 2.449583 18 C 6.398215 5.872342 5.301034 4.368240 2.816614 19 C 5.875101 4.962077 4.502876 3.884359 2.437481 20 C 4.942801 3.921984 3.175981 2.672388 1.468808 21 C 5.500435 4.800252 2.594263 1.467413 1.580338 22 C 6.623085 6.177088 3.871060 2.617146 2.687381 23 C 8.502895 8.397770 6.064527 4.789422 4.902341 24 C 8.808822 8.382874 6.024533 4.833312 4.740902 25 C 10.211246 9.655291 7.301250 6.185127 5.972858 26 C 11.292287 10.882487 8.499217 7.339271 7.181636 27 C 12.584961 12.072785 9.697108 8.585156 8.355213 28 C 12.903029 12.175753 9.859112 8.844178 8.507818 29 C 11.977702 11.100393 8.854985 7.920841 7.522764 30 C 10.613765 9.797345 7.528362 6.552865 6.197592 31 C 14.299503 13.511071 11.215555 10.236613 9.863224 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079889 2.879961 4.054629 4.431547 34 H 5.195546 5.483804 4.174837 2.766743 2.218539 35 H 7.454263 6.919498 6.345261 5.377745 3.813565 36 H 5.973413 4.902874 2.750880 2.174989 2.208852 37 H 9.268137 9.315261 7.001984 5.728583 5.882037 38 H 11.217628 11.003708 8.618413 7.404169 7.350340 39 H 13.432661 13.014012 10.621126 9.482157 9.287496 40 H 12.408052 11.373878 9.223656 8.393301 7.924335 41 H 9.942569 8.981520 6.797488 5.919172 5.502496 42 H 4.148686 2.668285 1.085139 2.174759 2.907588 43 H 3.892961 3.180760 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742878 4.083290 3.661885 2.647710 22 C 3.118572 4.179297 4.711210 4.633626 3.880059 23 C 4.785099 5.670355 6.419436 6.697101 6.157761 24 C 4.862155 5.630118 6.080264 6.236495 5.774567 25 C 6.107463 6.701659 6.966231 7.141151 6.828471 26 C 7.155324 7.721642 8.096177 8.395757 8.118483 27 C 8.360310 8.825356 9.067356 9.361534 9.174820 28 C 8.658330 9.038436 9.058525 9.245136 9.130742 29 C 7.822628 8.191336 8.069994 8.127846 8.011505 30 C 6.521178 6.990934 6.966106 7.000397 6.782475 31 C 10.017821 10.326239 10.262998 10.451444 10.406328 32 H 5.664166 6.313788 7.002085 6.630668 5.798985 33 H 5.513625 6.103249 5.986576 4.899335 3.914177 34 H 1.081343 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397042 4.403367 3.725540 2.718677 37 H 5.620881 6.455962 7.292193 7.671043 7.171176 38 H 7.190510 7.817475 8.373532 8.754020 8.426577 39 H 9.207490 9.664768 9.977486 10.338944 10.161621 40 H 8.326627 8.617218 8.319213 8.282053 8.232135 41 H 5.995446 6.454560 6.286813 6.171600 5.937234 42 H 4.304574 5.236328 5.258079 4.251394 2.951241 43 H 4.680613 5.870452 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050860 9.478890 10.911779 33 H 5.010801 6.458572 8.787061 8.609356 9.786135 34 H 2.952529 3.073427 4.322279 4.697456 6.032245 35 H 4.929615 5.373501 6.847089 6.424876 7.131591 36 H 1.084757 2.125539 4.475280 3.907792 4.939659 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759960 4.148526 6.475282 6.207030 7.351382 43 H 3.057994 4.073608 6.035686 6.087519 7.361250 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643856 12.776479 11.402041 33 H 11.074183 12.194535 12.175170 11.023492 9.775749 34 H 6.937757 8.214740 8.683243 7.987214 6.667021 35 H 8.196981 9.055365 8.979346 8.022914 7.045012 36 H 6.270541 7.329577 7.304660 6.205479 4.916340 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631814 9.740139 9.747519 8.640742 7.374748 43 H 8.487255 9.693076 9.916929 8.980145 7.666320 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461968 4.166375 0.000000 34 H 10.073553 5.610192 6.085569 0.000000 35 H 10.098166 8.024365 6.979249 4.187780 0.000000 36 H 8.618729 6.901068 4.882468 3.961572 5.184220 37 H 6.628427 9.736953 9.759685 5.032444 7.664687 38 H 4.579120 11.772930 11.295738 6.813321 8.525103 39 H 2.673591 14.052625 13.176784 8.982315 9.940479 40 H 2.673766 13.255366 11.196562 8.610424 8.216618 41 H 4.593569 10.783057 8.885543 6.287897 6.415557 42 H 11.050043 5.198643 2.576484 4.789560 6.248634 43 H 11.272346 4.796768 3.545939 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333149 4.693644 2.450829 0.000000 40 H 6.514098 6.336645 4.950902 4.297927 0.000000 41 H 4.097648 4.789922 4.289913 4.949499 2.475389 42 H 2.495332 7.476804 8.882140 10.717044 8.887271 43 H 3.194336 6.906352 8.550976 10.577600 9.394397 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010078 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201969 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983502008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000002 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 3231 3196. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3275 2662. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000999 0.000000180 -0.000000532 2 9 0.000000713 0.000001961 -0.000000473 3 9 0.000001611 -0.000000034 0.000000625 4 8 -0.000000546 0.000000018 -0.000000070 5 1 -0.000000348 0.000000067 -0.000000316 6 7 0.000000774 -0.000000213 0.000000657 7 7 0.000000120 -0.000000289 0.000000031 8 7 0.000000496 -0.000000402 0.000000550 9 7 -0.000000240 -0.000000254 -0.000000039 10 7 -0.000000561 -0.000000647 -0.000000228 11 6 0.000000410 0.000000144 0.000000013 12 6 0.000000827 -0.000000304 0.000000354 13 6 0.000000266 -0.000000712 0.000000355 14 6 0.000000262 -0.000000112 0.000000119 15 6 0.000000277 -0.000000007 0.000000202 16 6 0.000000374 0.000000830 -0.000000174 17 6 0.000000674 0.000001536 -0.000000218 18 6 0.000001300 0.000001149 0.000000156 19 6 0.000001267 0.000000923 0.000000350 20 6 0.000001073 0.000000264 0.000000511 21 6 0.000000052 -0.000000256 0.000000121 22 6 -0.000000334 -0.000000162 -0.000000146 23 6 -0.000001235 0.000000043 -0.000000563 24 6 -0.000000713 -0.000000129 -0.000000257 25 6 -0.000000753 -0.000000253 -0.000000239 26 6 -0.000001199 -0.000000091 -0.000000537 27 6 -0.000001223 -0.000000505 -0.000000625 28 6 -0.000000608 -0.000000421 -0.000000295 29 6 -0.000000053 -0.000000427 -0.000000120 30 6 -0.000000206 -0.000000390 0.000000051 31 6 -0.000000850 -0.000000240 0.000000413 32 1 0.000000213 0.000000290 -0.000000005 33 1 0.000001251 -0.000000653 0.000000855 34 1 -0.000000086 0.000000997 -0.000000405 35 1 0.000001576 0.000001545 0.000000020 36 1 0.000000374 -0.000000545 0.000000369 37 1 -0.000001569 0.000000177 -0.000000801 38 1 -0.000001593 0.000000078 -0.000000745 39 1 -0.000001573 -0.000000110 -0.000000627 40 1 0.000000200 -0.000000627 0.000000391 41 1 0.000000133 -0.000000515 0.000000289 42 1 0.000000616 -0.000000867 0.000000623 43 1 -0.000000167 -0.000001037 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001961 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 0.000000428 RMS 0.000000082 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 Trust test= 0.00D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00038 0.00188 0.00295 0.00389 0.00953 Eigenvalues --- 0.01219 0.01493 0.01537 0.01546 0.01826 Eigenvalues --- 0.01860 0.01939 0.01981 0.02047 0.02107 Eigenvalues --- 0.02128 0.02153 0.02171 0.02184 0.02212 Eigenvalues --- 0.02228 0.02235 0.02246 0.02255 0.02401 Eigenvalues --- 0.02457 0.02539 0.02588 0.02647 0.02881 Eigenvalues --- 0.02934 0.03684 0.04156 0.05259 0.05633 Eigenvalues --- 0.05724 0.05872 0.06441 0.06765 0.07543 Eigenvalues --- 0.08012 0.08362 0.09168 0.10414 0.12500 Eigenvalues --- 0.13038 0.14312 0.15817 0.15916 0.15931 Eigenvalues --- 0.15985 0.16002 0.16012 0.16022 0.16113 Eigenvalues --- 0.16833 0.17638 0.19916 0.20725 0.21144 Eigenvalues --- 0.22021 0.22677 0.22909 0.23110 0.23972 Eigenvalues --- 0.24246 0.24340 0.24404 0.24588 0.25014 Eigenvalues --- 0.25194 0.25807 0.25937 0.27261 0.28524 Eigenvalues --- 0.29338 0.30035 0.30880 0.31847 0.32326 Eigenvalues --- 0.33311 0.33861 0.34417 0.35024 0.35061 Eigenvalues --- 0.35279 0.35357 0.35390 0.35471 0.35481 Eigenvalues --- 0.35543 0.35655 0.35736 0.35870 0.35938 Eigenvalues --- 0.36079 0.36268 0.36742 0.40756 0.42403 Eigenvalues --- 0.42708 0.42847 0.43913 0.46053 0.46387 Eigenvalues --- 0.46843 0.47742 0.48426 0.49297 0.50030 Eigenvalues --- 0.51141 0.51657 0.52342 0.52850 0.53512 Eigenvalues --- 0.54718 0.56388 0.56934 0.59275 0.60742 Eigenvalues --- 0.65048 0.67758 1.34287 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.38927330D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19202 0.80798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81323 0.00000 0.00001 0.00000 0.00001 -0.81322 D6 1.73368 0.00000 0.00001 0.00000 0.00001 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00001 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00001 3.12652 D14 0.00525 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00001 0.01006 D20 -0.87103 -0.00000 -0.00001 -0.00001 -0.00002 -0.87105 D21 -3.02766 -0.00000 -0.00001 -0.00001 -0.00002 -3.02768 D22 1.18541 -0.00000 -0.00001 -0.00001 -0.00002 1.18540 D23 2.25192 -0.00000 -0.00002 -0.00001 -0.00003 2.25190 D24 0.09529 -0.00000 -0.00002 -0.00001 -0.00003 0.09526 D25 -1.97482 -0.00000 -0.00002 -0.00001 -0.00003 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00001 -0.00000 -0.00001 2.45041 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00001 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 0.00000 0.00001 -2.85304 D48 0.30298 0.00000 0.00001 0.00000 0.00001 0.30299 D49 -0.25773 0.00000 0.00001 0.00000 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00001 0.00000 0.00001 2.32128 D52 -0.80589 0.00000 0.00001 0.00000 0.00001 -0.80588 D53 0.03129 0.00000 -0.00001 -0.00000 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00001 -0.00000 -0.00001 3.04261 D55 -2.52023 -0.00000 -0.00001 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00001 -0.00000 -0.00001 0.49109 D57 1.19206 -0.00000 -0.00001 -0.00000 -0.00002 1.19204 D58 -2.07979 -0.00000 -0.00001 -0.00000 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00001 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 -0.00000 0.00001 0.00000 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00002 -0.00001 -0.00002 -0.09142 D76 3.02311 -0.00000 -0.00002 -0.00001 -0.00002 3.02309 D77 1.24752 -0.00000 -0.00002 -0.00000 -0.00002 1.24750 D78 -1.92116 -0.00000 -0.00001 -0.00000 -0.00002 -1.92118 D79 -2.68797 -0.00000 -0.00002 -0.00000 -0.00002 -2.68799 D80 0.42655 -0.00000 -0.00001 -0.00000 -0.00002 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00002 0.00000 -0.00002 -3.14158 D86 0.00003 -0.00000 -0.00002 0.00000 -0.00002 0.00000 D87 -0.00065 -0.00000 -0.00003 0.00000 -0.00002 -0.00067 D88 3.14094 -0.00000 -0.00003 0.00000 -0.00003 3.14091 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.141795D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732446 5.276440 7.318766 2 9 0 -1.124401 7.878684 3.771748 3 9 0 3.833926 9.718404 3.960071 4 8 0 3.139080 5.677524 4.877586 5 1 0 3.376423 5.429723 3.957982 6 7 0 5.319156 7.406067 0.969667 7 7 0 4.495508 6.001708 2.519274 8 7 0 4.997233 7.113003 3.110250 9 7 0 2.016838 7.547589 8.471756 10 7 0 -0.447673 9.373955 15.437951 11 6 0 4.708891 6.227693 1.237367 12 6 0 5.478510 7.936211 2.169398 13 6 0 4.933968 7.260252 4.555042 14 6 0 3.530277 6.987456 5.059167 15 6 0 2.380728 8.044583 4.920323 16 6 0 1.044455 7.520389 4.566178 17 6 0 0.090678 8.348020 4.105432 18 6 0 0.283301 9.778578 4.194116 19 6 0 1.558787 10.217516 4.182692 20 6 0 2.589534 9.395962 4.384068 21 6 0 3.039320 7.615322 6.291257 22 6 0 2.290197 6.928049 7.363105 23 6 0 1.089560 5.482292 8.895306 24 6 0 1.332990 6.743729 9.357240 25 6 0 0.942551 7.293530 10.668603 26 6 0 0.246912 6.522309 11.606537 27 6 0 -0.112774 7.051945 12.832770 28 6 0 0.221316 8.374062 13.142950 29 6 0 0.915985 9.154761 12.215138 30 6 0 1.270544 8.614373 10.991008 31 6 0 -0.148928 8.927355 14.412693 32 1 0 4.414267 5.518369 0.477284 33 1 0 5.925152 8.892215 2.399019 34 1 0 0.837596 6.466763 4.694180 35 1 0 -0.579355 10.398778 4.431475 36 1 0 3.646320 8.420491 6.691196 37 1 0 0.579836 4.667492 9.386908 38 1 0 -0.019812 5.495999 11.383261 39 1 0 -0.651462 6.446408 13.552201 40 1 0 1.174746 10.179381 12.455822 41 1 0 1.808571 9.212730 10.266895 42 1 0 5.278483 8.256965 4.810772 43 1 0 5.595318 6.522925 5.016548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245436 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127330 4.313014 0.981533 0.000000 6 N 7.596767 7.042333 4.061444 4.797126 4.075558 7 N 5.585306 6.055998 4.040719 2.739821 1.910339 8 N 5.634129 6.204696 2.977178 2.938844 2.485781 9 N 2.562885 5.662781 5.326307 4.204121 5.167976 10 N 9.352203 11.781090 12.255304 11.749456 12.726757 11 C 6.837216 6.570857 4.512620 4.002272 3.132726 12 C 6.900969 6.794798 3.014528 4.231889 3.728309 13 C 4.671555 6.140021 2.758006 2.414681 2.476542 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958885 16 C 3.617372 2.337399 3.602746 2.807237 3.190432 17 C 4.738727 1.344633 3.988858 4.125595 4.397081 18 C 5.668572 2.402002 3.558839 5.043932 5.341881 19 C 5.854857 3.583087 2.339856 4.857132 5.126134 20 C 5.130060 4.058372 1.353608 3.791088 4.065931 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045893 4.663670 2.908990 3.875529 23 C 1.714979 6.074139 7.059230 4.514502 5.441477 24 C 2.543202 6.206820 6.650775 4.946318 5.920660 25 C 3.989234 7.223663 7.697042 6.400945 7.377665 26 C 4.705739 8.068715 9.030511 7.372726 8.335945 27 C 6.079597 9.154726 10.070315 8.703365 9.673054 28 C 6.767562 9.480284 9.959090 9.170655 10.148274 29 C 6.299400 8.779658 8.773723 8.418611 9.386708 30 C 4.984026 7.641644 7.564648 7.034945 8.002511 31 C 8.197106 10.736897 11.213661 10.596729 11.574217 32 H 7.352318 6.863048 5.486975 4.584112 3.633213 33 H 7.406520 7.253126 2.737279 4.923386 4.573318 34 H 3.017628 2.587245 4.482195 2.439952 2.839557 35 H 6.318166 2.661425 4.490231 6.026277 6.368977 36 H 3.733874 5.619299 3.029657 3.327213 4.060541 37 H 2.444696 6.689261 8.096380 5.282413 6.154278 38 H 4.431561 8.051859 9.369298 7.234318 8.165388 39 H 6.775511 9.896078 11.083033 9.497808 10.454977 40 H 7.123146 9.273210 8.914120 9.030781 9.980978 41 H 4.918500 7.250444 6.643327 6.581230 7.521415 42 H 5.267632 6.497661 2.224014 3.351869 3.512603 43 H 4.666446 6.967226 3.798649 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149582 0.000000 10 N 15.699049 14.237250 13.664959 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602782 13 C 3.608953 2.433214 1.453653 4.892122 12.323454 14 C 4.483228 2.890402 2.442540 3.774918 11.368316 15 C 4.964851 3.796138 3.315162 3.604455 10.972128 16 C 5.587578 4.290218 4.232037 4.024898 11.129133 17 C 6.169059 5.236755 5.156543 4.838964 11.391591 18 C 6.433173 5.900214 5.522790 5.126467 11.274833 19 C 5.689301 5.400400 4.755107 5.072907 11.463783 20 C 4.802984 4.316382 3.554086 4.522572 11.463570 21 C 5.793165 4.353399 3.768892 2.409281 9.945548 22 C 7.090778 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579145 2.458612 5.385868 26 C 11.817431 10.044896 9.751993 3.743086 4.826393 27 C 13.052375 11.344931 10.983775 4.878459 3.505831 28 C 13.233057 11.694412 11.182787 5.072181 2.591208 29 C 12.202724 10.805763 10.184515 4.219928 3.506298 30 C 10.875594 9.433806 8.845828 2.835775 4.827477 31 C 14.592094 13.098992 12.550699 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196467 33 H 2.149166 3.226977 2.128962 7.345820 14.520975 34 H 5.902429 4.280982 4.497671 4.102301 11.204119 35 H 7.465445 6.981759 6.606079 5.585102 11.054868 36 H 6.046762 4.896587 4.044461 2.566625 9.704411 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960628 9.809595 4.102905 5.626911 39 H 13.960279 12.182550 11.890603 5.843231 3.488282 40 H 12.521947 11.278980 10.552431 4.848529 3.489133 41 H 10.100826 8.806584 8.111349 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123261 43 H 4.151319 2.778061 2.083235 5.078771 12.379489 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720762 4.144344 2.695856 1.567883 0.000000 16 C 5.116653 5.057500 3.898219 2.589665 1.478453 17 C 5.835193 5.739909 4.984261 3.819894 2.449582 18 C 6.398203 5.872308 5.301032 4.368240 2.816614 19 C 5.875098 4.962049 4.502877 3.884362 2.437483 20 C 4.942806 3.921967 3.175982 2.672388 1.468807 21 C 5.500435 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064529 4.789423 4.902340 24 C 8.808821 8.382865 6.024529 4.833311 4.740908 25 C 10.211245 9.655281 7.301243 6.185125 5.972868 26 C 11.292286 10.882478 8.499214 7.339271 7.181640 27 C 12.584960 12.072775 9.697102 8.585155 8.355221 28 C 12.903028 12.175740 9.859099 8.844176 8.507833 29 C 11.977701 11.100379 8.854967 7.920837 7.522786 30 C 10.613764 9.797331 7.528346 6.552861 6.197612 31 C 14.299503 13.511058 11.215541 10.236610 9.863242 32 H 1.080588 3.137168 4.464567 4.892168 5.500694 33 H 3.150937 1.079888 2.879962 4.054618 4.431523 34 H 5.195540 5.483784 4.174835 2.766743 2.218538 35 H 7.454248 6.919462 6.345262 5.377749 3.813567 36 H 5.973414 4.902867 2.750881 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217627 11.003702 8.618417 7.404170 7.350336 39 H 13.432660 13.014004 10.621123 9.482157 9.287501 40 H 12.408052 11.373861 9.223633 8.393296 7.924362 41 H 9.942569 8.981504 6.797466 5.919167 5.502523 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742883 4.083298 3.661890 2.647708 22 C 3.118579 4.179310 4.711224 4.633635 3.880059 23 C 4.785104 5.670366 6.419448 6.697107 6.157759 24 C 4.862173 5.630149 6.080296 6.236515 5.774572 25 C 6.107490 6.701705 6.966279 7.141182 6.828481 26 C 7.155340 7.721671 8.096208 8.395775 8.118486 27 C 8.360333 8.825397 9.067400 9.361560 9.174827 28 C 8.658368 9.038500 9.058595 9.245181 9.130758 29 C 7.822677 8.191416 8.070083 8.127905 8.011529 30 C 6.521224 6.991008 6.966187 7.000451 6.782498 31 C 10.017862 10.326309 10.263075 10.451493 10.406348 32 H 5.664165 6.313779 7.002078 6.630671 5.798995 33 H 5.513592 6.103203 5.986527 4.899291 3.914145 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403375 3.725545 2.718673 37 H 5.620884 6.455971 7.292203 7.671048 7.171173 38 H 7.190510 7.817482 8.373539 8.754021 8.426571 39 H 9.207507 9.664799 9.977519 10.338963 10.161623 40 H 8.326686 8.617314 8.319321 8.282127 8.232167 41 H 5.995504 6.454650 6.286913 6.171670 5.937266 42 H 4.304574 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458560 8.787051 8.609343 9.786119 34 H 2.952530 3.073433 4.322282 4.697472 6.032270 35 H 4.929627 5.373521 6.847108 6.424920 7.131656 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351374 43 H 3.057996 4.073608 6.035688 6.087512 7.361236 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776484 11.402045 33 H 11.074171 12.194520 12.175150 11.023470 9.775728 34 H 6.937771 8.214760 8.683277 7.987257 6.667062 35 H 8.197026 9.055426 8.979440 8.023031 7.045119 36 H 6.270538 7.329573 7.304652 6.205467 4.916329 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740133 9.747505 8.640722 7.374730 43 H 8.487250 9.693065 9.916906 8.980113 7.666290 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073590 5.610191 6.085541 0.000000 35 H 10.098270 8.024355 6.979199 4.187780 0.000000 36 H 8.618720 6.901069 4.882457 3.961572 5.184234 37 H 6.628427 9.736953 9.759677 5.032446 7.664703 38 H 4.579120 11.772930 11.295729 6.813320 8.525119 39 H 2.673591 14.052627 13.176771 8.982329 9.940526 40 H 2.673766 13.255373 11.196537 8.610475 8.216760 41 H 4.593569 10.783062 8.885519 6.287946 6.415685 42 H 11.050027 5.198644 2.576485 4.789561 6.248639 43 H 11.272320 4.796762 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514084 6.336645 4.950902 4.297927 0.000000 41 H 4.097632 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882144 10.717040 8.887246 43 H 3.194338 6.906355 8.550982 10.577594 9.394357 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010039 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976932272 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000006 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3269 2668. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001006 0.000000059 -0.000000495 2 9 0.000000652 0.000001928 -0.000000457 3 9 0.000001119 -0.000000189 0.000000736 4 8 -0.000000420 -0.000000022 -0.000000232 5 1 -0.000000428 0.000000065 -0.000000188 6 7 0.000000907 -0.000000139 0.000000450 7 7 0.000000047 -0.000000030 0.000000067 8 7 0.000000410 -0.000000444 0.000000266 9 7 -0.000000310 -0.000000229 0.000000011 10 7 -0.000000636 -0.000000590 -0.000000159 11 6 0.000000333 -0.000000003 0.000000185 12 6 0.000000913 -0.000000453 0.000000692 13 6 0.000000209 -0.000000667 0.000000411 14 6 0.000000011 -0.000000168 0.000000106 15 6 0.000000663 0.000000457 0.000000082 16 6 0.000000329 0.000000894 -0.000000203 17 6 0.000000621 0.000001345 -0.000000220 18 6 0.000001382 0.000001321 0.000000080 19 6 0.000001643 0.000000585 0.000000459 20 6 0.000001197 0.000000421 0.000000316 21 6 0.000000148 -0.000000230 0.000000135 22 6 -0.000000324 -0.000000136 -0.000000098 23 6 -0.000001149 0.000000084 -0.000000547 24 6 -0.000000731 -0.000000149 -0.000000319 25 6 -0.000000713 -0.000000216 -0.000000259 26 6 -0.000001159 -0.000000113 -0.000000512 27 6 -0.000001154 -0.000000197 -0.000000458 28 6 -0.000000682 -0.000000412 -0.000000187 29 6 -0.000000230 -0.000000498 0.000000093 30 6 -0.000000253 -0.000000431 0.000000040 31 6 -0.000000674 -0.000000449 -0.000000012 32 1 0.000000182 0.000000312 -0.000000050 33 1 0.000001254 -0.000000672 0.000000840 34 1 -0.000000114 0.000000885 -0.000000425 35 1 0.000001495 0.000001595 0.000000128 36 1 0.000000358 -0.000000565 0.000000400 37 1 -0.000001572 0.000000175 -0.000000815 38 1 -0.000001547 0.000000022 -0.000000740 39 1 -0.000001514 -0.000000127 -0.000000659 40 1 0.000000141 -0.000000642 0.000000327 41 1 0.000000109 -0.000000487 0.000000247 42 1 0.000000610 -0.000000861 0.000000621 43 1 -0.000000113 -0.000001028 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000038 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 106 DE= -4.59D-11 DEPred=-5.14D-11 R= 8.93D-01 Trust test= 8.93D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00050 0.00178 0.00230 0.00334 0.00930 Eigenvalues --- 0.01175 0.01467 0.01526 0.01550 0.01826 Eigenvalues --- 0.01859 0.01935 0.01980 0.02048 0.02107 Eigenvalues --- 0.02127 0.02163 0.02170 0.02182 0.02210 Eigenvalues --- 0.02228 0.02235 0.02241 0.02253 0.02383 Eigenvalues --- 0.02456 0.02536 0.02587 0.02645 0.02832 Eigenvalues --- 0.02961 0.03720 0.04374 0.05277 0.05653 Eigenvalues --- 0.05730 0.05862 0.06461 0.06768 0.07534 Eigenvalues --- 0.07961 0.08173 0.09153 0.10388 0.12515 Eigenvalues --- 0.12973 0.14282 0.15789 0.15898 0.15932 Eigenvalues --- 0.15994 0.16002 0.16010 0.16021 0.16110 Eigenvalues --- 0.16808 0.17685 0.19854 0.20695 0.21139 Eigenvalues --- 0.22009 0.22606 0.22877 0.23087 0.23971 Eigenvalues --- 0.24336 0.24341 0.24397 0.24578 0.25013 Eigenvalues --- 0.25222 0.25751 0.25966 0.27225 0.28539 Eigenvalues --- 0.29404 0.29988 0.30810 0.31891 0.32308 Eigenvalues --- 0.33272 0.33851 0.34431 0.35023 0.35062 Eigenvalues --- 0.35283 0.35357 0.35393 0.35473 0.35486 Eigenvalues --- 0.35520 0.35655 0.35745 0.35867 0.35930 Eigenvalues --- 0.36065 0.36266 0.36683 0.40726 0.42371 Eigenvalues --- 0.42677 0.42831 0.44092 0.46055 0.46477 Eigenvalues --- 0.46875 0.47898 0.48431 0.49360 0.50000 Eigenvalues --- 0.51173 0.51708 0.52348 0.52844 0.53418 Eigenvalues --- 0.54735 0.56362 0.56782 0.59326 0.60696 Eigenvalues --- 0.65058 0.67656 1.33863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.54473403D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70656 0.29344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00001 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00001 -0.00000 0.00001 2.25190 D24 0.09526 0.00000 0.00001 -0.00000 0.00001 0.09527 D25 -1.97484 0.00000 0.00001 -0.00000 0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07981 0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00001 -0.00000 0.00000 -0.09142 D76 3.02309 0.00000 0.00001 -0.00000 0.00000 3.02310 D77 1.24750 0.00000 0.00001 -0.00000 0.00000 1.24750 D78 -1.92118 0.00000 0.00001 -0.00000 0.00000 -1.92117 D79 -2.68799 0.00000 0.00001 -0.00000 0.00000 -2.68798 D80 0.42653 0.00000 0.00001 -0.00000 0.00000 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D86 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D87 -0.00067 0.00000 0.00001 0.00000 0.00001 -0.00066 D88 3.14091 0.00000 0.00001 0.00000 0.00001 3.14092 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.250660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732451 5.276437 7.318768 2 9 0 -1.124403 7.878693 3.771758 3 9 0 3.833928 9.718401 3.960067 4 8 0 3.139078 5.677523 4.877584 5 1 0 3.376418 5.429723 3.957980 6 7 0 5.319158 7.406065 0.969665 7 7 0 4.495500 6.001709 2.519271 8 7 0 4.997232 7.113001 3.110247 9 7 0 2.016840 7.547587 8.471756 10 7 0 -0.447683 9.373958 15.437945 11 6 0 4.708886 6.227695 1.237364 12 6 0 5.478514 7.936207 2.169396 13 6 0 4.933969 7.260248 4.555040 14 6 0 3.530277 6.987454 5.059166 15 6 0 2.380731 8.044583 4.920324 16 6 0 1.044456 7.520392 4.566181 17 6 0 0.090678 8.348026 4.105439 18 6 0 0.283305 9.778583 4.194125 19 6 0 1.558792 10.217518 4.182698 20 6 0 2.589538 9.395962 4.384070 21 6 0 3.039324 7.615320 6.291257 22 6 0 2.290200 6.928048 7.363105 23 6 0 1.089565 5.482290 8.895307 24 6 0 1.332992 6.743728 9.357240 25 6 0 0.942552 7.293529 10.668602 26 6 0 0.246921 6.522305 11.606540 27 6 0 -0.112767 7.051942 12.832772 28 6 0 0.221311 8.374063 13.142947 29 6 0 0.915971 9.154765 12.215131 30 6 0 1.270533 8.614377 10.991003 31 6 0 -0.148936 8.927358 14.412688 32 1 0 4.414257 5.518373 0.477280 33 1 0 5.925162 8.892208 2.399019 34 1 0 0.837595 6.466766 4.694183 35 1 0 -0.579349 10.398784 4.431489 36 1 0 3.646325 8.420488 6.691196 37 1 0 0.579841 4.667490 9.386909 38 1 0 -0.019793 5.495991 11.383268 39 1 0 -0.651448 6.446402 13.552206 40 1 0 1.174723 10.179389 12.455811 41 1 0 1.808553 9.212736 10.266886 42 1 0 5.278485 8.256961 4.810770 43 1 0 5.595318 6.522920 5.016544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245439 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313012 0.981533 0.000000 6 N 7.596768 7.042341 4.061442 4.797128 4.075560 7 N 5.585305 6.055997 4.040714 2.739821 1.910339 8 N 5.634128 6.204699 2.977176 2.938845 2.485781 9 N 2.562885 5.662775 5.326310 4.204121 5.167976 10 N 9.352203 11.781074 12.255306 11.749456 12.726757 11 C 6.837216 6.570860 4.512615 4.002273 3.132727 12 C 6.900970 6.794805 3.014528 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617375 2.337399 3.602746 2.807237 3.190431 17 C 4.738729 1.344633 3.988858 4.125595 4.397081 18 C 5.668574 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583086 2.339856 4.857131 5.126133 20 C 5.130062 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663672 2.908990 3.875529 23 C 1.714979 6.074138 7.059232 4.514501 5.441476 24 C 2.543202 6.206815 6.650777 4.946317 5.920660 25 C 3.989234 7.223654 7.697045 6.400945 7.377664 26 C 4.705738 8.068713 9.030515 7.372725 8.335944 27 C 6.079597 9.154721 10.070318 8.703364 9.673053 28 C 6.767562 9.480271 9.959093 9.170655 10.148274 29 C 6.299400 8.779638 8.773724 8.418611 9.386708 30 C 4.984026 7.641626 7.564649 7.034945 8.002511 31 C 8.197106 10.736882 11.213663 10.596729 11.574217 32 H 7.352318 6.863049 5.486969 4.584113 3.633214 33 H 7.406521 7.253136 2.737284 4.923388 4.573320 34 H 3.017631 2.587245 4.482195 2.439953 2.839556 35 H 6.318167 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282412 6.154277 38 H 4.431560 8.051865 9.369302 7.234317 8.165387 39 H 6.775511 9.896076 11.083037 9.497807 10.454976 40 H 7.123146 9.273185 8.914120 9.030781 9.980978 41 H 4.918500 7.250420 6.643328 6.581231 7.521415 42 H 5.267631 6.497662 2.224016 3.351869 3.512603 43 H 4.666443 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699051 14.237250 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892123 12.323457 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964853 3.796135 3.315162 3.604454 10.972125 16 C 5.587582 4.290216 4.232038 4.024895 11.129126 17 C 6.169065 5.236754 5.156545 4.838958 11.391579 18 C 6.433180 5.900213 5.522792 5.126461 11.274819 19 C 5.689306 5.400397 4.755107 5.072904 11.463774 20 C 4.802986 4.316379 3.554086 4.522571 11.463567 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044895 9.751992 3.743085 4.826393 27 C 13.052376 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694412 11.182788 5.072181 2.591208 29 C 12.202726 10.805763 10.184518 4.219928 3.506299 30 C 10.875596 9.433806 8.845830 2.835775 4.827477 31 C 14.592095 13.098992 12.550701 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520979 34 H 5.902433 4.280980 4.497671 4.102298 11.204113 35 H 7.465452 6.981758 6.606080 5.585094 11.054849 36 H 6.046763 4.896586 4.044461 2.566626 9.704413 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960626 9.809594 4.102905 5.626911 39 H 13.960280 12.182549 11.890603 5.843231 3.488283 40 H 12.521949 11.278981 10.552434 4.848529 3.489133 41 H 10.100827 8.806584 8.111352 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123265 43 H 4.151318 2.778063 2.083235 5.078773 12.379494 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144347 2.695856 1.567882 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835195 5.739916 4.984262 3.819894 2.449582 18 C 6.398204 5.872314 5.301033 4.368240 2.816614 19 C 5.875098 4.962054 4.502877 3.884361 2.437482 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024529 4.833312 4.740907 25 C 10.211245 9.655283 7.301244 6.185125 5.972867 26 C 11.292287 10.882480 8.499214 7.339270 7.181640 27 C 12.584960 12.072777 9.697103 8.585155 8.355220 28 C 12.903028 12.175743 9.859101 8.844176 8.507831 29 C 11.977701 11.100382 8.854971 7.920838 7.522781 30 C 10.613764 9.797334 7.528349 6.552862 6.197608 31 C 14.299503 13.511061 11.215543 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454250 6.919469 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003702 8.618414 7.404169 7.350339 39 H 13.432660 13.014005 10.621122 9.482157 9.287502 40 H 12.408052 11.373865 9.223638 8.393297 7.924356 41 H 9.942569 8.981507 6.797472 5.919168 5.502517 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118578 4.179308 4.711222 4.633633 3.880059 23 C 4.785104 5.670366 6.419447 6.697107 6.157760 24 C 4.862171 5.630144 6.080291 6.236512 5.774571 25 C 6.107486 6.701698 6.966272 7.141177 6.828480 26 C 7.155340 7.721669 8.096206 8.395774 8.118487 27 C 8.360331 8.825393 9.067396 9.361558 9.174827 28 C 8.658362 9.038489 9.058583 9.245174 9.130756 29 C 7.822667 8.191400 8.070065 8.127893 8.011525 30 C 6.521215 6.990993 6.966171 7.000440 6.782493 31 C 10.017856 10.326297 10.263062 10.451485 10.406345 32 H 5.664165 6.313780 7.002078 6.630669 5.798992 33 H 5.513599 6.103213 5.986537 4.899300 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620884 6.455970 7.292202 7.671048 7.171174 38 H 7.190514 7.817487 8.373544 8.754025 8.426575 39 H 9.207507 9.664798 9.977518 10.338963 10.161625 40 H 8.326674 8.617294 8.319298 8.282111 8.232160 41 H 5.995491 6.454629 6.286890 6.171654 5.937258 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010791 6.458562 8.787053 8.609346 9.786122 34 H 2.952530 3.073433 4.322283 4.697471 6.032266 35 H 4.929624 5.373518 6.847106 6.424913 7.131645 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035687 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776483 11.402044 33 H 11.074173 12.194523 12.175154 11.023475 9.775732 34 H 6.937771 8.214759 8.683272 7.987249 6.667054 35 H 8.197022 9.055419 8.979424 8.023008 7.045097 36 H 6.270538 7.329573 7.304653 6.205470 4.916331 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631811 9.740133 9.747507 8.640726 7.374734 43 H 8.487249 9.693066 9.916910 8.980120 7.666297 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073584 5.610190 6.085547 0.000000 35 H 10.098252 8.024356 6.979210 4.187780 0.000000 36 H 8.618721 6.901069 4.882459 3.961573 5.184231 37 H 6.628427 9.736953 9.759678 5.032447 7.664701 38 H 4.579120 11.772930 11.295730 6.813324 8.525123 39 H 2.673591 14.052627 13.176774 8.982330 9.940523 40 H 2.673766 13.255371 11.196543 8.610464 8.216730 41 H 4.593570 10.783061 8.885524 6.287935 6.415656 42 H 11.050030 5.198643 2.576485 4.789561 6.248638 43 H 11.272324 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514087 6.336645 4.950902 4.297927 0.000000 41 H 4.097636 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882141 10.717040 8.887252 43 H 3.194338 6.906354 8.550978 10.577593 9.394366 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010049 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977815762 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1925 1840. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001002 0.000000122 -0.000000503 2 9 0.000000610 0.000001912 -0.000000478 3 9 0.000001366 -0.000000103 0.000000670 4 8 -0.000000434 -0.000000013 -0.000000217 5 1 -0.000000402 0.000000068 -0.000000210 6 7 0.000000855 -0.000000135 0.000000458 7 7 0.000000100 -0.000000135 0.000000072 8 7 0.000000404 -0.000000424 0.000000381 9 7 -0.000000224 -0.000000241 -0.000000071 10 7 -0.000000654 -0.000000535 0.000000000 11 6 0.000000371 0.000000051 0.000000154 12 6 0.000000882 -0.000000440 0.000000573 13 6 0.000000240 -0.000000673 0.000000382 14 6 0.000000037 -0.000000187 0.000000132 15 6 0.000000465 0.000000256 0.000000109 16 6 0.000000338 0.000000901 -0.000000185 17 6 0.000000805 0.000001388 -0.000000178 18 6 0.000001325 0.000001241 0.000000119 19 6 0.000001437 0.000000824 0.000000377 20 6 0.000001141 0.000000264 0.000000442 21 6 0.000000104 -0.000000255 0.000000166 22 6 -0.000000332 -0.000000131 -0.000000123 23 6 -0.000001167 0.000000036 -0.000000588 24 6 -0.000000753 -0.000000131 -0.000000286 25 6 -0.000000723 -0.000000211 -0.000000249 26 6 -0.000001216 -0.000000113 -0.000000485 27 6 -0.000001158 -0.000000076 -0.000000428 28 6 -0.000000695 -0.000000375 -0.000000095 29 6 -0.000000255 -0.000000563 0.000000204 30 6 -0.000000229 -0.000000396 0.000000081 31 6 -0.000000592 -0.000000596 -0.000000378 32 1 0.000000203 0.000000309 -0.000000029 33 1 0.000001233 -0.000000655 0.000000852 34 1 -0.000000091 0.000000977 -0.000000425 35 1 0.000001539 0.000001573 0.000000078 36 1 0.000000369 -0.000000557 0.000000391 37 1 -0.000001585 0.000000163 -0.000000802 38 1 -0.000001586 0.000000031 -0.000000764 39 1 -0.000001533 -0.000000113 -0.000000696 40 1 0.000000184 -0.000000679 0.000000329 41 1 0.000000144 -0.000000497 0.000000247 42 1 0.000000605 -0.000000855 0.000000626 43 1 -0.000000126 -0.000001028 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001912 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 0.000000207 RMS 0.000000040 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 107 DE= 2.55D-11 DEPred=-6.25D-12 R=-4.07D+00 Trust test=-4.07D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00037 0.00197 0.00288 0.00369 0.00960 Eigenvalues --- 0.01199 0.01496 0.01531 0.01542 0.01826 Eigenvalues --- 0.01860 0.01937 0.01980 0.02045 0.02107 Eigenvalues --- 0.02128 0.02151 0.02170 0.02182 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02255 0.02401 Eigenvalues --- 0.02448 0.02539 0.02588 0.02648 0.02877 Eigenvalues --- 0.02940 0.03680 0.04230 0.05291 0.05640 Eigenvalues --- 0.05706 0.05867 0.06457 0.06767 0.07507 Eigenvalues --- 0.08017 0.08167 0.09135 0.10358 0.12541 Eigenvalues --- 0.12999 0.14227 0.15806 0.15889 0.15928 Eigenvalues --- 0.15994 0.16002 0.16010 0.16019 0.16112 Eigenvalues --- 0.16826 0.17624 0.19932 0.20708 0.21135 Eigenvalues --- 0.22002 0.22684 0.22881 0.23087 0.23873 Eigenvalues --- 0.24165 0.24342 0.24397 0.24611 0.25011 Eigenvalues --- 0.25222 0.25768 0.25958 0.27134 0.28541 Eigenvalues --- 0.29258 0.30030 0.30778 0.31779 0.32343 Eigenvalues --- 0.33289 0.33851 0.34409 0.35023 0.35060 Eigenvalues --- 0.35276 0.35360 0.35393 0.35465 0.35478 Eigenvalues --- 0.35555 0.35642 0.35731 0.35866 0.35920 Eigenvalues --- 0.36078 0.36262 0.36625 0.40712 0.42413 Eigenvalues --- 0.42694 0.42871 0.43650 0.46064 0.46409 Eigenvalues --- 0.46867 0.47710 0.48421 0.49200 0.50006 Eigenvalues --- 0.51018 0.51455 0.52371 0.52808 0.53323 Eigenvalues --- 0.54750 0.56368 0.56617 0.59259 0.60702 Eigenvalues --- 0.65041 0.67731 1.35826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.15320833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39065 0.60935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00000 0.00000 -0.00000 -0.09142 D76 3.02310 -0.00000 -0.00000 0.00000 0.00000 3.02310 D77 1.24750 -0.00000 -0.00000 0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 0.00000 -0.00000 -1.92117 D79 -2.68798 -0.00000 -0.00000 0.00000 -0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 0.00000 0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 -0.00000 -0.00000 -0.00001 -3.14158 D86 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D87 -0.00066 -0.00000 -0.00001 -0.00000 -0.00001 -0.00067 D88 3.14092 -0.00000 -0.00001 -0.00000 -0.00001 3.14091 D89 -3.14149 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.230367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276437 7.318768 2 9 0 -1.124403 7.878689 3.771758 3 9 0 3.833926 9.718401 3.960066 4 8 0 3.139080 5.677523 4.877585 5 1 0 3.376419 5.429724 3.957980 6 7 0 5.319158 7.406065 0.969665 7 7 0 4.495501 6.001710 2.519271 8 7 0 4.997232 7.113002 3.110247 9 7 0 2.016840 7.547588 8.471756 10 7 0 -0.447682 9.373958 15.437946 11 6 0 4.708886 6.227695 1.237364 12 6 0 5.478514 7.936208 2.169396 13 6 0 4.933969 7.260250 4.555039 14 6 0 3.530277 6.987455 5.059166 15 6 0 2.380730 8.044583 4.920324 16 6 0 1.044455 7.520390 4.566182 17 6 0 0.090677 8.348023 4.105440 18 6 0 0.283303 9.778581 4.194125 19 6 0 1.558790 10.217516 4.182697 20 6 0 2.589536 9.395962 4.384069 21 6 0 3.039324 7.615321 6.291257 22 6 0 2.290200 6.928048 7.363105 23 6 0 1.089566 5.482290 8.895307 24 6 0 1.332993 6.743728 9.357240 25 6 0 0.942552 7.293529 10.668602 26 6 0 0.246916 6.522307 11.606537 27 6 0 -0.112772 7.051944 12.832770 28 6 0 0.221312 8.374063 13.142947 29 6 0 0.915977 9.154763 12.215134 30 6 0 1.270539 8.614375 10.991005 31 6 0 -0.148935 8.927358 14.412688 32 1 0 4.414259 5.518373 0.477280 33 1 0 5.925161 8.892210 2.399018 34 1 0 0.837596 6.466765 4.694183 35 1 0 -0.579351 10.398781 4.431489 36 1 0 3.646325 8.420489 6.691196 37 1 0 0.579843 4.667489 9.386910 38 1 0 -0.019803 5.495995 11.383264 39 1 0 -0.651458 6.446406 13.552202 40 1 0 1.174733 10.179386 12.455816 41 1 0 1.808563 9.212733 10.266890 42 1 0 5.278484 8.256963 4.810770 43 1 0 5.595318 6.522922 5.016544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313012 0.981533 0.000000 6 N 7.596768 7.042342 4.061442 4.797128 4.075560 7 N 5.585305 6.055997 4.040714 2.739821 1.910339 8 N 5.634128 6.204699 2.977176 2.938845 2.485782 9 N 2.562885 5.662774 5.326310 4.204121 5.167976 10 N 9.352203 11.781074 12.255306 11.749456 12.726757 11 C 6.837216 6.570860 4.512615 4.002273 3.132727 12 C 6.900970 6.794806 3.014528 4.231890 3.728311 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602746 2.807237 3.190431 17 C 4.738729 1.344633 3.988857 4.125595 4.397080 18 C 5.668574 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583086 2.339856 4.857131 5.126132 20 C 5.130062 4.058372 1.353607 3.791087 4.065929 21 C 2.869506 4.873793 3.238641 2.400725 3.214755 22 C 1.743808 5.045890 4.663672 2.908990 3.875529 23 C 1.714979 6.074137 7.059232 4.514501 5.441476 24 C 2.543202 6.206814 6.650777 4.946317 5.920659 25 C 3.989234 7.223653 7.697045 6.400945 7.377664 26 C 4.705738 8.068708 9.030514 7.372725 8.335944 27 C 6.079597 9.154717 10.070318 8.703364 9.673053 28 C 6.767562 9.480271 9.959093 9.170655 10.148274 29 C 6.299400 8.779642 8.773726 8.418611 9.386708 30 C 4.984026 7.641630 7.564650 7.034945 8.002511 31 C 8.197106 10.736882 11.213664 10.596729 11.574217 32 H 7.352318 6.863050 5.486969 4.584113 3.633214 33 H 7.406521 7.253137 2.737284 4.923388 4.573320 34 H 3.017631 2.587245 4.482194 2.439953 2.839555 35 H 6.318166 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282412 6.154277 38 H 4.431560 8.051856 9.369301 7.234317 8.165387 39 H 6.775511 9.896070 11.083036 9.497807 10.454976 40 H 7.123146 9.273192 8.914122 9.030781 9.980978 41 H 4.918500 7.250428 6.643330 6.581231 7.521415 42 H 5.267631 6.497661 2.224016 3.351869 3.512604 43 H 4.666443 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699051 14.237250 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602785 13 C 3.608953 2.433214 1.453653 4.892123 12.323457 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964853 3.796135 3.315162 3.604454 10.972125 16 C 5.587583 4.290215 4.232038 4.024895 11.129126 17 C 6.169066 5.236754 5.156545 4.838958 11.391579 18 C 6.433180 5.900212 5.522791 5.126461 11.274820 19 C 5.689306 5.400397 4.755107 5.072904 11.463775 20 C 4.802986 4.316378 3.554086 4.522571 11.463567 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044895 9.751993 3.743086 4.826393 27 C 13.052376 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694411 11.182788 5.072181 2.591208 29 C 12.202726 10.805762 10.184517 4.219928 3.506298 30 C 10.875596 9.433805 8.845830 2.835775 4.827477 31 C 14.592095 13.098992 12.550701 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520979 34 H 5.902434 4.280980 4.497671 4.102298 11.204113 35 H 7.465452 6.981758 6.606080 5.585094 11.054849 36 H 6.046763 4.896586 4.044461 2.566626 9.704413 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960627 9.809595 4.102905 5.626911 39 H 13.960281 12.182549 11.890604 5.843231 3.488282 40 H 12.521949 11.278980 10.552433 4.848529 3.489132 41 H 10.100828 8.806584 8.111351 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123264 43 H 4.151317 2.778063 2.083235 5.078773 12.379494 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144347 2.695856 1.567882 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835196 5.739916 4.984262 3.819894 2.449582 18 C 6.398204 5.872315 5.301032 4.368240 2.816614 19 C 5.875098 4.962055 4.502877 3.884361 2.437482 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024529 4.833312 4.740907 25 C 10.211245 9.655283 7.301244 6.185125 5.972867 26 C 11.292287 10.882480 8.499215 7.339271 7.181639 27 C 12.584960 12.072777 9.697103 8.585155 8.355220 28 C 12.903028 12.175743 9.859101 8.844176 8.507831 29 C 11.977701 11.100382 8.854970 7.920837 7.522783 30 C 10.613764 9.797334 7.528348 6.552862 6.197609 31 C 14.299503 13.511061 11.215543 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879962 4.054620 4.431529 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454251 6.919469 6.345261 5.377748 3.813567 36 H 5.973414 4.902869 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003703 8.618416 7.404170 7.350337 39 H 13.432660 13.014005 10.621124 9.482157 9.287500 40 H 12.408052 11.373865 9.223637 8.393297 7.924358 41 H 9.942569 8.981507 6.797470 5.919168 5.502520 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118578 4.179308 4.711222 4.633633 3.880059 23 C 4.785104 5.670365 6.419446 6.697106 6.157760 24 C 4.862170 5.630144 6.080291 6.236512 5.774571 25 C 6.107486 6.701697 6.966272 7.141177 6.828480 26 C 7.155337 7.721666 8.096203 8.395772 8.118486 27 C 8.360329 8.825390 9.067393 9.361556 9.174826 28 C 8.658362 9.038489 9.058583 9.245174 9.130757 29 C 7.822669 8.191404 8.070069 8.127896 8.011527 30 C 6.521217 6.990996 6.966175 7.000443 6.782495 31 C 10.017856 10.326298 10.263062 10.451486 10.406345 32 H 5.664165 6.313780 7.002078 6.630669 5.798992 33 H 5.513599 6.103214 5.986537 4.899301 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620884 6.455970 7.292202 7.671047 7.171174 38 H 7.190510 7.817480 8.373537 8.754020 8.426572 39 H 9.207504 9.664794 9.977513 10.338960 10.161623 40 H 8.326677 8.617299 8.319304 8.282116 8.232163 41 H 5.995495 6.454636 6.286898 6.171659 5.937262 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010791 6.458562 8.787053 8.609346 9.786122 34 H 2.952530 3.073432 4.322282 4.697470 6.032266 35 H 4.929624 5.373517 6.847105 6.424912 7.131645 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351375 43 H 3.057996 4.073608 6.035688 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776483 11.402045 33 H 11.074173 12.194523 12.175154 11.023474 9.775732 34 H 6.937768 8.214757 8.683272 7.987251 6.667056 35 H 8.197017 9.055415 8.979424 8.023012 7.045101 36 H 6.270539 7.329574 7.304653 6.205469 4.916331 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631812 9.740134 9.747507 8.640725 7.374733 43 H 8.487250 9.693067 9.916910 8.980118 7.666295 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073585 5.610191 6.085548 0.000000 35 H 10.098252 8.024356 6.979210 4.187780 0.000000 36 H 8.618721 6.901069 4.882459 3.961573 5.184231 37 H 6.628427 9.736953 9.759679 5.032446 7.664701 38 H 4.579120 11.772930 11.295731 6.813320 8.525115 39 H 2.673591 14.052627 13.176774 8.982327 9.940517 40 H 2.673766 13.255372 11.196542 8.610468 8.216737 41 H 4.593569 10.783062 8.885524 6.287939 6.415665 42 H 11.050030 5.198643 2.576485 4.789561 6.248638 43 H 11.272324 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243083 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514086 6.336645 4.950902 4.297927 0.000000 41 H 4.097634 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882143 10.717041 8.887250 43 H 3.194338 6.906354 8.550981 10.577595 9.394363 41 42 43 41 H 0.000000 42 H 6.536292 0.000000 43 H 7.010045 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978002296 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000004 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1202 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000990 0.000000149 -0.000000503 2 9 0.000000616 0.000001922 -0.000000472 3 9 0.000001425 -0.000000089 0.000000641 4 8 -0.000000448 -0.000000005 -0.000000211 5 1 -0.000000397 0.000000072 -0.000000216 6 7 0.000000850 -0.000000165 0.000000499 7 7 0.000000043 -0.000000169 0.000000059 8 7 0.000000433 -0.000000417 0.000000421 9 7 -0.000000215 -0.000000221 -0.000000103 10 7 -0.000000680 -0.000000501 0.000000050 11 6 0.000000376 0.000000101 0.000000122 12 6 0.000000909 -0.000000430 0.000000505 13 6 0.000000243 -0.000000674 0.000000402 14 6 0.000000059 -0.000000202 0.000000128 15 6 0.000000445 0.000000188 0.000000138 16 6 0.000000329 0.000000889 -0.000000197 17 6 0.000000811 0.000001412 -0.000000184 18 6 0.000001302 0.000001243 0.000000140 19 6 0.000001363 0.000000858 0.000000382 20 6 0.000001151 0.000000264 0.000000448 21 6 0.000000090 -0.000000264 0.000000179 22 6 -0.000000337 -0.000000144 -0.000000143 23 6 -0.000001177 0.000000018 -0.000000600 24 6 -0.000000745 -0.000000148 -0.000000262 25 6 -0.000000714 -0.000000214 -0.000000256 26 6 -0.000001186 -0.000000155 -0.000000431 27 6 -0.000001092 -0.000000043 -0.000000396 28 6 -0.000000713 -0.000000342 -0.000000050 29 6 -0.000000346 -0.000000579 0.000000215 30 6 -0.000000263 -0.000000337 0.000000073 31 6 -0.000000550 -0.000000665 -0.000000508 32 1 0.000000194 0.000000314 -0.000000019 33 1 0.000001249 -0.000000662 0.000000859 34 1 -0.000000088 0.000000988 -0.000000426 35 1 0.000001560 0.000001560 0.000000077 36 1 0.000000373 -0.000000554 0.000000387 37 1 -0.000001585 0.000000163 -0.000000797 38 1 -0.000001532 0.000000013 -0.000000747 39 1 -0.000001485 -0.000000136 -0.000000687 40 1 0.000000139 -0.000000666 0.000000294 41 1 0.000000103 -0.000000483 0.000000220 42 1 0.000000611 -0.000000856 0.000000624 43 1 -0.000000128 -0.000001033 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 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 0.000000295 RMS 0.000000048 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 108 DE= -4.09D-11 DEPred=-3.23D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 1.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00051 0.00193 0.00225 0.00320 0.00906 Eigenvalues --- 0.01184 0.01456 0.01524 0.01546 0.01826 Eigenvalues --- 0.01860 0.01938 0.01980 0.02046 0.02107 Eigenvalues --- 0.02127 0.02156 0.02170 0.02180 0.02211 Eigenvalues --- 0.02228 0.02235 0.02241 0.02252 0.02382 Eigenvalues --- 0.02459 0.02536 0.02586 0.02645 0.02837 Eigenvalues --- 0.02951 0.03711 0.04403 0.05291 0.05649 Eigenvalues --- 0.05720 0.05858 0.06492 0.06766 0.07487 Eigenvalues --- 0.07925 0.08127 0.09142 0.10372 0.12547 Eigenvalues --- 0.12999 0.14192 0.15787 0.15900 0.15934 Eigenvalues --- 0.15992 0.16002 0.16007 0.16021 0.16110 Eigenvalues --- 0.16797 0.17681 0.19845 0.20657 0.21144 Eigenvalues --- 0.22018 0.22562 0.22887 0.23053 0.23978 Eigenvalues --- 0.24306 0.24340 0.24401 0.24611 0.25010 Eigenvalues --- 0.25226 0.25756 0.25970 0.27262 0.28543 Eigenvalues --- 0.29323 0.30019 0.30930 0.31851 0.32365 Eigenvalues --- 0.33253 0.33734 0.34418 0.35027 0.35062 Eigenvalues --- 0.35264 0.35361 0.35395 0.35470 0.35481 Eigenvalues --- 0.35515 0.35660 0.35743 0.35867 0.35937 Eigenvalues --- 0.36071 0.36256 0.36594 0.40672 0.42382 Eigenvalues --- 0.42450 0.42784 0.44153 0.46063 0.46485 Eigenvalues --- 0.46874 0.47895 0.48421 0.49453 0.49962 Eigenvalues --- 0.51119 0.51716 0.52293 0.52969 0.53584 Eigenvalues --- 0.54710 0.56348 0.56845 0.59285 0.60665 Eigenvalues --- 0.65047 0.67436 1.32658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.11569890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43339 0.56661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87105 0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00001 -0.00001 -3.02769 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 0.00000 -0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04261 0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52025 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 -0.00001 -0.00001 -0.09143 D76 3.02310 0.00000 -0.00000 -0.00001 -0.00001 3.02309 D77 1.24750 0.00000 0.00000 -0.00001 -0.00001 1.24749 D78 -1.92117 0.00000 0.00000 -0.00001 -0.00001 -1.92118 D79 -2.68798 0.00000 0.00000 -0.00001 -0.00001 -2.68799 D80 0.42653 0.00000 -0.00000 -0.00001 -0.00001 0.42652 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00000 0.00000 0.00001 -3.14157 D86 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D87 -0.00067 0.00000 0.00000 0.00000 0.00001 -0.00066 D88 3.14091 0.00000 0.00000 0.00000 0.00001 3.14092 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-7.729059D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732436 5.276443 7.318763 2 9 0 -1.124398 7.878686 3.771735 3 9 0 3.833929 9.718405 3.960077 4 8 0 3.139078 5.677524 4.877586 5 1 0 3.376424 5.429723 3.957984 6 7 0 5.319155 7.406067 0.969670 7 7 0 4.495513 6.001704 2.519278 8 7 0 4.997234 7.113002 3.110253 9 7 0 2.016837 7.547588 8.471756 10 7 0 -0.447663 9.373952 15.437956 11 6 0 4.708895 6.227691 1.237370 12 6 0 5.478507 7.936212 2.169400 13 6 0 4.933968 7.260251 4.555045 14 6 0 3.530275 6.987456 5.059168 15 6 0 2.380727 8.044584 4.920321 16 6 0 1.044455 7.520390 4.566173 17 6 0 0.090679 8.348021 4.105423 18 6 0 0.283303 9.778579 4.194107 19 6 0 1.558789 10.217517 4.182688 20 6 0 2.589535 9.395963 4.384068 21 6 0 3.039317 7.615322 6.291257 22 6 0 2.290192 6.928050 7.363104 23 6 0 1.089552 5.482295 8.895304 24 6 0 1.332986 6.743730 9.357239 25 6 0 0.942550 7.293529 10.668604 26 6 0 0.246918 6.522306 11.606541 27 6 0 -0.112765 7.051942 12.832776 28 6 0 0.221321 8.374061 13.142953 29 6 0 0.915983 9.154762 12.215138 30 6 0 1.270539 8.614375 10.991007 31 6 0 -0.148920 8.927353 14.412696 32 1 0 4.414273 5.518366 0.477287 33 1 0 5.925146 8.892218 2.399022 34 1 0 0.837595 6.466764 4.694175 35 1 0 -0.579354 10.398779 4.431462 36 1 0 3.646316 8.420491 6.691197 37 1 0 0.579824 4.667495 9.386904 38 1 0 -0.019802 5.495995 11.383267 39 1 0 -0.651448 6.446403 13.552209 40 1 0 1.174740 10.179383 12.455820 41 1 0 1.808561 9.212733 10.266891 42 1 0 5.278483 8.256964 4.810775 43 1 0 5.595316 6.522923 5.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845849 4.923947 4.201590 0.000000 5 H 3.744467 5.127329 4.313017 0.981533 0.000000 6 N 7.596765 7.042323 4.061445 4.797124 4.075557 7 N 5.585308 6.055998 4.040725 2.739823 1.910340 8 N 5.634130 6.204693 2.977181 2.938844 2.485780 9 N 2.562885 5.662790 5.326305 4.204120 5.167976 10 N 9.352203 11.781108 12.255300 11.749455 12.726757 11 C 6.837216 6.570852 4.512625 4.002272 3.132726 12 C 6.900968 6.794788 3.014526 4.231887 3.728307 13 C 4.671557 6.140020 2.758006 2.414681 2.476542 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958886 16 C 3.617370 2.337399 3.602747 2.807236 3.190432 17 C 4.738725 1.344633 3.988858 4.125594 4.397081 18 C 5.668570 2.402002 3.558839 5.043932 5.341882 19 C 5.854856 3.583087 2.339856 4.857132 5.126135 20 C 5.130059 4.058372 1.353608 3.791088 4.065932 21 C 2.869507 4.873795 3.238636 2.400725 3.214755 22 C 1.743808 5.045896 4.663667 2.908990 3.875529 23 C 1.714979 6.074144 7.059228 4.514502 5.441477 24 C 2.543202 6.206829 6.650772 4.946318 5.920660 25 C 3.989234 7.223675 7.697040 6.400945 7.377665 26 C 4.705739 8.068733 9.030510 7.372725 8.335945 27 C 6.079597 9.154746 10.070313 8.703364 9.673054 28 C 6.767562 9.480300 9.959087 9.170655 10.148274 29 C 6.299400 8.779669 8.773719 8.418611 9.386708 30 C 4.984026 7.641653 7.564644 7.034945 8.002511 31 C 8.197106 10.736914 11.213657 10.596728 11.574217 32 H 7.352318 6.863044 5.486980 4.584112 3.633213 33 H 7.406518 7.253114 2.737273 4.923384 4.573316 34 H 3.017626 2.587245 4.482196 2.439952 2.839557 35 H 6.318165 2.661425 4.490231 6.026277 6.368978 36 H 3.733875 5.619300 3.029652 3.327212 4.060541 37 H 2.444696 6.689264 8.096378 5.282413 6.154278 38 H 4.431561 8.051880 9.369298 7.234318 8.165389 39 H 6.775511 9.896100 11.083032 9.497807 10.454977 40 H 7.123146 9.273219 8.914115 9.030780 9.980978 41 H 4.918500 7.250448 6.643322 6.581230 7.521415 42 H 5.267634 6.497660 2.224013 3.351869 3.512603 43 H 4.666448 6.967225 3.798648 2.601368 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630656 6.149582 0.000000 10 N 15.699046 14.237250 13.664957 7.611655 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200964 14.602779 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483227 2.890404 2.442540 3.774918 11.368315 15 C 4.964847 3.796141 3.315162 3.604457 10.972130 16 C 5.587572 4.290220 4.232036 4.024904 11.129141 17 C 6.169050 5.236757 5.156541 4.838971 11.391604 18 C 6.433165 5.900216 5.522788 5.126475 11.274847 19 C 5.689296 5.400403 4.755106 5.072912 11.463791 20 C 4.802981 4.316386 3.554087 4.522573 11.463572 21 C 5.793163 4.353401 3.768892 2.409281 9.945547 22 C 7.090776 5.402241 5.044702 1.299100 8.870261 23 C 9.187280 7.247349 7.169100 2.303191 7.766230 24 C 9.310185 7.570330 7.251753 1.377650 6.860313 25 C 10.641271 8.983533 8.579144 2.458612 5.385868 26 C 11.817430 10.044896 9.751991 3.743086 4.826393 27 C 13.052373 11.344932 10.983773 4.878459 3.505831 28 C 13.233055 11.694412 11.182786 5.072180 2.591208 29 C 12.202721 10.805763 10.184514 4.219928 3.506298 30 C 10.875592 9.433807 8.845827 2.835775 4.827476 31 C 14.592091 13.098992 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345816 14.520970 34 H 5.902424 4.280984 4.497669 4.102306 11.204127 35 H 7.465436 6.981761 6.606077 5.585111 11.054886 36 H 6.046760 4.896588 4.044461 2.566623 9.704409 37 H 10.040461 8.017296 8.055456 3.346257 7.734448 38 H 11.857312 9.960628 9.809593 4.102905 5.626910 39 H 13.960277 12.182551 11.890602 5.843231 3.488282 40 H 12.521945 11.278981 10.552430 4.848529 3.489132 41 H 10.100823 8.806585 8.111349 2.457355 5.644151 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151320 2.778059 2.083235 5.078769 12.379484 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611994 1.516216 0.000000 15 C 4.720762 4.144340 2.695857 1.567883 0.000000 16 C 5.116651 5.057494 3.898218 2.589665 1.478453 17 C 5.835190 5.739900 4.984260 3.819894 2.449582 18 C 6.398200 5.872299 5.301032 4.368241 2.816614 19 C 5.875098 4.962042 4.502877 3.884362 2.437483 20 C 4.942807 3.921962 3.175983 2.672388 1.468807 21 C 5.500434 4.800241 2.594265 1.467412 1.580338 22 C 6.623083 6.177078 3.871060 2.617146 2.687383 23 C 8.502894 8.397762 6.064529 4.789423 4.902340 24 C 8.808821 8.382863 6.024528 4.833311 4.740910 25 C 10.211245 9.655278 7.301241 6.185125 5.972871 26 C 11.292287 10.882475 8.499212 7.339270 7.181643 27 C 12.584960 12.072772 9.697099 8.585154 8.355224 28 C 12.903028 12.175737 9.859097 8.844175 8.507836 29 C 11.977701 11.100376 8.854965 7.920836 7.522787 30 C 10.613764 9.797328 7.528345 6.552861 6.197613 31 C 14.299502 13.511055 11.215538 10.236610 9.863244 32 H 1.080588 3.137168 4.464566 4.892169 5.500695 33 H 3.150937 1.079888 2.879963 4.054615 4.431517 34 H 5.195538 5.483778 4.174835 2.766743 2.218538 35 H 7.454245 6.919453 6.345262 5.377749 3.813567 36 H 5.973414 4.902865 2.750882 2.174988 2.208851 37 H 9.268136 9.315255 7.001987 5.728585 5.882036 38 H 11.217628 11.003699 8.618414 7.404170 7.350341 39 H 13.432660 13.014000 10.621120 9.482156 9.287505 40 H 12.408051 11.373858 9.223632 8.393295 7.924362 41 H 9.942568 8.981501 6.797466 5.919167 5.502523 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892957 3.180770 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083299 3.661890 2.647707 22 C 3.118581 4.179313 4.711227 4.633637 3.880058 23 C 4.785106 5.670369 6.419450 6.697108 6.157759 24 C 4.862177 5.630156 6.080302 6.236519 5.774572 25 C 6.107496 6.701714 6.966289 7.141187 6.828482 26 C 7.155349 7.721685 8.096222 8.395784 8.118489 27 C 8.360342 8.825412 9.067415 9.361569 9.174831 28 C 8.658376 9.038512 9.058607 9.245188 9.130761 29 C 7.822682 8.191425 8.070091 8.127909 8.011530 30 C 6.521228 6.991015 6.966194 7.000455 6.782498 31 C 10.017870 10.326322 10.263088 10.451501 10.406350 32 H 5.664164 6.313777 7.002077 6.630672 5.798997 33 H 5.513583 6.103192 5.986515 4.899281 3.914137 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725545 2.718672 37 H 5.620884 6.455972 7.292204 7.671048 7.171172 38 H 7.190521 7.817498 8.373555 8.754031 8.426576 39 H 9.207518 9.664816 9.977536 10.338973 10.161628 40 H 8.326690 8.617320 8.319328 8.282129 8.232167 41 H 5.995505 6.454652 6.286915 6.171670 5.937264 42 H 4.304575 5.236327 5.258081 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911783 33 H 5.010785 6.458556 8.787049 8.609339 9.786115 34 H 2.952530 3.073435 4.322285 4.697477 6.032276 35 H 4.929629 5.373525 6.847112 6.424929 7.131669 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402382 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207025 7.351372 43 H 3.057996 4.073608 6.035689 6.087511 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643861 12.776485 11.402046 33 H 11.074166 12.194515 12.175146 11.023465 9.775724 34 H 6.937780 8.214770 8.683284 7.987263 6.667066 35 H 8.197043 9.055445 8.979457 8.023043 7.045129 36 H 6.270536 7.329571 7.304650 6.205466 4.916328 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740130 9.747502 8.640720 7.374729 43 H 8.487245 9.693060 9.916902 8.980111 7.666289 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461942 4.166375 0.000000 34 H 10.073598 5.610190 6.085534 0.000000 35 H 10.098287 8.024353 6.979187 4.187780 0.000000 36 H 8.618717 6.901070 4.882454 3.961573 5.184237 37 H 6.628427 9.736953 9.759675 5.032447 7.664706 38 H 4.579120 11.772932 11.295725 6.813331 8.525138 39 H 2.673591 14.052628 13.176767 8.982340 9.940548 40 H 2.673765 13.255373 11.196533 8.610479 8.216770 41 H 4.593569 10.783062 8.885515 6.287948 6.415690 42 H 11.050024 5.198644 2.576485 4.789561 6.248640 43 H 11.272315 4.796761 3.545956 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514083 6.336646 4.950902 4.297926 0.000000 41 H 4.097631 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476807 8.882141 10.717037 8.887244 43 H 3.194339 6.906356 8.550977 10.577588 9.394355 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010040 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975964645 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3398 2653. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001004 0.000000030 -0.000000501 2 9 0.000000637 0.000001932 -0.000000461 3 9 0.000001304 -0.000000122 0.000000665 4 8 -0.000000418 -0.000000051 -0.000000239 5 1 -0.000000418 0.000000075 -0.000000198 6 7 0.000000917 -0.000000111 0.000000408 7 7 0.000000023 -0.000000033 0.000000088 8 7 0.000000364 -0.000000444 0.000000318 9 7 -0.000000325 -0.000000226 0.000000033 10 7 -0.000000634 -0.000000581 -0.000000131 11 6 0.000000347 -0.000000007 0.000000206 12 6 0.000000935 -0.000000476 0.000000670 13 6 0.000000279 -0.000000666 0.000000370 14 6 -0.000000015 -0.000000165 0.000000103 15 6 0.000000581 0.000000317 0.000000097 16 6 0.000000363 0.000000922 -0.000000193 17 6 0.000000687 0.000001286 -0.000000206 18 6 0.000001341 0.000001342 0.000000104 19 6 0.000001554 0.000000701 0.000000413 20 6 0.000001106 0.000000327 0.000000392 21 6 0.000000150 -0.000000214 0.000000140 22 6 -0.000000356 -0.000000134 -0.000000081 23 6 -0.000001138 0.000000104 -0.000000561 24 6 -0.000000727 -0.000000130 -0.000000306 25 6 -0.000000718 -0.000000227 -0.000000255 26 6 -0.000001154 -0.000000112 -0.000000565 27 6 -0.000001193 -0.000000308 -0.000000496 28 6 -0.000000679 -0.000000409 -0.000000177 29 6 -0.000000152 -0.000000436 0.000000012 30 6 -0.000000237 -0.000000460 0.000000018 31 6 -0.000000714 -0.000000412 0.000000074 32 1 0.000000183 0.000000315 -0.000000046 33 1 0.000001245 -0.000000665 0.000000846 34 1 -0.000000104 0.000000937 -0.000000426 35 1 0.000001517 0.000001580 0.000000121 36 1 0.000000375 -0.000000561 0.000000407 37 1 -0.000001570 0.000000180 -0.000000815 38 1 -0.000001558 0.000000043 -0.000000740 39 1 -0.000001532 -0.000000125 -0.000000652 40 1 0.000000155 -0.000000639 0.000000341 41 1 0.000000113 -0.000000496 0.000000261 42 1 0.000000598 -0.000000866 0.000000624 43 1 -0.000000127 -0.000001017 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000026 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 109 Trust test= 0.00D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00043 0.00210 0.00265 0.00357 0.00961 Eigenvalues --- 0.01195 0.01497 0.01519 0.01531 0.01826 Eigenvalues --- 0.01860 0.01936 0.01980 0.02043 0.02107 Eigenvalues --- 0.02128 0.02156 0.02170 0.02182 0.02211 Eigenvalues --- 0.02227 0.02235 0.02243 0.02255 0.02399 Eigenvalues --- 0.02448 0.02537 0.02587 0.02646 0.02826 Eigenvalues --- 0.02945 0.03677 0.04321 0.05286 0.05634 Eigenvalues --- 0.05716 0.05867 0.06492 0.06738 0.07473 Eigenvalues --- 0.08014 0.08158 0.09114 0.10345 0.12469 Eigenvalues --- 0.12981 0.14120 0.15781 0.15870 0.15929 Eigenvalues --- 0.15990 0.16002 0.16008 0.16019 0.16105 Eigenvalues --- 0.16793 0.17623 0.19927 0.20653 0.21130 Eigenvalues --- 0.21978 0.22732 0.22837 0.23030 0.23760 Eigenvalues --- 0.24088 0.24329 0.24389 0.24616 0.25008 Eigenvalues --- 0.25230 0.25750 0.25946 0.27022 0.28552 Eigenvalues --- 0.28962 0.30002 0.30623 0.31773 0.32309 Eigenvalues --- 0.33266 0.33763 0.34364 0.35015 0.35067 Eigenvalues --- 0.35253 0.35359 0.35391 0.35466 0.35479 Eigenvalues --- 0.35538 0.35631 0.35742 0.35861 0.35929 Eigenvalues --- 0.36079 0.36255 0.36606 0.40715 0.42233 Eigenvalues --- 0.42509 0.42784 0.42955 0.46060 0.46307 Eigenvalues --- 0.46854 0.47608 0.48411 0.49075 0.50000 Eigenvalues --- 0.51035 0.51439 0.52344 0.52893 0.53344 Eigenvalues --- 0.54751 0.56382 0.56692 0.59271 0.60628 Eigenvalues --- 0.65024 0.67674 1.33331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-8.82417787D-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: 1.01205 -0.01205 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11364 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00001 -0.00001 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00001 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00001 0.00001 -0.87104 D21 -3.02769 0.00000 -0.00000 0.00001 0.00001 -3.02768 D22 1.18539 0.00000 -0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 -0.00000 0.00002 0.00002 2.25190 D24 0.09526 0.00000 -0.00000 0.00002 0.00002 0.09527 D25 -1.97485 0.00000 -0.00000 0.00002 0.00002 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 -0.00000 -0.00000 0.00001 0.00001 0.03128 D54 3.04261 -0.00000 -0.00000 0.00000 0.00000 3.04262 D55 -2.52025 0.00000 -0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 -0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 -0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 -0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 -0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 -0.00000 0.00001 0.00001 3.02310 D77 1.24749 0.00000 -0.00000 0.00001 0.00001 1.24750 D78 -1.92118 0.00000 -0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 -0.00000 0.00001 0.00001 -2.68798 D80 0.42652 0.00000 -0.00000 0.00001 0.00001 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D87 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D88 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.134804D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732459 5.276434 7.318770 2 9 0 -1.124403 7.878697 3.771769 3 9 0 3.833930 9.718399 3.960064 4 8 0 3.139079 5.677522 4.877583 5 1 0 3.376416 5.429724 3.957978 6 7 0 5.319156 7.406064 0.969662 7 7 0 4.495494 6.001710 2.519267 8 7 0 4.997230 7.113000 3.110245 9 7 0 2.016842 7.547587 8.471756 10 7 0 -0.447694 9.373961 15.437940 11 6 0 4.708880 6.227696 1.237360 12 6 0 5.478515 7.936205 2.169394 13 6 0 4.933970 7.260246 4.555037 14 6 0 3.530278 6.987453 5.059166 15 6 0 2.380733 8.044583 4.920326 16 6 0 1.044457 7.520393 4.566186 17 6 0 0.090679 8.348028 4.105448 18 6 0 0.283307 9.778585 4.194134 19 6 0 1.558795 10.217519 4.182704 20 6 0 2.589540 9.395962 4.384071 21 6 0 3.039328 7.615319 6.291258 22 6 0 2.290205 6.928046 7.363106 23 6 0 1.089571 5.482288 8.895309 24 6 0 1.332996 6.743727 9.357240 25 6 0 0.942552 7.293529 10.668601 26 6 0 0.246924 6.522303 11.606540 27 6 0 -0.112768 7.051942 12.832771 28 6 0 0.221306 8.374065 13.142944 29 6 0 0.915964 9.154767 12.215127 30 6 0 1.270529 8.614378 10.991000 31 6 0 -0.148944 8.927360 14.412684 32 1 0 4.414248 5.518376 0.477276 33 1 0 5.925167 8.892204 2.399017 34 1 0 0.837595 6.466768 4.694188 35 1 0 -0.579345 10.398787 4.431501 36 1 0 3.646331 8.420485 6.691197 37 1 0 0.579848 4.667487 9.386912 38 1 0 -0.019787 5.495989 11.383270 39 1 0 -0.651447 6.446401 13.552206 40 1 0 1.174712 10.179392 12.455805 41 1 0 1.808547 9.212738 10.266883 42 1 0 5.278487 8.256959 4.810767 43 1 0 5.595319 6.522917 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952154 5.291977 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313011 0.981533 0.000000 6 N 7.596768 7.042346 4.061440 4.797129 4.075560 7 N 5.585304 6.055996 4.040710 2.739821 1.910339 8 N 5.634127 6.204700 2.977174 2.938845 2.485782 9 N 2.562885 5.662768 5.326312 4.204121 5.167976 10 N 9.352203 11.781057 12.255308 11.749456 12.726757 11 C 6.837216 6.570862 4.512612 4.002273 3.132727 12 C 6.900970 6.794810 3.014528 4.231891 3.728311 13 C 4.671552 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617377 2.337399 3.602746 2.807238 3.190431 17 C 4.738731 1.344633 3.988857 4.125596 4.397081 18 C 5.668576 2.402002 3.558839 5.043933 5.341881 19 C 5.854860 3.583086 2.339856 4.857131 5.126132 20 C 5.130064 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238642 2.400725 3.214755 22 C 1.743808 5.045888 4.663674 2.908990 3.875529 23 C 1.714979 6.074136 7.059234 4.514500 5.441476 24 C 2.543202 6.206808 6.650779 4.946317 5.920659 25 C 3.989234 7.223643 7.697047 6.400945 7.377664 26 C 4.705738 8.068704 9.030517 7.372725 8.335943 27 C 6.079597 9.154709 10.070320 8.703364 9.673053 28 C 6.767562 9.480255 9.959095 9.170656 10.148274 29 C 6.299400 8.779622 8.773726 8.418612 9.386708 30 C 4.984026 7.641611 7.564651 7.034946 8.002511 31 C 8.197106 10.736866 11.213665 10.596729 11.574217 32 H 7.352317 6.863050 5.486964 4.584113 3.633214 33 H 7.406522 7.253143 2.737287 4.923389 4.573321 34 H 3.017633 2.587245 4.482194 2.439953 2.839555 35 H 6.318169 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029663 3.327213 4.060541 37 H 2.444696 6.689258 8.096384 5.282412 6.154276 38 H 4.431560 8.051858 9.369304 7.234317 8.165387 39 H 6.775511 9.896065 11.083039 9.497807 10.454976 40 H 7.123146 9.273167 8.914122 9.030782 9.980978 41 H 4.918500 7.250405 6.643330 6.581232 7.521415 42 H 5.267629 6.497662 2.224017 3.351869 3.512604 43 H 4.666440 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149584 0.000000 10 N 15.699052 14.237250 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200970 14.602788 13 C 3.608953 2.433214 1.453653 4.892125 12.323460 14 C 4.483230 2.890400 2.442540 3.774918 11.368317 15 C 4.964855 3.796133 3.315162 3.604452 10.972121 16 C 5.587586 4.290214 4.232039 4.024891 11.129117 17 C 6.169070 5.236753 5.156547 4.838952 11.391565 18 C 6.433184 5.900211 5.522792 5.126456 11.274806 19 C 5.689308 5.400395 4.755107 5.072900 11.463766 20 C 4.802987 4.316376 3.554085 4.522570 11.463563 21 C 5.793167 4.353397 3.768893 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251754 1.377650 6.860313 25 C 10.641275 8.983531 8.579147 2.458612 5.385868 26 C 11.817434 10.044894 9.751993 3.743086 4.826393 27 C 13.052377 11.344930 10.983776 4.878459 3.505831 28 C 13.233060 11.694411 11.182790 5.072181 2.591208 29 C 12.202727 10.805763 10.184520 4.219928 3.506298 30 C 10.875597 9.433806 8.845832 2.835775 4.827477 31 C 14.592096 13.098992 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345826 14.520984 34 H 5.902436 4.280979 4.497672 4.102294 11.204104 35 H 7.465456 6.981756 6.606081 5.585087 11.054831 36 H 6.046764 4.896585 4.044461 2.566627 9.704415 37 H 10.040465 8.017292 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809594 4.102905 5.626911 39 H 13.960281 12.182548 11.890604 5.843231 3.488283 40 H 12.521951 11.278981 10.552436 4.848529 3.489133 41 H 10.100829 8.806584 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123268 43 H 4.151317 2.778064 2.083235 5.078775 12.379500 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144349 2.695856 1.567882 0.000000 16 C 5.116654 5.057508 3.898219 2.589665 1.478453 17 C 5.835196 5.739920 4.984262 3.819894 2.449583 18 C 6.398205 5.872319 5.301033 4.368240 2.816614 19 C 5.875097 4.962058 4.502877 3.884361 2.437482 20 C 4.942803 3.921972 3.175982 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808821 8.382868 6.024530 4.833312 4.740906 25 C 10.211245 9.655285 7.301246 6.185125 5.972865 26 C 11.292286 10.882481 8.499215 7.339270 7.181638 27 C 12.584960 12.072779 9.697104 8.585155 8.355218 28 C 12.903028 12.175745 9.859104 8.844177 8.507827 29 C 11.977701 11.100384 8.854974 7.920838 7.522778 30 C 10.613764 9.797336 7.528352 6.552863 6.197604 31 C 14.299503 13.511063 11.215546 10.236612 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054622 4.431532 34 H 5.195542 5.483791 4.174836 2.766743 2.218538 35 H 7.454251 6.919473 6.345261 5.377748 3.813567 36 H 5.973413 4.902870 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728583 5.882036 38 H 11.217627 11.003703 8.618414 7.404169 7.350338 39 H 13.432660 13.014006 10.621124 9.482157 9.287499 40 H 12.408052 11.373868 9.223642 8.393298 7.924352 41 H 9.942569 8.981510 6.797475 5.919169 5.502513 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711220 4.633632 3.880059 23 C 4.785103 5.670364 6.419445 6.697106 6.157761 24 C 4.862167 5.630139 6.080286 6.236509 5.774571 25 C 6.107480 6.701689 6.966264 7.141172 6.828478 26 C 7.155335 7.721662 8.096200 8.395771 8.118486 27 C 8.360325 8.825384 9.067387 9.361552 9.174826 28 C 8.658354 9.038478 9.058571 9.245166 9.130753 29 C 7.822659 8.191387 8.070052 8.127884 8.011521 30 C 6.521207 6.990981 6.966159 7.000432 6.782490 31 C 10.017847 10.326285 10.263049 10.451477 10.406342 32 H 5.664164 6.313780 7.002078 6.630667 5.798990 33 H 5.513604 6.103220 5.986544 4.899307 3.914157 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718674 37 H 5.620883 6.455969 7.292202 7.671047 7.171175 38 H 7.190511 7.817482 8.373540 8.754023 8.426574 39 H 9.207502 9.664790 9.977511 10.338958 10.161624 40 H 8.326664 8.617279 8.319283 8.282100 8.232156 41 H 5.995482 6.454617 6.286876 6.171644 5.937254 42 H 4.304575 5.236328 5.258081 4.251396 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478891 10.911780 33 H 5.010793 6.458564 8.787055 8.609348 9.786125 34 H 2.952529 3.073431 4.322281 4.697466 6.032260 35 H 4.929623 5.373515 6.847104 6.424906 7.131635 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894673 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351377 43 H 3.057995 4.073608 6.035687 6.087515 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643858 12.776482 11.402043 33 H 11.074175 12.194526 12.175158 11.023479 9.775736 34 H 6.937765 8.214753 8.683264 7.987241 6.667046 35 H 8.197013 9.055408 8.979409 8.022990 7.045082 36 H 6.270539 7.329575 7.304655 6.205472 4.916334 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631812 9.740135 9.747511 8.640730 7.374737 43 H 8.487251 9.693069 9.916915 8.980126 7.666302 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073576 5.610190 6.085552 0.000000 35 H 10.098235 8.024356 6.979217 4.187780 0.000000 36 H 8.618723 6.901069 4.882461 3.961572 5.184230 37 H 6.628426 9.736953 9.759680 5.032445 7.664700 38 H 4.579120 11.772929 11.295732 6.813320 8.525117 39 H 2.673591 14.052626 13.176776 8.982324 9.940513 40 H 2.673766 13.255370 11.196548 8.610455 8.216709 41 H 4.593569 10.783060 8.885528 6.287927 6.415639 42 H 11.050034 5.198643 2.576485 4.789561 6.248638 43 H 11.272330 4.796765 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333147 4.693644 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097639 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882142 10.717042 8.887257 43 H 3.194338 6.906353 8.550979 10.577595 9.394373 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010055 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979488127 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000012 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2030 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2999 2912. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001014 0.000000191 -0.000000516 2 9 0.000000523 0.000001867 -0.000000513 3 9 0.000001412 -0.000000071 0.000000683 4 8 -0.000000444 -0.000000039 -0.000000228 5 1 -0.000000404 0.000000063 -0.000000207 6 7 0.000000822 -0.000000145 0.000000474 7 7 0.000000128 -0.000000222 0.000000062 8 7 0.000000434 -0.000000347 0.000000402 9 7 -0.000000157 -0.000000260 -0.000000164 10 7 -0.000000603 -0.000000603 -0.000000142 11 6 0.000000389 0.000000072 0.000000134 12 6 0.000000855 -0.000000441 0.000000535 13 6 0.000000211 -0.000000702 0.000000390 14 6 0.000000093 -0.000000082 0.000000145 15 6 0.000000322 0.000000118 0.000000076 16 6 0.000000339 0.000000960 -0.000000171 17 6 0.000000984 0.000001435 -0.000000133 18 6 0.000001223 0.000001132 0.000000131 19 6 0.000001421 0.000000979 0.000000321 20 6 0.000001183 0.000000176 0.000000516 21 6 0.000000065 -0.000000301 0.000000248 22 6 -0.000000309 -0.000000135 -0.000000162 23 6 -0.000001185 0.000000002 -0.000000643 24 6 -0.000000759 -0.000000107 -0.000000212 25 6 -0.000000722 -0.000000175 -0.000000238 26 6 -0.000001210 -0.000000120 -0.000000500 27 6 -0.000001164 -0.000000125 -0.000000418 28 6 -0.000000666 -0.000000449 -0.000000215 29 6 -0.000000230 -0.000000507 0.000000165 30 6 -0.000000239 -0.000000434 0.000000058 31 6 -0.000000688 -0.000000446 -0.000000049 32 1 0.000000217 0.000000310 -0.000000015 33 1 0.000001222 -0.000000649 0.000000863 34 1 -0.000000087 0.000001015 -0.000000435 35 1 0.000001566 0.000001578 0.000000063 36 1 0.000000360 -0.000000546 0.000000366 37 1 -0.000001592 0.000000145 -0.000000794 38 1 -0.000001574 0.000000028 -0.000000752 39 1 -0.000001522 -0.000000116 -0.000000676 40 1 0.000000172 -0.000000671 0.000000339 41 1 0.000000133 -0.000000486 0.000000238 42 1 0.000000602 -0.000000852 0.000000626 43 1 -0.000000108 -0.000001045 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001867 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 0.000000179 RMS 0.000000055 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 110 DE= -2.73D-11 DEPred=-4.13D-12 R= 6.60D+00 Trust test= 6.60D+00 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00042 0.00210 0.00270 0.00358 0.00940 Eigenvalues --- 0.01196 0.01498 0.01530 0.01540 0.01826 Eigenvalues --- 0.01860 0.01940 0.01977 0.02047 0.02107 Eigenvalues --- 0.02128 0.02151 0.02170 0.02181 0.02211 Eigenvalues --- 0.02228 0.02235 0.02243 0.02253 0.02400 Eigenvalues --- 0.02458 0.02539 0.02588 0.02648 0.02870 Eigenvalues --- 0.02951 0.03689 0.04197 0.05294 0.05639 Eigenvalues --- 0.05734 0.05869 0.06485 0.06720 0.07513 Eigenvalues --- 0.07979 0.08163 0.09144 0.10421 0.12547 Eigenvalues --- 0.13013 0.14273 0.15803 0.15898 0.15931 Eigenvalues --- 0.15988 0.16002 0.16009 0.16021 0.16109 Eigenvalues --- 0.16831 0.17667 0.19929 0.20678 0.21152 Eigenvalues --- 0.22017 0.22637 0.22891 0.23058 0.23967 Eigenvalues --- 0.24251 0.24330 0.24377 0.24627 0.25011 Eigenvalues --- 0.25231 0.25776 0.25982 0.27266 0.28568 Eigenvalues --- 0.29226 0.30048 0.30848 0.31843 0.32439 Eigenvalues --- 0.33275 0.33782 0.34409 0.35029 0.35065 Eigenvalues --- 0.35267 0.35363 0.35393 0.35472 0.35484 Eigenvalues --- 0.35531 0.35653 0.35746 0.35866 0.35940 Eigenvalues --- 0.36083 0.36257 0.36669 0.40730 0.42445 Eigenvalues --- 0.42587 0.42804 0.43811 0.46056 0.46414 Eigenvalues --- 0.46867 0.47852 0.48417 0.49294 0.50001 Eigenvalues --- 0.51114 0.51622 0.52318 0.52973 0.53521 Eigenvalues --- 0.54701 0.56366 0.56771 0.59284 0.60648 Eigenvalues --- 0.65031 0.67663 1.33030 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.04077964D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09597 0.90403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00001 -0.00001 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00001 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00001 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00001 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00001 0.00001 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00001 0.00001 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00001 0.00001 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00001 0.00001 -0.00000 0.09527 D25 -1.97483 -0.00000 -0.00001 0.00001 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00001 0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00001 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00001 0.00001 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00001 0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00001 0.00001 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00001 0.00001 -0.00000 3.02310 D77 1.24750 -0.00000 -0.00001 0.00001 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00001 0.00001 -0.00000 -1.92117 D79 -2.68798 -0.00000 -0.00001 0.00001 -0.00001 -2.68798 D80 0.42653 -0.00000 -0.00001 0.00001 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D86 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 D87 -0.00066 -0.00000 -0.00000 -0.00001 -0.00001 -0.00067 D88 3.14092 -0.00000 -0.00000 -0.00001 -0.00001 3.14091 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.613994D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276437 7.318769 2 9 0 -1.124403 7.878686 3.771757 3 9 0 3.833926 9.718402 3.960067 4 8 0 3.139081 5.677523 4.877586 5 1 0 3.376419 5.429724 3.957980 6 7 0 5.319159 7.406067 0.969665 7 7 0 4.495499 6.001712 2.519270 8 7 0 4.997231 7.113003 3.110247 9 7 0 2.016840 7.547588 8.471756 10 7 0 -0.447682 9.373958 15.437946 11 6 0 4.708885 6.227697 1.237363 12 6 0 5.478515 7.936209 2.169396 13 6 0 4.933969 7.260250 4.555039 14 6 0 3.530278 6.987455 5.059167 15 6 0 2.380730 8.044582 4.920324 16 6 0 1.044456 7.520388 4.566181 17 6 0 0.090677 8.348021 4.105439 18 6 0 0.283302 9.778578 4.194124 19 6 0 1.558788 10.217515 4.182697 20 6 0 2.589535 9.395961 4.384069 21 6 0 3.039323 7.615321 6.291257 22 6 0 2.290201 6.928048 7.363105 23 6 0 1.089567 5.482290 8.895308 24 6 0 1.332993 6.743728 9.357240 25 6 0 0.942552 7.293530 10.668602 26 6 0 0.246913 6.522308 11.606536 27 6 0 -0.112775 7.051946 12.832769 28 6 0 0.221312 8.374064 13.142948 29 6 0 0.915980 9.154763 12.215135 30 6 0 1.270542 8.614374 10.991007 31 6 0 -0.148935 8.927358 14.412689 32 1 0 4.414256 5.518376 0.477279 33 1 0 5.925164 8.892209 2.399019 34 1 0 0.837596 6.466763 4.694183 35 1 0 -0.579352 10.398778 4.431488 36 1 0 3.646324 8.420490 6.691196 37 1 0 0.579844 4.667489 9.386911 38 1 0 -0.019809 5.495998 11.383261 39 1 0 -0.651463 6.446408 13.552200 40 1 0 1.174739 10.179384 12.455818 41 1 0 1.808568 9.212731 10.266893 42 1 0 5.278484 8.256963 4.810770 43 1 0 5.595319 6.522922 5.016544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127328 4.313012 0.981533 0.000000 6 N 7.596769 7.042341 4.061442 4.797129 4.075561 7 N 5.585305 6.055993 4.040713 2.739821 1.910340 8 N 5.634128 6.204697 2.977176 2.938845 2.485782 9 N 2.562885 5.662775 5.326309 4.204120 5.167976 10 N 9.352203 11.781076 12.255305 11.749456 12.726757 11 C 6.837217 6.570857 4.512614 4.002274 3.132728 12 C 6.900971 6.794806 3.014529 4.231891 3.728312 13 C 4.671554 6.140021 2.758006 2.414681 2.476544 14 C 3.356420 4.910984 2.959441 1.379105 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958882 16 C 3.617375 2.337399 3.602746 2.807237 3.190429 17 C 4.738729 1.344633 3.988858 4.125595 4.397079 18 C 5.668573 2.402002 3.558839 5.043932 5.341879 19 C 5.854858 3.583086 2.339856 4.857132 5.126131 20 C 5.130062 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663671 2.908989 3.875529 23 C 1.714979 6.074138 7.059232 4.514501 5.441476 24 C 2.543202 6.206815 6.650776 4.946317 5.920659 25 C 3.989234 7.223654 7.697044 6.400945 7.377664 26 C 4.705738 8.068707 9.030513 7.372725 8.335944 27 C 6.079597 9.154716 10.070316 8.703364 9.673053 28 C 6.767562 9.480272 9.959092 9.170655 10.148274 29 C 6.299400 8.779645 8.773725 8.418611 9.386708 30 C 4.984026 7.641633 7.564650 7.034945 8.002510 31 C 8.197106 10.736884 11.213662 10.596729 11.574217 32 H 7.352318 6.863045 5.486968 4.584114 3.633214 33 H 7.406522 7.253139 2.737287 4.923389 4.573321 34 H 3.017631 2.587245 4.482195 2.439952 2.839553 35 H 6.318166 2.661426 4.490231 6.026276 6.368975 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282412 6.154277 38 H 4.431560 8.051852 9.369300 7.234318 8.165387 39 H 6.775511 9.896067 11.083035 9.497807 10.454976 40 H 7.123146 9.273197 8.914122 9.030781 9.980977 41 H 4.918500 7.250433 6.643329 6.581230 7.521414 42 H 5.267631 6.497661 2.224016 3.351869 3.512604 43 H 4.666444 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699051 14.237249 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602785 13 C 3.608953 2.433214 1.453653 4.892123 12.323457 14 C 4.483230 2.890401 2.442540 3.774918 11.368316 15 C 4.964853 3.796133 3.315161 3.604454 10.972125 16 C 5.587583 4.290212 4.232037 4.024896 11.129127 17 C 6.169066 5.236750 5.156544 4.838959 11.391580 18 C 6.433180 5.900209 5.522790 5.126462 11.274821 19 C 5.689306 5.400394 4.755106 5.072904 11.463775 20 C 4.802986 4.316376 3.554085 4.522571 11.463567 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983531 8.579146 2.458612 5.385868 26 C 11.817433 10.044895 9.751993 3.743085 4.826393 27 C 13.052377 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694411 11.182788 5.072181 2.591208 29 C 12.202726 10.805762 10.184517 4.219928 3.506298 30 C 10.875596 9.433805 8.845829 2.835775 4.827477 31 C 14.592096 13.098991 12.550701 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345824 14.520980 34 H 5.902434 4.280978 4.497670 4.102299 11.204114 35 H 7.465452 6.981754 6.606079 5.585094 11.054851 36 H 6.046763 4.896585 4.044461 2.566626 9.704412 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960627 9.809595 4.102905 5.626911 39 H 13.960281 12.182549 11.890604 5.843231 3.488282 40 H 12.521949 11.278979 10.552432 4.848529 3.489133 41 H 10.100828 8.806582 8.111350 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123264 43 H 4.151317 2.778064 2.083235 5.078774 12.379495 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720760 4.144348 2.695856 1.567882 0.000000 16 C 5.116651 5.057506 3.898219 2.589665 1.478453 17 C 5.835193 5.739917 4.984261 3.819894 2.449582 18 C 6.398201 5.872316 5.301032 4.368240 2.816614 19 C 5.875096 4.962056 4.502877 3.884361 2.437482 20 C 4.942803 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594265 1.467412 1.580339 22 C 6.623084 6.177083 3.871060 2.617146 2.687383 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024530 4.833312 4.740907 25 C 10.211245 9.655283 7.301244 6.185125 5.972867 26 C 11.292287 10.882481 8.499215 7.339271 7.181638 27 C 12.584960 12.072778 9.697104 8.585155 8.355219 28 C 12.903028 12.175743 9.859102 8.844176 8.507831 29 C 11.977701 11.100382 8.854969 7.920837 7.522783 30 C 10.613764 9.797334 7.528348 6.552862 6.197610 31 C 14.299503 13.511061 11.215543 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079889 2.879962 4.054621 4.431530 34 H 5.195539 5.483789 4.174835 2.766743 2.218538 35 H 7.454248 6.919470 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268137 9.315258 7.001985 5.728584 5.882036 38 H 11.217628 11.003704 8.618417 7.404170 7.350335 39 H 13.432660 13.014006 10.621125 9.482157 9.287499 40 H 12.408052 11.373865 9.223636 8.393296 7.924359 41 H 9.942568 8.981507 6.797469 5.919168 5.502521 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118579 4.179309 4.711222 4.633633 3.880059 23 C 4.785104 5.670365 6.419446 6.697106 6.157760 24 C 4.862171 5.630144 6.080291 6.236512 5.774571 25 C 6.107486 6.701698 6.966272 7.141177 6.828479 26 C 7.155336 7.721664 8.096201 8.395771 8.118485 27 C 8.360329 8.825389 9.067391 9.361554 9.174825 28 C 8.658363 9.038490 9.058584 9.245174 9.130756 29 C 7.822671 8.191406 8.070071 8.127897 8.011527 30 C 6.521219 6.990999 6.966177 7.000445 6.782496 31 C 10.017857 10.326299 10.263063 10.451486 10.406345 32 H 5.664162 6.313776 7.002075 6.630666 5.798990 33 H 5.513601 6.103216 5.986540 4.899304 3.914155 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725543 2.718673 37 H 5.620884 6.455970 7.292202 7.671047 7.171174 38 H 7.190507 7.817477 8.373534 8.754018 8.426570 39 H 9.207503 9.664792 9.977511 10.338958 10.161622 40 H 8.326680 8.617303 8.319308 8.282118 8.232165 41 H 5.995499 6.454641 6.286902 6.171663 5.937264 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478892 10.911781 33 H 5.010792 6.458563 8.787054 8.609347 9.786123 34 H 2.952530 3.073433 4.322283 4.697471 6.032267 35 H 4.929624 5.373518 6.847105 6.424912 7.131645 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207027 7.351375 43 H 3.057996 4.073608 6.035688 6.087514 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247792 13.643859 12.776483 11.402044 33 H 11.074174 12.194524 12.175155 11.023475 9.775733 34 H 6.937768 8.214757 8.683273 7.987253 6.667058 35 H 8.197015 9.055413 8.979425 8.023015 7.045105 36 H 6.270539 7.329574 7.304653 6.205469 4.916330 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631812 9.740135 9.747507 8.640724 7.374732 43 H 8.487252 9.693069 9.916911 8.980118 7.666295 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073585 5.610188 6.085549 0.000000 35 H 10.098253 8.024352 6.979213 4.187780 0.000000 36 H 8.618721 6.901069 4.882460 3.961573 5.184231 37 H 6.628427 9.736954 9.759679 5.032447 7.664701 38 H 4.579120 11.772930 11.295732 6.813318 8.525110 39 H 2.673591 14.052626 13.176775 8.982326 9.940514 40 H 2.673766 13.255371 11.196542 8.610470 8.216742 41 H 4.593569 10.783061 8.885524 6.287942 6.415670 42 H 11.050030 5.198643 2.576485 4.789561 6.248638 43 H 11.272325 4.796764 3.545949 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514085 6.336645 4.950902 4.297927 0.000000 41 H 4.097633 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476805 8.882144 10.717042 8.887249 43 H 3.194339 6.906355 8.550984 10.577597 9.394362 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010044 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978156211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000004 -0.000004 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3111 481. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1162 218. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000996 0.000000062 -0.000000502 2 9 0.000000640 0.000001943 -0.000000456 3 9 0.000001363 -0.000000121 0.000000636 4 8 -0.000000463 0.000000011 -0.000000213 5 1 -0.000000388 0.000000075 -0.000000217 6 7 0.000000876 -0.000000128 0.000000455 7 7 0.000000056 -0.000000094 0.000000086 8 7 0.000000451 -0.000000459 0.000000354 9 7 -0.000000289 -0.000000244 -0.000000000 10 7 -0.000000679 -0.000000504 0.000000018 11 6 0.000000345 0.000000040 0.000000170 12 6 0.000000870 -0.000000423 0.000000602 13 6 0.000000255 -0.000000664 0.000000343 14 6 0.000000083 -0.000000265 0.000000084 15 6 0.000000527 0.000000281 0.000000152 16 6 0.000000313 0.000000890 -0.000000201 17 6 0.000000731 0.000001341 -0.000000188 18 6 0.000001344 0.000001330 0.000000132 19 6 0.000001448 0.000000750 0.000000418 20 6 0.000001115 0.000000316 0.000000408 21 6 0.000000123 -0.000000200 0.000000089 22 6 -0.000000371 -0.000000132 -0.000000077 23 6 -0.000001177 0.000000059 -0.000000570 24 6 -0.000000705 -0.000000113 -0.000000318 25 6 -0.000000717 -0.000000229 -0.000000254 26 6 -0.000001158 -0.000000123 -0.000000496 27 6 -0.000001146 -0.000000218 -0.000000443 28 6 -0.000000673 -0.000000382 -0.000000182 29 6 -0.000000250 -0.000000489 0.000000085 30 6 -0.000000260 -0.000000406 0.000000051 31 6 -0.000000631 -0.000000562 -0.000000225 32 1 0.000000189 0.000000311 -0.000000028 33 1 0.000001264 -0.000000668 0.000000852 34 1 -0.000000094 0.000000949 -0.000000424 35 1 0.000001533 0.000001561 0.000000086 36 1 0.000000380 -0.000000555 0.000000410 37 1 -0.000001569 0.000000175 -0.000000810 38 1 -0.000001529 0.000000028 -0.000000725 39 1 -0.000001496 -0.000000129 -0.000000655 40 1 0.000000128 -0.000000642 0.000000321 41 1 0.000000091 -0.000000485 0.000000245 42 1 0.000000607 -0.000000862 0.000000628 43 1 -0.000000140 -0.000001026 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000040 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 111 DE= 5.37D-11 DEPred=-7.61D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00210 0.00215 0.00342 0.00917 Eigenvalues --- 0.01154 0.01465 0.01526 0.01543 0.01825 Eigenvalues --- 0.01860 0.01937 0.01980 0.02049 0.02107 Eigenvalues --- 0.02127 0.02160 0.02170 0.02181 0.02211 Eigenvalues --- 0.02228 0.02235 0.02242 0.02253 0.02384 Eigenvalues --- 0.02454 0.02536 0.02586 0.02644 0.02838 Eigenvalues --- 0.02969 0.03699 0.04422 0.05290 0.05641 Eigenvalues --- 0.05739 0.05846 0.06511 0.06712 0.07480 Eigenvalues --- 0.07958 0.08169 0.09141 0.10403 0.12560 Eigenvalues --- 0.12974 0.14267 0.15732 0.15885 0.15928 Eigenvalues --- 0.15994 0.16002 0.16013 0.16023 0.16110 Eigenvalues --- 0.16829 0.17671 0.19898 0.20656 0.21139 Eigenvalues --- 0.21997 0.22542 0.22858 0.23054 0.23942 Eigenvalues --- 0.24313 0.24323 0.24390 0.24613 0.25010 Eigenvalues --- 0.25233 0.25769 0.25983 0.27196 0.28567 Eigenvalues --- 0.29329 0.30001 0.30841 0.31848 0.32302 Eigenvalues --- 0.33238 0.33788 0.34427 0.35026 0.35070 Eigenvalues --- 0.35276 0.35361 0.35391 0.35473 0.35486 Eigenvalues --- 0.35492 0.35647 0.35746 0.35868 0.35930 Eigenvalues --- 0.36069 0.36257 0.36626 0.40729 0.42367 Eigenvalues --- 0.42627 0.42798 0.43521 0.46057 0.46462 Eigenvalues --- 0.46882 0.47939 0.48421 0.49299 0.49997 Eigenvalues --- 0.51151 0.51728 0.52174 0.52989 0.53312 Eigenvalues --- 0.54748 0.56372 0.56575 0.59269 0.60595 Eigenvalues --- 0.65038 0.67545 1.33480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.27095753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32984 0.67016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00001 0.00001 -0.81322 D6 1.73369 0.00000 0.00000 0.00001 0.00001 1.73370 D7 2.95469 -0.00000 0.00000 0.00001 0.00001 2.95470 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87105 0.00000 0.00000 -0.00002 -0.00001 -0.87106 D21 -3.02768 0.00000 0.00000 -0.00002 -0.00002 -3.02769 D22 1.18540 0.00000 0.00000 -0.00002 -0.00002 1.18539 D23 2.25190 0.00000 0.00000 -0.00002 -0.00002 2.25188 D24 0.09527 0.00000 0.00000 -0.00002 -0.00002 0.09525 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00002 -1.97486 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00001 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10047 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00001 0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00001 0.00001 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04261 0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49109 0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 0.00000 -0.00000 0.00001 0.00001 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09142 0.00000 0.00000 -0.00002 -0.00002 -0.09144 D76 3.02310 0.00000 0.00000 -0.00002 -0.00002 3.02308 D77 1.24750 0.00000 0.00000 -0.00002 -0.00002 1.24748 D78 -1.92117 0.00000 0.00000 -0.00002 -0.00002 -1.92119 D79 -2.68798 0.00000 0.00000 -0.00002 -0.00002 -2.68800 D80 0.42653 0.00000 0.00000 -0.00002 -0.00002 0.42651 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D86 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 D87 -0.00067 0.00000 0.00001 0.00001 0.00002 -0.00065 D88 3.14091 0.00000 0.00001 0.00001 0.00002 3.14093 D89 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.489946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732416 5.276449 7.318757 2 9 0 -1.124395 7.878682 3.771711 3 9 0 3.833930 9.718408 3.960086 4 8 0 3.139076 5.677525 4.877588 5 1 0 3.376426 5.429722 3.957987 6 7 0 5.319157 7.406068 0.969676 7 7 0 4.495523 6.001701 2.519284 8 7 0 4.997236 7.113002 3.110259 9 7 0 2.016832 7.547589 8.471757 10 7 0 -0.447642 9.373946 15.437967 11 6 0 4.708904 6.227688 1.237377 12 6 0 5.478505 7.936215 2.169406 13 6 0 4.933967 7.260252 4.555050 14 6 0 3.530272 6.987458 5.059170 15 6 0 2.380724 8.044584 4.920318 16 6 0 1.044454 7.520389 4.566163 17 6 0 0.090681 8.348019 4.105406 18 6 0 0.283302 9.778577 4.194089 19 6 0 1.558788 10.217518 4.182678 20 6 0 2.589533 9.395964 4.384066 21 6 0 3.039309 7.615325 6.291256 22 6 0 2.290183 6.928053 7.363102 23 6 0 1.089536 5.482300 8.895299 24 6 0 1.332979 6.743732 9.357238 25 6 0 0.942549 7.293530 10.668605 26 6 0 0.246923 6.522305 11.606546 27 6 0 -0.112755 7.051939 12.832783 28 6 0 0.221331 8.374058 13.142960 29 6 0 0.915986 9.154760 12.215142 30 6 0 1.270537 8.614375 10.991008 31 6 0 -0.148904 8.927348 14.412706 32 1 0 4.414287 5.518360 0.477294 33 1 0 5.925137 8.892223 2.399027 34 1 0 0.837594 6.466764 4.694165 35 1 0 -0.579357 10.398776 4.431437 36 1 0 3.646306 8.420495 6.691197 37 1 0 0.579804 4.667502 9.386898 38 1 0 -0.019796 5.495992 11.383272 39 1 0 -0.651432 6.446398 13.552219 40 1 0 1.174744 10.179382 12.455823 41 1 0 1.808554 9.212735 10.266890 42 1 0 5.278481 8.256965 4.810781 43 1 0 5.595314 6.522924 5.016559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245429 0.000000 3 F 5.952145 5.291981 0.000000 4 O 2.845850 4.923946 4.201591 0.000000 5 H 3.744467 5.127328 4.313020 0.981533 0.000000 6 N 7.596763 7.042310 4.061449 4.797123 4.075555 7 N 5.585310 6.055997 4.040733 2.739824 1.910341 8 N 5.634131 6.204688 2.977185 2.938844 2.485780 9 N 2.562885 5.662805 5.326300 4.204119 5.167976 10 N 9.352203 11.781143 12.255296 11.749454 12.726757 11 C 6.837216 6.570845 4.512633 4.002271 3.132725 12 C 6.900967 6.794776 3.014527 4.231885 3.728306 13 C 4.671560 6.140018 2.758005 2.414681 2.476542 14 C 3.356423 4.910983 2.959440 1.379104 1.913848 15 C 3.719595 3.692245 2.415686 2.485939 2.958886 16 C 3.617366 2.337399 3.602748 2.807236 3.190432 17 C 4.738720 1.344633 3.988859 4.125593 4.397080 18 C 5.668566 2.402002 3.558839 5.043931 5.341881 19 C 5.854852 3.583087 2.339856 4.857133 5.126137 20 C 5.130055 4.058372 1.353608 3.791088 4.065934 21 C 2.869507 4.873797 3.238632 2.400724 3.214755 22 C 1.743808 5.045901 4.663663 2.908989 3.875529 23 C 1.714979 6.074149 7.059224 4.514502 5.441478 24 C 2.543202 6.206844 6.650768 4.946317 5.920660 25 C 3.989234 7.223697 7.697035 6.400944 7.377665 26 C 4.705739 8.068761 9.030506 7.372725 8.335945 27 C 6.079597 9.154777 10.070309 8.703364 9.673054 28 C 6.767562 9.480331 9.959083 9.170654 10.148274 29 C 6.299400 8.779695 8.773713 8.418610 9.386708 30 C 4.984026 7.641675 7.564638 7.034944 8.002510 31 C 8.197106 10.736948 11.213653 10.596728 11.574217 32 H 7.352317 6.863039 5.486990 4.584112 3.633213 33 H 7.406516 7.253098 2.737268 4.923382 4.573314 34 H 3.017622 2.587245 4.482197 2.439951 2.839556 35 H 6.318160 2.661424 4.490231 6.026276 6.368977 36 H 3.733876 5.619301 3.029645 3.327212 4.060541 37 H 2.444696 6.689267 8.096374 5.282414 6.154279 38 H 4.431561 8.051907 9.369295 7.234318 8.165389 39 H 6.775512 9.896133 11.083029 9.497807 10.454977 40 H 7.123146 9.273244 8.914108 9.030779 9.980977 41 H 4.918499 7.250464 6.643315 6.581229 7.521414 42 H 5.267637 6.497660 2.224011 3.351869 3.512602 43 H 4.666454 6.967224 3.798647 2.601368 2.690563 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197963 6.630657 6.149580 0.000000 10 N 15.699043 14.237250 13.664954 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200960 14.602774 13 C 3.608953 2.433213 1.453653 4.892119 12.323445 14 C 4.483225 2.890405 2.442539 3.774917 11.368314 15 C 4.964843 3.796144 3.315162 3.604461 10.972138 16 C 5.587564 4.290221 4.232033 4.024913 11.129158 17 C 6.169039 5.236757 5.156537 4.838984 11.391631 18 C 6.433155 5.900217 5.522785 5.126487 11.274874 19 C 5.689289 5.400407 4.755105 5.072920 11.463808 20 C 4.802978 4.316391 3.554087 4.522575 11.463579 21 C 5.793160 4.353402 3.768892 2.409280 9.945547 22 C 7.090774 5.402242 5.044702 1.299100 8.870261 23 C 9.187278 7.247350 7.169101 2.303191 7.766230 24 C 9.310183 7.570331 7.251751 1.377650 6.860313 25 C 10.641268 8.983534 8.579142 2.458612 5.385868 26 C 11.817427 10.044897 9.751989 3.743086 4.826393 27 C 13.052370 11.344932 10.983770 4.878459 3.505831 28 C 13.233052 11.694412 11.182783 5.072180 2.591208 29 C 12.202718 10.805763 10.184511 4.219928 3.506298 30 C 10.875589 9.433807 8.845825 2.835775 4.827477 31 C 14.592088 13.098992 12.550694 6.472173 1.157521 32 H 2.150504 2.099986 3.132925 8.589354 16.196470 33 H 2.149166 3.226977 2.128962 7.345811 14.520962 34 H 5.902416 4.280984 4.497666 4.102315 11.204143 35 H 7.465424 6.981762 6.606074 5.585127 11.054923 36 H 6.046759 4.896589 4.044461 2.566621 9.704405 37 H 10.040460 8.017297 8.055456 3.346257 7.734449 38 H 11.857310 9.960629 9.809592 4.102905 5.626911 39 H 13.960275 12.182551 11.890599 5.843231 3.488282 40 H 12.521941 11.278981 10.552427 4.848529 3.489132 41 H 10.100820 8.806585 8.111347 2.457355 5.644152 42 H 3.934434 3.309108 2.068702 4.954221 12.123251 43 H 4.151321 2.778056 2.083235 5.078765 12.379474 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611992 1.516216 0.000000 15 C 4.720762 4.144334 2.695857 1.567884 0.000000 16 C 5.116648 5.057485 3.898217 2.589665 1.478453 17 C 5.835185 5.739889 4.984259 3.819893 2.449582 18 C 6.398196 5.872288 5.301031 4.368241 2.816614 19 C 5.875098 4.962035 4.502878 3.884363 2.437484 20 C 4.942809 3.921957 3.175983 2.672388 1.468807 21 C 5.500434 4.800239 2.594265 1.467412 1.580339 22 C 6.623083 6.177076 3.871060 2.617146 2.687384 23 C 8.502894 8.397761 6.064530 4.789424 4.902341 24 C 8.808821 8.382860 6.024526 4.833311 4.740913 25 C 10.211245 9.655275 7.301238 6.185124 5.972875 26 C 11.292287 10.882472 8.499208 7.339270 7.181649 27 C 12.584960 12.072768 9.697095 8.585154 8.355231 28 C 12.903028 12.175733 9.859092 8.844174 8.507842 29 C 11.977700 11.100371 8.854961 7.920835 7.522792 30 C 10.613763 9.797324 7.528341 6.552860 6.197617 31 C 14.299502 13.511050 11.215532 10.236609 9.863251 32 H 1.080588 3.137168 4.464566 4.892169 5.500696 33 H 3.150937 1.079888 2.879963 4.054611 4.431509 34 H 5.195535 5.483771 4.174834 2.766743 2.218538 35 H 7.454241 6.919442 6.345262 5.377750 3.813568 36 H 5.973414 4.902863 2.750883 2.174988 2.208851 37 H 9.268136 9.315253 7.001988 5.728585 5.882035 38 H 11.217628 11.003696 8.618410 7.404170 7.350347 39 H 13.432661 13.013996 10.621115 9.482156 9.287512 40 H 12.408051 11.373853 9.223627 8.393294 7.924367 41 H 9.942567 8.981497 6.797463 5.919166 5.502526 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892956 3.180772 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639016 3.742885 4.083301 3.661892 2.647706 22 C 3.118585 4.179318 4.711231 4.633639 3.880058 23 C 4.785108 5.670373 6.419453 6.697110 6.157758 24 C 4.862186 5.630167 6.080313 6.236525 5.774574 25 C 6.107508 6.701732 6.966306 7.141198 6.828486 26 C 7.155363 7.721706 8.096242 8.395796 8.118494 27 C 8.360358 8.825436 9.067438 9.361584 9.174836 28 C 8.658391 9.038536 9.058631 9.245203 9.130766 29 C 7.822695 8.191445 8.070113 8.127922 8.011534 30 C 6.521239 6.991032 6.966212 7.000465 6.782501 31 C 10.017887 10.326347 10.263114 10.451517 10.406356 32 H 5.664163 6.313774 7.002075 6.630673 5.799001 33 H 5.513572 6.103177 5.986500 4.899267 3.914127 34 H 1.081342 2.107994 3.394911 3.853556 3.427195 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403377 3.725545 2.718669 37 H 5.620885 6.455974 7.292205 7.671048 7.171170 38 H 7.190535 7.817519 8.373574 8.754044 8.426581 39 H 9.207534 9.664841 9.977561 10.338989 10.161634 40 H 8.326702 8.617340 8.319349 8.282142 8.232171 41 H 5.995513 6.454666 6.286929 6.171678 5.937265 42 H 4.304575 5.236326 5.258082 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535243 4.205844 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621471 5.702798 4.228347 32 H 6.331665 7.342575 9.050861 9.478893 10.911784 33 H 5.010781 6.458553 8.787046 8.609335 9.786109 34 H 2.952531 3.073439 4.322288 4.697486 6.032288 35 H 4.929632 5.373531 6.847116 6.424943 7.131691 36 H 1.084757 2.125538 4.475280 3.907787 4.939649 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457818 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475285 6.207023 7.351369 43 H 3.057997 4.073608 6.035690 6.087508 7.361228 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247795 13.643863 12.776486 11.402047 33 H 11.074161 12.194509 12.175139 11.023458 9.775717 34 H 6.937794 8.214785 8.683300 7.987275 6.667077 35 H 8.197070 9.055476 8.979488 8.023072 7.045152 36 H 6.270533 7.329568 7.304647 6.205462 4.916325 37 H 2.911690 4.247270 5.289146 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631804 9.740124 9.747496 8.640715 7.374725 43 H 8.487238 9.693052 9.916894 8.980104 7.666283 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461935 4.166375 0.000000 34 H 10.073614 5.610187 6.085524 0.000000 35 H 10.098322 8.024350 6.979172 4.187780 0.000000 36 H 8.618714 6.901070 4.882450 3.961574 5.184239 37 H 6.628428 9.736954 9.759672 5.032449 7.664708 38 H 4.579120 11.772934 11.295720 6.813346 8.525163 39 H 2.673591 14.052631 13.176760 8.982357 9.940581 40 H 2.673766 13.255374 11.196525 8.610491 8.216798 41 H 4.593569 10.783063 8.885508 6.287956 6.415709 42 H 11.050017 5.198644 2.576485 4.789561 6.248641 43 H 11.272306 4.796759 3.545960 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633897 2.243085 0.000000 39 H 8.333141 4.693646 2.450829 0.000000 40 H 6.514079 6.336646 4.950902 4.297927 0.000000 41 H 4.097629 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476808 8.882137 10.717031 8.887239 43 H 3.194341 6.906359 8.550970 10.577579 9.394348 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010036 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201952 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3973522221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000032 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1522. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1474. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2215 163. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000938 0.000000111 -0.000000451 2 9 0.000000738 0.000001973 -0.000000419 3 9 0.000001234 -0.000000163 0.000000667 4 8 -0.000000388 0.000000026 -0.000000264 5 1 -0.000000420 0.000000102 -0.000000155 6 7 0.000000906 -0.000000185 0.000000594 7 7 -0.000000114 -0.000000133 0.000000022 8 7 0.000000399 -0.000000425 0.000000382 9 7 -0.000000294 -0.000000148 -0.000000097 10 7 -0.000000699 -0.000000501 0.000000015 11 6 0.000000417 0.000000136 0.000000126 12 6 0.000001003 -0.000000446 0.000000393 13 6 0.000000241 -0.000000635 0.000000491 14 6 -0.000000133 -0.000000377 0.000000163 15 6 0.000000790 0.000000508 0.000000217 16 6 0.000000330 0.000000880 -0.000000236 17 6 0.000000493 0.000001281 -0.000000275 18 6 0.000001415 0.000001432 0.000000124 19 6 0.000001560 0.000000532 0.000000464 20 6 0.000001088 0.000000404 0.000000284 21 6 0.000000159 -0.000000202 0.000000091 22 6 -0.000000328 -0.000000152 -0.000000168 23 6 -0.000001129 0.000000056 -0.000000551 24 6 -0.000000817 -0.000000260 -0.000000231 25 6 -0.000000715 -0.000000232 -0.000000241 26 6 -0.000001173 -0.000000128 -0.000000515 27 6 -0.000001196 -0.000000268 -0.000000494 28 6 -0.000000673 -0.000000386 -0.000000196 29 6 -0.000000176 -0.000000469 0.000000054 30 6 -0.000000231 -0.000000392 0.000000064 31 6 -0.000000634 -0.000000535 -0.000000153 32 1 0.000000160 0.000000316 -0.000000017 33 1 0.000001259 -0.000000686 0.000000875 34 1 -0.000000109 0.000000881 -0.000000417 35 1 0.000001513 0.000001562 0.000000130 36 1 0.000000362 -0.000000596 0.000000408 37 1 -0.000001571 0.000000194 -0.000000804 38 1 -0.000001566 0.000000049 -0.000000752 39 1 -0.000001544 -0.000000114 -0.000000671 40 1 0.000000159 -0.000000652 0.000000336 41 1 0.000000134 -0.000000498 0.000000261 42 1 0.000000613 -0.000000841 0.000000613 43 1 -0.000000125 -0.000001020 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001973 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 0.000000183 RMS 0.000000054 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 112 DE= -4.18D-11 DEPred=-7.49D-12 R= 5.59D+00 Trust test= 5.59D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00043 0.00205 0.00251 0.00389 0.00947 Eigenvalues --- 0.01212 0.01479 0.01528 0.01540 0.01826 Eigenvalues --- 0.01861 0.01931 0.01980 0.02035 0.02107 Eigenvalues --- 0.02127 0.02155 0.02170 0.02185 0.02212 Eigenvalues --- 0.02227 0.02235 0.02244 0.02254 0.02395 Eigenvalues --- 0.02460 0.02537 0.02586 0.02649 0.02829 Eigenvalues --- 0.02972 0.03689 0.04319 0.05262 0.05631 Eigenvalues --- 0.05745 0.05861 0.06502 0.06712 0.07445 Eigenvalues --- 0.07984 0.08198 0.09161 0.10369 0.12562 Eigenvalues --- 0.13003 0.14319 0.15816 0.15901 0.15938 Eigenvalues --- 0.15984 0.16002 0.16009 0.16020 0.16102 Eigenvalues --- 0.16762 0.17655 0.19947 0.20648 0.21146 Eigenvalues --- 0.22022 0.22695 0.22922 0.23068 0.23985 Eigenvalues --- 0.24239 0.24322 0.24373 0.24643 0.25010 Eigenvalues --- 0.25226 0.25781 0.25993 0.27101 0.28568 Eigenvalues --- 0.29242 0.30013 0.30777 0.31729 0.32420 Eigenvalues --- 0.33274 0.33781 0.34414 0.35031 0.35068 Eigenvalues --- 0.35298 0.35358 0.35402 0.35473 0.35487 Eigenvalues --- 0.35565 0.35658 0.35752 0.35861 0.35938 Eigenvalues --- 0.36095 0.36257 0.36672 0.40757 0.42462 Eigenvalues --- 0.42728 0.42962 0.43873 0.46058 0.46385 Eigenvalues --- 0.46893 0.47939 0.48430 0.49204 0.49974 Eigenvalues --- 0.51166 0.51505 0.52365 0.52895 0.53713 Eigenvalues --- 0.54774 0.56353 0.56981 0.59354 0.60698 Eigenvalues --- 0.65017 0.67641 1.34217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.91096922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74013 0.25987 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00001 -0.00001 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00001 2.10295 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00001 -0.00001 -0.81323 D6 1.73370 0.00000 -0.00000 -0.00001 -0.00001 1.73369 D7 2.95470 -0.00000 -0.00000 -0.00000 -0.00001 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00001 0.00001 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00001 -0.00001 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00001 -0.00001 0.01006 D20 -0.87106 0.00000 0.00000 0.00002 0.00002 -0.87104 D21 -3.02769 0.00000 0.00000 0.00002 0.00002 -3.02767 D22 1.18539 0.00000 0.00000 0.00002 0.00003 1.18541 D23 2.25188 0.00000 0.00001 0.00003 0.00003 2.25192 D24 0.09525 0.00000 0.00001 0.00003 0.00003 0.09528 D25 -1.97486 0.00000 0.00001 0.00003 0.00003 -1.97482 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00001 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00001 0.00001 -2.56370 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00001 0.00001 -0.07507 D43 0.10047 -0.00000 -0.00000 -0.00001 -0.00001 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 -0.00000 -0.00000 -0.00001 -0.00001 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 0.00000 -0.00000 -0.00001 -0.00001 -0.80588 D53 0.03127 -0.00000 0.00000 0.00002 0.00002 0.03129 D54 3.04261 -0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52025 0.00000 0.00000 0.00001 0.00002 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00002 0.00002 1.19206 D58 -2.07981 0.00000 0.00000 0.00001 0.00002 -2.07979 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00001 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00001 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00001 -0.24019 D75 -0.09144 0.00000 0.00001 0.00004 0.00005 -0.09139 D76 3.02308 0.00000 0.00000 0.00004 0.00004 3.02312 D77 1.24748 0.00000 0.00000 0.00004 0.00004 1.24752 D78 -1.92119 0.00000 0.00000 0.00003 0.00004 -1.92115 D79 -2.68800 0.00000 0.00000 0.00004 0.00004 -2.68796 D80 0.42651 0.00000 0.00000 0.00004 0.00004 0.42655 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 0.00001 0.00000 -3.14156 D86 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00002 D87 -0.00065 -0.00000 -0.00000 0.00001 0.00000 -0.00065 D88 3.14093 0.00000 -0.00000 0.00001 0.00000 3.14093 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.797668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732493 5.276421 7.318780 2 9 0 -1.124408 7.878721 3.771818 3 9 0 3.833937 9.718392 3.960055 4 8 0 3.139077 5.677518 4.877577 5 1 0 3.376406 5.429723 3.957968 6 7 0 5.319148 7.406063 0.969650 7 7 0 4.495473 6.001714 2.519252 8 7 0 4.997225 7.112995 3.110232 9 7 0 2.016852 7.547582 8.471755 10 7 0 -0.447742 9.373977 15.437913 11 6 0 4.708858 6.227701 1.237346 12 6 0 5.478517 7.936197 2.169383 13 6 0 4.933973 7.260237 4.555026 14 6 0 3.530284 6.987447 5.059162 15 6 0 2.380743 8.044583 4.920335 16 6 0 1.044460 7.520401 4.566207 17 6 0 0.090681 8.348043 4.105484 18 6 0 0.283318 9.778599 4.194175 19 6 0 1.558808 10.217524 4.182730 20 6 0 2.589552 9.395962 4.384081 21 6 0 3.039345 7.615310 6.291260 22 6 0 2.290223 6.928038 7.363109 23 6 0 1.089599 5.482276 8.895316 24 6 0 1.333010 6.743720 9.357242 25 6 0 0.942555 7.293526 10.668597 26 6 0 0.246939 6.522297 11.606542 27 6 0 -0.112765 7.051940 12.832767 28 6 0 0.221283 8.374072 13.142929 29 6 0 0.915929 9.154779 12.215107 30 6 0 1.270507 8.614385 10.990985 31 6 0 -0.148981 8.927371 14.412662 32 1 0 4.414214 5.518388 0.477260 33 1 0 5.925182 8.892190 2.399008 34 1 0 0.837595 6.466776 4.694206 35 1 0 -0.579327 10.398805 4.431557 36 1 0 3.646355 8.420472 6.691199 37 1 0 0.579880 4.667474 9.386921 38 1 0 -0.019751 5.495975 11.383281 39 1 0 -0.651435 6.446395 13.552206 40 1 0 1.174657 10.179411 12.455776 41 1 0 1.808515 9.212748 10.266863 42 1 0 5.278495 8.256947 4.810757 43 1 0 5.595322 6.522904 5.016522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245454 0.000000 3 F 5.952160 5.291976 0.000000 4 O 2.845845 4.923952 4.201588 0.000000 5 H 3.744464 5.127335 4.313006 0.981533 0.000000 6 N 7.596771 7.042369 4.061433 4.797131 4.075562 7 N 5.585300 6.056000 4.040698 2.739819 1.910337 8 N 5.634124 6.204709 2.977168 2.938845 2.485782 9 N 2.562885 5.662736 5.326317 4.204122 5.167976 10 N 9.352203 11.780978 12.255310 11.749459 12.726759 11 C 6.837217 6.570875 4.512599 4.002274 3.132728 12 C 6.900972 6.794831 3.014527 4.231894 3.728313 13 C 4.671546 6.140026 2.758006 2.414682 2.476544 14 C 3.356417 4.910986 2.959443 1.379104 1.913846 15 C 3.719609 3.692247 2.415688 2.485939 2.958882 16 C 3.617388 2.337399 3.602744 2.807239 3.190433 17 C 4.738743 1.344633 3.988856 4.125598 4.397084 18 C 5.668587 2.402003 3.558839 5.043934 5.341883 19 C 5.854868 3.583085 2.339856 4.857131 5.126131 20 C 5.130071 4.058372 1.353607 3.791087 4.065926 21 C 2.869506 4.873789 3.238649 2.400726 3.214755 22 C 1.743808 5.045877 4.663680 2.908990 3.875529 23 C 1.714979 6.074126 7.059240 4.514500 5.441476 24 C 2.543202 6.206777 6.650785 4.946318 5.920660 25 C 3.989234 7.223597 7.697052 6.400946 7.377665 26 C 4.705738 8.068666 9.030523 7.372726 8.335944 27 C 6.079597 9.154660 10.070326 8.703365 9.673053 28 C 6.767562 9.480188 9.959098 9.170658 10.148275 29 C 6.299400 8.779546 8.773729 8.418615 9.386710 30 C 4.984026 7.641544 7.564654 7.034948 8.002512 31 C 8.197106 10.736792 11.213668 10.596732 11.574218 32 H 7.352318 6.863062 5.486950 4.584113 3.633213 33 H 7.406524 7.253168 2.737295 4.923393 4.573324 34 H 3.017644 2.587246 4.482192 2.439954 2.839557 35 H 6.318179 2.661427 4.490231 6.026277 6.368978 36 H 3.733870 5.619294 3.029675 3.327214 4.060542 37 H 2.444696 6.689252 8.096390 5.282411 6.154276 38 H 4.431560 8.051839 9.369312 7.234317 8.165387 39 H 6.775511 9.896022 11.083045 9.497808 10.454976 40 H 7.123146 9.273079 8.914123 9.030785 9.980980 41 H 4.918500 7.250330 6.643331 6.581235 7.521417 42 H 5.267623 6.497663 2.224020 3.351869 3.512604 43 H 4.666430 6.967231 3.798651 2.601369 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630653 6.149586 0.000000 10 N 15.699056 14.237252 13.664971 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200975 14.602797 13 C 3.608953 2.433215 1.453654 4.892129 12.323473 14 C 4.483234 2.890398 2.442541 3.774919 11.368320 15 C 4.964860 3.796128 3.315162 3.604444 10.972105 16 C 5.587598 4.290213 4.232043 4.024871 11.129079 17 C 6.169089 5.236754 5.156553 4.838925 11.391505 18 C 6.433202 5.900210 5.522798 5.126428 11.274742 19 C 5.689320 5.400391 4.755109 5.072882 11.463723 20 C 4.802992 4.316369 3.554084 4.522563 11.463545 21 C 5.793170 4.353395 3.768892 2.409281 9.945549 22 C 7.090784 5.402236 5.044703 1.299100 8.870261 23 C 9.187286 7.247343 7.169099 2.303191 7.766230 24 C 9.310193 7.570327 7.251756 1.377650 6.860313 25 C 10.641279 8.983531 8.579150 2.458613 5.385868 26 C 11.817437 10.044893 9.751995 3.743086 4.826393 27 C 13.052381 11.344929 10.983779 4.878459 3.505831 28 C 13.233064 11.694412 11.182796 5.072181 2.591208 29 C 12.202731 10.805764 10.184527 4.219929 3.506298 30 C 10.875601 9.433807 8.845839 2.835775 4.827477 31 C 14.592100 13.098993 12.550710 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196461 33 H 2.149166 3.226977 2.128962 7.345834 14.520996 34 H 5.902448 4.280979 4.497676 4.102275 11.204069 35 H 7.465475 6.981756 6.606086 5.585053 11.054748 36 H 6.046766 4.896583 4.044461 2.566632 9.704423 37 H 10.040467 8.017290 8.055454 3.346257 7.734448 38 H 11.857318 9.960623 9.809594 4.102905 5.626911 39 H 13.960285 12.182548 11.890607 5.843231 3.488283 40 H 12.521955 11.278983 10.552446 4.848530 3.489132 41 H 10.100833 8.806586 8.111362 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954232 12.123283 43 H 4.151315 2.778069 2.083236 5.078784 12.379525 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481926 2.538650 0.000000 14 C 4.070937 3.612003 1.516216 0.000000 15 C 4.720761 4.144356 2.695854 1.567882 0.000000 16 C 5.116659 5.057521 3.898220 2.589665 1.478454 17 C 5.835206 5.739938 4.984264 3.819894 2.449583 18 C 6.398213 5.872336 5.301034 4.368240 2.816614 19 C 5.875100 4.962071 4.502876 3.884360 2.437481 20 C 4.942800 3.921979 3.175981 2.672388 1.468807 21 C 5.500435 4.800250 2.594263 1.467412 1.580338 22 C 6.623084 6.177087 3.871060 2.617146 2.687381 23 C 8.502894 8.397769 6.064526 4.789422 4.902341 24 C 8.808821 8.382873 6.024534 4.833312 4.740900 25 C 10.211245 9.655291 7.301252 6.185127 5.972855 26 C 11.292286 10.882486 8.499219 7.339271 7.181632 27 C 12.584960 12.072785 9.697111 8.585156 8.355209 28 C 12.903028 12.175753 9.859115 8.844179 8.507813 29 C 11.977701 11.100393 8.854988 7.920841 7.522760 30 C 10.613764 9.797345 7.528365 6.552865 6.197588 31 C 14.299503 13.511072 11.215559 10.236614 9.863220 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054628 4.431543 34 H 5.195548 5.483803 4.174837 2.766742 2.218539 35 H 7.454260 6.919491 6.345261 5.377746 3.813566 36 H 5.973413 4.902873 2.750880 2.174989 2.208852 37 H 9.268136 9.315260 7.001983 5.728582 5.882038 38 H 11.217627 11.003707 8.618415 7.404169 7.350337 39 H 13.432660 13.014012 10.621129 9.482157 9.287492 40 H 12.408052 11.373878 9.223659 8.393301 7.924330 41 H 9.942569 8.981519 6.797490 5.919173 5.502493 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892960 3.180762 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742878 4.083292 3.661886 2.647710 22 C 3.118571 4.179297 4.711211 4.633627 3.880059 23 C 4.785099 5.670357 6.419439 6.697103 6.157762 24 C 4.862150 5.630115 6.080263 6.236495 5.774566 25 C 6.107456 6.701653 6.966227 7.141149 6.828469 26 C 7.155317 7.721634 8.096172 8.395754 8.118481 27 C 8.360302 8.825347 9.067349 9.361529 9.174817 28 C 8.658321 9.038426 9.058517 9.245131 9.130738 29 C 7.822620 8.191327 8.069987 8.127840 8.011501 30 C 6.521171 6.990926 6.966101 7.000393 6.782472 31 C 10.017812 10.326228 10.262989 10.451437 10.406324 32 H 5.664167 6.313787 7.002083 6.630667 5.798985 33 H 5.513620 6.103242 5.986567 4.899327 3.914170 34 H 1.081343 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397043 4.403369 3.725543 2.718678 37 H 5.620882 6.455965 7.292198 7.671047 7.171178 38 H 7.190503 7.817468 8.373527 8.754016 8.426575 39 H 9.207482 9.664759 9.977479 10.338939 10.161617 40 H 8.326619 8.617209 8.319205 8.282047 8.232131 41 H 5.995440 6.454554 6.286808 6.171597 5.937232 42 H 4.304574 5.236328 5.258079 4.251394 2.951241 43 H 4.680612 5.870452 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864274 3.588320 2.539050 1.474583 0.000000 26 C 6.102822 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406023 3.776843 2.419855 28 C 7.447319 6.306968 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050859 9.478889 10.911778 33 H 5.010799 6.458570 8.787059 8.609355 9.786134 34 H 2.952527 3.073424 4.322276 4.697450 6.032237 35 H 4.929617 5.373504 6.847095 6.424877 7.131588 36 H 1.084757 2.125539 4.475280 3.907793 4.939660 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759960 4.148526 6.475282 6.207031 7.351384 43 H 3.057994 4.073608 6.035685 6.087521 7.361254 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247788 13.643855 12.776478 11.402040 33 H 11.074183 12.194534 12.175169 11.023492 9.775748 34 H 6.937748 8.214730 8.683233 7.987205 6.667013 35 H 8.196977 9.055359 8.979338 8.022907 7.045008 36 H 6.270542 7.329579 7.304662 6.205481 4.916342 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082518 42 H 8.631817 9.740143 9.747522 8.640745 7.374751 43 H 8.487259 9.693081 9.916935 8.980150 7.666324 31 32 33 34 35 31 C 0.000000 32 H 15.054546 0.000000 33 H 13.461968 4.166375 0.000000 34 H 10.073542 5.610195 6.085566 0.000000 35 H 10.098157 8.024363 6.979240 4.187780 0.000000 36 H 8.618731 6.901068 4.882466 3.961571 5.184224 37 H 6.628426 9.736952 9.759683 5.032443 7.664695 38 H 4.579120 11.772928 11.295737 6.813312 8.525100 39 H 2.673591 14.052623 13.176784 8.982304 9.940472 40 H 2.673766 13.255365 11.196562 8.610414 8.216610 41 H 4.593569 10.783056 8.885542 6.287890 6.415553 42 H 11.050047 5.198643 2.576484 4.789561 6.248634 43 H 11.272352 4.796767 3.545942 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545735 0.000000 38 H 6.633902 2.243083 0.000000 39 H 8.333151 4.693644 2.450829 0.000000 40 H 6.514101 6.336645 4.950902 4.297927 0.000000 41 H 4.097650 4.789922 4.289913 4.949499 2.475389 42 H 2.495332 7.476803 8.882142 10.717047 8.887275 43 H 3.194335 6.906350 8.550979 10.577605 9.394403 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010082 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201972 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3985256693 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000038 -0.000021 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2128 1798. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2253 208. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001065 0.000000086 -0.000000541 2 9 0.000000565 0.000001877 -0.000000501 3 9 0.000001400 -0.000000086 0.000000681 4 8 -0.000000529 -0.000000144 -0.000000124 5 1 -0.000000411 0.000000069 -0.000000276 6 7 0.000000841 -0.000000161 0.000000390 7 7 0.000000204 -0.000000130 0.000000069 8 7 0.000000432 -0.000000360 0.000000371 9 7 -0.000000268 -0.000000252 0.000000088 10 7 -0.000000576 -0.000000660 -0.000000240 11 6 0.000000273 -0.000000009 0.000000135 12 6 0.000000848 -0.000000434 0.000000770 13 6 0.000000231 -0.000000749 0.000000318 14 6 0.000000388 0.000000182 -0.000000011 15 6 0.000000169 -0.000000076 0.000000058 16 6 0.000000417 0.000000912 -0.000000138 17 6 0.000000832 0.000001511 -0.000000168 18 6 0.000001220 0.000001110 0.000000125 19 6 0.000001477 0.000000898 0.000000314 20 6 0.000001225 0.000000380 0.000000522 21 6 0.000000013 -0.000000312 0.000000237 22 6 -0.000000351 -0.000000190 -0.000000093 23 6 -0.000001202 0.000000108 -0.000000597 24 6 -0.000000670 -0.000000074 -0.000000329 25 6 -0.000000724 -0.000000190 -0.000000261 26 6 -0.000001180 -0.000000092 -0.000000543 27 6 -0.000001164 -0.000000196 -0.000000466 28 6 -0.000000682 -0.000000441 -0.000000170 29 6 -0.000000214 -0.000000491 0.000000109 30 6 -0.000000238 -0.000000481 0.000000020 31 6 -0.000000723 -0.000000353 0.000000079 32 1 0.000000224 0.000000300 -0.000000048 33 1 0.000001246 -0.000000642 0.000000834 34 1 -0.000000095 0.000000992 -0.000000427 35 1 0.000001559 0.000001599 0.000000079 36 1 0.000000402 -0.000000497 0.000000353 37 1 -0.000001562 0.000000149 -0.000000822 38 1 -0.000001564 0.000000032 -0.000000739 39 1 -0.000001523 -0.000000124 -0.000000658 40 1 0.000000174 -0.000000652 0.000000347 41 1 0.000000120 -0.000000489 0.000000258 42 1 0.000000601 -0.000000879 0.000000636 43 1 -0.000000121 -0.000001040 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 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 0.000000198 RMS 0.000000048 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 113 DE= 2.05D-11 DEPred=-2.80D-11 R=-7.31D-01 Trust test=-7.31D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00048 0.00202 0.00295 0.00332 0.00953 Eigenvalues --- 0.01229 0.01504 0.01529 0.01539 0.01826 Eigenvalues --- 0.01860 0.01942 0.01979 0.02047 0.02108 Eigenvalues --- 0.02128 0.02160 0.02171 0.02183 0.02211 Eigenvalues --- 0.02227 0.02235 0.02242 0.02253 0.02399 Eigenvalues --- 0.02453 0.02539 0.02589 0.02649 0.02852 Eigenvalues --- 0.02956 0.03682 0.04236 0.05282 0.05632 Eigenvalues --- 0.05744 0.05850 0.06494 0.06707 0.07437 Eigenvalues --- 0.07986 0.08174 0.09136 0.10461 0.12604 Eigenvalues --- 0.13029 0.14238 0.15797 0.15892 0.15930 Eigenvalues --- 0.15986 0.16002 0.16010 0.16021 0.16108 Eigenvalues --- 0.16839 0.17658 0.19981 0.20686 0.21152 Eigenvalues --- 0.22012 0.22656 0.22880 0.23110 0.23936 Eigenvalues --- 0.24220 0.24326 0.24370 0.24622 0.25009 Eigenvalues --- 0.25233 0.25771 0.26004 0.27192 0.28582 Eigenvalues --- 0.29184 0.30032 0.30868 0.31805 0.32391 Eigenvalues --- 0.33255 0.33788 0.34410 0.35026 0.35063 Eigenvalues --- 0.35280 0.35359 0.35391 0.35472 0.35485 Eigenvalues --- 0.35550 0.35660 0.35744 0.35864 0.35933 Eigenvalues --- 0.36090 0.36252 0.36626 0.40752 0.42455 Eigenvalues --- 0.42691 0.42860 0.43754 0.46054 0.46425 Eigenvalues --- 0.46883 0.47934 0.48416 0.49243 0.50043 Eigenvalues --- 0.51119 0.51608 0.52280 0.52922 0.53476 Eigenvalues --- 0.54785 0.56368 0.56706 0.59318 0.60677 Eigenvalues --- 0.65029 0.67564 1.32635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.13535806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.78596514D-04 Quartic linear search produced a step of -0.73134. Iteration 1 RMS(Cart)= 0.00007681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10822 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00001 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D5 -0.81323 -0.00000 0.00001 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00001 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00001 0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00001 -0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00001 0.00000 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00002 0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00002 0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00002 0.00001 -0.00001 1.18540 D23 2.25192 -0.00000 -0.00002 0.00001 -0.00002 2.25190 D24 0.09528 -0.00000 -0.00003 0.00001 -0.00002 0.09527 D25 -1.97482 -0.00000 -0.00003 0.00001 -0.00002 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 -0.00000 -0.00001 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00001 -0.00000 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00001 0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00001 0.00000 -0.00001 2.45040 D42 -0.07507 -0.00000 -0.00001 0.00000 -0.00001 -0.07508 D43 0.10046 -0.00000 0.00001 0.00000 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00001 0.00000 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 0.00000 0.00001 -2.85304 D48 0.30298 0.00000 0.00001 0.00000 0.00001 0.30299 D49 -0.25773 0.00000 0.00001 -0.00000 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00001 0.00000 0.00001 2.32128 D52 -0.80588 -0.00000 0.00001 0.00000 0.00001 -0.80588 D53 0.03129 0.00000 -0.00001 0.00000 -0.00001 0.03128 D54 3.04262 0.00000 -0.00001 -0.00000 -0.00001 3.04261 D55 -2.52023 -0.00000 -0.00001 0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00001 0.00000 -0.00001 0.49109 D57 1.19206 -0.00000 -0.00002 0.00000 -0.00001 1.19204 D58 -2.07979 -0.00000 -0.00001 0.00000 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 0.00000 0.00001 -0.00000 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09139 -0.00000 -0.00003 -0.00000 -0.00004 -0.09143 D76 3.02312 -0.00000 -0.00003 -0.00000 -0.00003 3.02309 D77 1.24752 -0.00000 -0.00003 -0.00000 -0.00003 1.24749 D78 -1.92115 -0.00000 -0.00003 -0.00000 -0.00003 -1.92118 D79 -2.68796 -0.00000 -0.00003 -0.00000 -0.00003 -2.68799 D80 0.42655 -0.00000 -0.00003 -0.00000 -0.00003 0.42652 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.14002 -0.00000 -0.00000 -0.00001 -0.00001 3.14001 D84 -0.00092 0.00000 0.00000 -0.00001 -0.00001 -0.00092 D85 -3.14156 0.00000 -0.00000 -0.00010 -0.00010 3.14153 D86 0.00002 -0.00000 -0.00000 -0.00009 -0.00010 -0.00008 D87 -0.00065 -0.00000 -0.00000 -0.00010 -0.00010 -0.00075 D88 3.14093 -0.00000 -0.00000 -0.00010 -0.00010 3.14083 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00001 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00001 -0.00001 0.00028 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00001 0.00011 D92 -3.14129 0.00000 0.00000 -0.00001 -0.00001 -3.14130 D93 -3.14145 0.00000 0.00000 0.00000 0.00001 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00001 0.00001 3.14118 D100 -0.00028 -0.00000 0.00000 0.00001 0.00001 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00026 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000434 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.804552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732460 5.276441 7.318773 2 9 0 -1.124407 7.878635 3.771740 3 9 0 3.833900 9.718408 3.960058 4 8 0 3.139097 5.677527 4.877594 5 1 0 3.376441 5.429725 3.957991 6 7 0 5.319158 7.406077 0.969668 7 7 0 4.495517 6.001718 2.519279 8 7 0 4.997235 7.113018 3.110252 9 7 0 2.016838 7.547595 8.471757 10 7 0 -0.447659 9.373952 15.437959 11 6 0 4.708900 6.227701 1.237371 12 6 0 5.478508 7.936226 2.169397 13 6 0 4.933968 7.260271 4.555043 14 6 0 3.530279 6.987464 5.059169 15 6 0 2.380719 8.044578 4.920319 16 6 0 1.044452 7.520367 4.566175 17 6 0 0.090666 8.347985 4.105423 18 6 0 0.283274 9.778545 4.194100 19 6 0 1.558755 10.217497 4.182675 20 6 0 2.589511 9.395956 4.384057 21 6 0 3.039315 7.615331 6.291255 22 6 0 2.290200 6.928055 7.363106 23 6 0 1.089574 5.482293 8.895312 24 6 0 1.332995 6.743733 9.357242 25 6 0 0.942555 7.293533 10.668605 26 6 0 0.246839 6.522339 11.606504 27 6 0 -0.112843 7.051974 12.832740 28 6 0 0.221325 8.374063 13.142955 29 6 0 0.916067 9.154736 12.215176 30 6 0 1.270623 8.614350 10.991045 31 6 0 -0.148916 8.927354 14.412699 32 1 0 4.414279 5.518372 0.477290 33 1 0 5.925145 8.892233 2.399016 34 1 0 0.837604 6.466740 4.694183 35 1 0 -0.579389 10.398737 4.431455 36 1 0 3.646306 8.420508 6.691191 37 1 0 0.579862 4.667488 9.386919 38 1 0 -0.019951 5.496053 11.383198 39 1 0 -0.651591 6.446458 13.552144 40 1 0 1.174887 10.179335 12.455887 41 1 0 1.808706 9.212686 10.266956 42 1 0 5.278474 8.256989 4.810769 43 1 0 5.595324 6.522952 5.016552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744465 5.127327 4.313013 0.981533 0.000000 6 N 7.596767 7.042333 4.061441 4.797128 4.075560 7 N 5.585306 6.055990 4.040714 2.739822 1.910340 8 N 5.634130 6.204695 2.977177 2.938845 2.485782 9 N 2.562885 5.662788 5.326309 4.204120 5.167975 10 N 9.352203 11.781113 12.255309 11.749455 12.726756 11 C 6.837216 6.570850 4.512615 4.002273 3.132728 12 C 6.900971 6.794800 3.014528 4.231891 3.728311 13 C 4.671556 6.140021 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958883 16 C 3.617368 2.337399 3.602746 2.807236 3.190429 17 C 4.738722 1.344633 3.988858 4.125594 4.397078 18 C 5.668568 2.402002 3.558839 5.043931 5.341879 19 C 5.854854 3.583086 2.339856 4.857131 5.126131 20 C 5.130058 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045895 4.663670 2.908989 3.875528 23 C 1.714979 6.074139 7.059230 4.514501 5.441476 24 C 2.543202 6.206824 6.650776 4.946317 5.920659 25 C 3.989234 7.223671 7.697044 6.400944 7.377664 26 C 4.705739 8.068667 9.030504 7.372727 8.335944 27 C 6.079597 9.154690 10.070309 8.703365 9.673053 28 C 6.767562 9.480301 9.959094 9.170654 10.148273 29 C 6.299400 8.779726 8.773736 8.418608 9.386706 30 C 4.984026 7.641715 7.564662 7.034942 8.002509 31 C 8.197105 10.736918 11.213665 10.596728 11.574216 32 H 7.352317 6.863038 5.486968 4.584113 3.633214 33 H 7.406522 7.253133 2.737285 4.923388 4.573320 34 H 3.017623 2.587245 4.482195 2.439952 2.839554 35 H 6.318162 2.661425 4.490231 6.026276 6.368974 36 H 3.733875 5.619299 3.029657 3.327213 4.060541 37 H 2.444696 6.689263 8.096381 5.282412 6.154277 38 H 4.431561 8.051758 9.369283 7.234321 8.165389 39 H 6.775511 9.896008 11.083023 9.497809 10.454977 40 H 7.123146 9.273316 8.914141 9.030777 9.980976 41 H 4.918499 7.250564 6.643352 6.581225 7.521412 42 H 5.267633 6.497663 2.224017 3.351869 3.512603 43 H 4.666447 6.967225 3.798650 2.601366 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630654 6.149582 0.000000 10 N 15.699049 14.237248 13.664957 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323450 14 C 4.483229 2.890401 2.442540 3.774918 11.368315 15 C 4.964851 3.796134 3.315162 3.604457 10.972133 16 C 5.587578 4.290212 4.232037 4.024903 11.129145 17 C 6.169058 5.236748 5.156542 4.838970 11.391610 18 C 6.433172 5.900207 5.522789 5.126474 11.274854 19 C 5.689299 5.400393 4.755105 5.072912 11.463798 20 C 4.802982 4.316377 3.554085 4.522575 11.463579 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251753 1.377650 6.860313 25 C 10.641273 8.983531 8.579145 2.458612 5.385868 26 C 11.817432 10.044897 9.751998 3.743086 4.826393 27 C 13.052375 11.344932 10.983779 4.878459 3.505831 28 C 13.233057 11.694410 11.182785 5.072180 2.591208 29 C 12.202724 10.805758 10.184508 4.219928 3.506298 30 C 10.875594 9.433801 8.845820 2.835775 4.827477 31 C 14.592094 13.098990 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196467 33 H 2.149166 3.226977 2.128962 7.345821 14.520975 34 H 5.902431 4.280978 4.497671 4.102304 11.204129 35 H 7.465443 6.981752 6.606078 5.585109 11.054893 36 H 6.046762 4.896586 4.044461 2.566624 9.704409 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960633 9.809606 4.102905 5.626911 39 H 13.960279 12.182553 11.890612 5.843231 3.488282 40 H 12.521947 11.278974 10.552419 4.848529 3.489132 41 H 10.100826 8.806576 8.111335 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123257 43 H 4.151318 2.778063 2.083235 5.078769 12.379482 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611998 1.516216 0.000000 15 C 4.720759 4.144346 2.695857 1.567883 0.000000 16 C 5.116648 5.057502 3.898219 2.589665 1.478453 17 C 5.835187 5.739911 4.984261 3.819894 2.449583 18 C 6.398195 5.872309 5.301033 4.368240 2.816614 19 C 5.875091 4.962050 4.502877 3.884361 2.437482 20 C 4.942801 3.921968 3.175983 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064529 4.789423 4.902339 24 C 8.808821 8.382866 6.024528 4.833311 4.740909 25 C 10.211245 9.655281 7.301242 6.185125 5.972870 26 C 11.292285 10.882483 8.499225 7.339272 7.181625 27 C 12.584959 12.072779 9.697111 8.585156 8.355209 28 C 12.903028 12.175740 9.859096 8.844175 8.507837 29 C 11.977701 11.100375 8.854952 7.920834 7.522806 30 C 10.613764 9.797327 7.528330 6.552859 6.197634 31 C 14.299502 13.511058 11.215537 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079888 2.879962 4.054620 4.431528 34 H 5.195538 5.483787 4.174836 2.766743 2.218538 35 H 7.454241 6.919464 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217626 11.003710 8.618439 7.404173 7.350307 39 H 13.432659 13.014010 10.621139 9.482159 9.287481 40 H 12.408052 11.373855 9.223609 8.393292 7.924394 41 H 9.942568 8.981496 6.797437 5.919162 5.502564 42 H 4.148686 2.668286 1.085139 2.174760 2.907594 43 H 3.892959 3.180767 1.092713 2.117073 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083298 3.661890 2.647708 22 C 3.118581 4.179312 4.711226 4.633636 3.880059 23 C 4.785103 5.670366 6.419447 6.697107 6.157759 24 C 4.862175 5.630152 6.080300 6.236518 5.774573 25 C 6.107495 6.701712 6.966287 7.141187 6.828484 26 C 7.155312 7.721632 8.096169 8.395747 8.118469 27 C 8.360312 8.825368 9.067370 9.361538 9.174814 28 C 8.658377 9.038514 9.058610 9.245193 9.130765 29 C 7.822715 8.191473 8.070145 8.127951 8.011557 30 C 6.521266 6.991068 6.966252 7.000500 6.782527 31 C 10.017873 10.326326 10.263094 10.451507 10.406356 32 H 5.664158 6.313770 7.002068 6.630661 5.798988 33 H 5.513597 6.103210 5.986534 4.899298 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403375 3.725545 2.718673 37 H 5.620884 6.455972 7.292205 7.671049 7.171174 38 H 7.190452 7.817401 8.373459 8.753964 8.426536 39 H 9.207469 9.664744 9.977463 10.338922 10.161599 40 H 8.326745 8.617403 8.319420 8.282201 8.232211 41 H 5.995577 6.454755 6.287029 6.171758 5.937319 42 H 4.304576 5.236329 5.258083 4.251400 2.951246 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050859 9.478891 10.911781 33 H 5.010790 6.458561 8.787053 8.609345 9.786120 34 H 2.952530 3.073434 4.322281 4.697474 6.032273 35 H 4.929627 5.373524 6.847108 6.424924 7.131665 36 H 1.084757 2.125538 4.475281 3.907789 4.939652 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307007 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143522 42 H 2.759963 4.148526 6.475284 6.207025 7.351373 43 H 3.057996 4.073607 6.035688 6.087511 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926228 13.247789 13.643859 12.776486 11.402047 33 H 11.074177 12.194525 12.175151 11.023465 9.775723 34 H 6.937743 8.214740 8.683285 7.987291 6.667099 35 H 8.196978 9.055389 8.979459 8.023107 7.045197 36 H 6.270544 7.329578 7.304650 6.205458 4.916319 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631823 9.740142 9.747501 8.640705 7.374712 43 H 8.487271 9.693082 9.916900 8.980085 7.666261 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073599 5.610186 6.085547 0.000000 35 H 10.098292 8.024344 6.979207 4.187779 0.000000 36 H 8.618718 6.901068 4.882458 3.961573 5.184235 37 H 6.628427 9.736953 9.759678 5.032446 7.664705 38 H 4.579120 11.772923 11.295740 6.813263 8.525023 39 H 2.673590 14.052622 13.176780 8.982293 9.940457 40 H 2.673766 13.255377 11.196528 8.610527 8.216881 41 H 4.593570 10.783067 8.885508 6.288010 6.415823 42 H 11.050023 5.198643 2.576485 4.789562 6.248642 43 H 11.272313 4.796764 3.545951 4.768960 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633914 2.243083 0.000000 39 H 8.333155 4.693645 2.450829 0.000000 40 H 6.514070 6.336645 4.950902 4.297927 0.000000 41 H 4.097611 4.789922 4.289912 4.949499 2.475390 42 H 2.495335 7.476806 8.882167 10.717057 8.887219 43 H 3.194340 6.906354 8.551025 10.577624 9.394313 41 42 43 41 H 0.000000 42 H 6.536255 0.000000 43 H 7.009986 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637636 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975749387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-108383.chk" B after Tr= 0.000117 -0.000077 0.000052 Rot= 1.000000 0.000002 -0.000000 -0.000004 Ang= 0.00 deg. B after Tr= 0.000046 -0.000041 0.000025 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001033 -0.000000038 -0.000000507 2 9 0.000000563 0.000001881 -0.000000501 3 9 0.000001301 -0.000000142 0.000000686 4 8 -0.000000408 -0.000000109 -0.000000252 5 1 -0.000000444 0.000000057 -0.000000218 6 7 0.000000874 -0.000000068 0.000000244 7 7 0.000000126 0.000000063 0.000000094 8 7 0.000000341 -0.000000382 0.000000253 9 7 -0.000000328 -0.000000253 0.000000081 10 7 -0.000000607 -0.000000623 -0.000000195 11 6 0.000000298 -0.000000141 0.000000259 12 6 0.000000924 -0.000000564 0.000000920 13 6 0.000000250 -0.000000716 0.000000316 14 6 0.000000071 -0.000000047 0.000000047 15 6 0.000000474 0.000000203 0.000000027 16 6 0.000000341 0.000000940 -0.000000148 17 6 0.000000815 0.000001356 -0.000000142 18 6 0.000001307 0.000001254 0.000000093 19 6 0.000001511 0.000000812 0.000000387 20 6 0.000001196 0.000000349 0.000000432 21 6 0.000000160 -0.000000270 0.000000260 22 6 -0.000000416 -0.000000101 -0.000000075 23 6 -0.000001147 0.000000146 -0.000000607 24 6 -0.000000692 -0.000000057 -0.000000349 25 6 -0.000000708 -0.000000186 -0.000000263 26 6 -0.000001168 -0.000000097 -0.000000571 27 6 -0.000001149 -0.000000106 -0.000000398 28 6 -0.000000706 -0.000000432 -0.000000118 29 6 -0.000000254 -0.000000485 0.000000157 30 6 -0.000000256 -0.000000519 0.000000016 31 6 -0.000000662 -0.000000449 -0.000000079 32 1 0.000000207 0.000000316 -0.000000075 33 1 0.000001235 -0.000000644 0.000000835 34 1 -0.000000095 0.000000967 -0.000000457 35 1 0.000001534 0.000001606 0.000000117 36 1 0.000000412 -0.000000558 0.000000394 37 1 -0.000001565 0.000000156 -0.000000815 38 1 -0.000001545 0.000000007 -0.000000736 39 1 -0.000001499 -0.000000133 -0.000000668 40 1 0.000000149 -0.000000661 0.000000322 41 1 0.000000110 -0.000000477 0.000000241 42 1 0.000000557 -0.000000857 0.000000630 43 1 -0.000000075 -0.000001002 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001881 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 0.000000180 RMS 0.000000039 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 114 DE= -2.32D-11 DEPred=-1.80D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00048 0.00200 0.00269 0.00344 0.00949 Eigenvalues --- 0.01227 0.01493 0.01528 0.01543 0.01826 Eigenvalues --- 0.01861 0.01943 0.01980 0.02048 0.02108 Eigenvalues --- 0.02128 0.02162 0.02170 0.02182 0.02211 Eigenvalues --- 0.02227 0.02235 0.02241 0.02253 0.02397 Eigenvalues --- 0.02454 0.02538 0.02587 0.02648 0.02853 Eigenvalues --- 0.02967 0.03694 0.04270 0.05271 0.05632 Eigenvalues --- 0.05742 0.05828 0.06499 0.06705 0.07424 Eigenvalues --- 0.07994 0.08182 0.09160 0.10483 0.12591 Eigenvalues --- 0.13041 0.14304 0.15784 0.15889 0.15929 Eigenvalues --- 0.15995 0.16002 0.16013 0.16021 0.16108 Eigenvalues --- 0.16853 0.17661 0.19955 0.20667 0.21146 Eigenvalues --- 0.22009 0.22635 0.22867 0.23083 0.23939 Eigenvalues --- 0.24265 0.24330 0.24385 0.24629 0.25009 Eigenvalues --- 0.25233 0.25780 0.26006 0.27213 0.28587 Eigenvalues --- 0.29320 0.30018 0.30927 0.31835 0.32354 Eigenvalues --- 0.33247 0.33777 0.34423 0.35025 0.35074 Eigenvalues --- 0.35280 0.35359 0.35393 0.35474 0.35487 Eigenvalues --- 0.35536 0.35659 0.35748 0.35864 0.35932 Eigenvalues --- 0.36081 0.36251 0.36604 0.40743 0.42454 Eigenvalues --- 0.42734 0.42937 0.43932 0.46058 0.46468 Eigenvalues --- 0.46887 0.47955 0.48415 0.49291 0.50031 Eigenvalues --- 0.51147 0.51789 0.52209 0.52941 0.53329 Eigenvalues --- 0.54802 0.56374 0.56562 0.59340 0.60656 Eigenvalues --- 0.65036 0.67517 1.33889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.61081007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35959 0.64041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.14000 0.00000 -0.00001 0.00000 -0.00001 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 -0.00000 0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00001 -0.00001 -0.00001 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00001 -0.00000 -3.02768 D22 1.18540 0.00000 0.00001 -0.00001 -0.00000 1.18539 D23 2.25190 -0.00000 0.00001 -0.00002 -0.00000 2.25189 D24 0.09527 0.00000 0.00001 -0.00002 -0.00000 0.09526 D25 -1.97484 0.00000 0.00001 -0.00002 -0.00000 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00001 -0.00000 0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00001 -0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 -0.00001 0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00001 -0.00001 0.00000 0.03128 D54 3.04261 0.00000 0.00001 -0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00001 -0.00001 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 0.00000 0.00001 -0.00001 0.00000 1.19204 D58 -2.07981 0.00000 0.00001 -0.00001 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09143 0.00000 0.00002 -0.00002 0.00000 -0.09143 D76 3.02309 0.00000 0.00002 -0.00002 0.00000 3.02309 D77 1.24749 0.00000 0.00002 -0.00002 0.00000 1.24749 D78 -1.92118 0.00000 0.00002 -0.00002 0.00000 -1.92118 D79 -2.68799 0.00000 0.00002 -0.00002 0.00000 -2.68799 D80 0.42652 0.00000 0.00002 -0.00002 -0.00000 0.42652 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13557 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14001 -0.00000 0.00001 0.00000 0.00001 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 3.14153 0.00000 0.00006 0.00001 0.00007 -3.14159 D86 -0.00008 0.00000 0.00006 0.00001 0.00007 -0.00000 D87 -0.00075 0.00000 0.00007 0.00001 0.00008 -0.00068 D88 3.14083 0.00000 0.00007 0.00001 0.00007 3.14091 D89 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00028 0.00000 0.00001 0.00000 0.00001 0.00029 D91 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14130 0.00000 0.00001 0.00000 0.00001 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00001 -0.00000 -0.00001 3.14118 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.725768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732440 5.276442 7.318764 2 9 0 -1.124402 7.878677 3.771741 3 9 0 3.833922 9.718405 3.960070 4 8 0 3.139082 5.677524 4.877587 5 1 0 3.376426 5.429723 3.957984 6 7 0 5.319159 7.406068 0.969669 7 7 0 4.495512 6.001708 2.519277 8 7 0 4.997234 7.113005 3.110252 9 7 0 2.016837 7.547589 8.471756 10 7 0 -0.447663 9.373953 15.437955 11 6 0 4.708896 6.227693 1.237370 12 6 0 5.478510 7.936214 2.169399 13 6 0 4.933968 7.260255 4.555044 14 6 0 3.530276 6.987457 5.059168 15 6 0 2.380726 8.044582 4.920320 16 6 0 1.044455 7.520385 4.566174 17 6 0 0.090676 8.348015 4.105427 18 6 0 0.283297 9.778573 4.194111 19 6 0 1.558783 10.217513 4.182689 20 6 0 2.589530 9.395961 4.384066 21 6 0 3.039317 7.615323 6.291256 22 6 0 2.290194 6.928051 7.363104 23 6 0 1.089555 5.482294 8.895304 24 6 0 1.332988 6.743731 9.357239 25 6 0 0.942551 7.293530 10.668603 26 6 0 0.246905 6.522312 11.606534 27 6 0 -0.112779 7.051948 12.832769 28 6 0 0.221321 8.374062 13.142953 29 6 0 0.915996 9.154758 12.215144 30 6 0 1.270553 8.614371 10.991013 31 6 0 -0.148921 8.927354 14.412696 32 1 0 4.414274 5.518367 0.477287 33 1 0 5.925150 8.892219 2.399021 34 1 0 0.837597 6.466760 4.694176 35 1 0 -0.579360 10.398771 4.431470 36 1 0 3.646315 8.420494 6.691195 37 1 0 0.579830 4.667494 9.386906 38 1 0 -0.019827 5.496004 11.383255 39 1 0 -0.651472 6.446412 13.552197 40 1 0 1.174764 10.179376 12.455830 41 1 0 1.808585 9.212725 10.266901 42 1 0 5.278481 8.256969 4.810773 43 1 0 5.595318 6.522929 5.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952150 5.291979 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127330 4.313015 0.981533 0.000000 6 N 7.596767 7.042332 4.061443 4.797126 4.075558 7 N 5.585308 6.055998 4.040720 2.739822 1.910340 8 N 5.634130 6.204696 2.977179 2.938845 2.485781 9 N 2.562885 5.662786 5.326307 4.204120 5.167976 10 N 9.352203 11.781103 12.255304 11.749456 12.726757 11 C 6.837217 6.570856 4.512620 4.002272 3.132726 12 C 6.900970 6.794796 3.014527 4.231889 3.728309 13 C 4.671558 6.140021 2.758006 2.414681 2.476543 14 C 3.356422 4.910984 2.959441 1.379105 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958884 16 C 3.617369 2.337399 3.602746 2.807237 3.190431 17 C 4.738722 1.344633 3.988858 4.125595 4.397081 18 C 5.668567 2.402002 3.558839 5.043932 5.341881 19 C 5.854854 3.583086 2.339857 4.857132 5.126134 20 C 5.130058 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045894 4.663670 2.908990 3.875529 23 C 1.714979 6.074139 7.059230 4.514502 5.441477 24 C 2.543202 6.206824 6.650775 4.946318 5.920660 25 C 3.989234 7.223669 7.697043 6.400945 7.377665 26 C 4.705739 8.068717 9.030511 7.372726 8.335945 27 C 6.079597 9.154731 10.070314 8.703365 9.673054 28 C 6.767562 9.480294 9.959091 9.170655 10.148274 29 C 6.299400 8.779673 8.773724 8.418610 9.386708 30 C 4.984026 7.641658 7.564649 7.034944 8.002510 31 C 8.197106 10.736909 11.213661 10.596729 11.574217 32 H 7.352318 6.863048 5.486975 4.584113 3.633213 33 H 7.406520 7.253124 2.737278 4.923386 4.573318 34 H 3.017626 2.587245 4.482195 2.439952 2.839555 35 H 6.318160 2.661426 4.490231 6.026277 6.368977 36 H 3.733875 5.619299 3.029656 3.327213 4.060541 37 H 2.444696 6.689259 8.096380 5.282414 6.154278 38 H 4.431561 8.051855 9.369297 7.234319 8.165389 39 H 6.775511 9.896079 11.083033 9.497808 10.454977 40 H 7.123146 9.273229 8.914122 9.030780 9.980977 41 H 4.918499 7.250462 6.643330 6.581229 7.521414 42 H 5.267634 6.497661 2.224015 3.351869 3.512603 43 H 4.666449 6.967226 3.798649 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149582 0.000000 10 N 15.699048 14.237249 13.664958 7.611655 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602780 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483228 2.890403 2.442540 3.774918 11.368315 15 C 4.964849 3.796138 3.315162 3.604457 10.972131 16 C 5.587576 4.290218 4.232037 4.024902 11.129140 17 C 6.169058 5.236756 5.156543 4.838968 11.391600 18 C 6.433173 5.900215 5.522790 5.126470 11.274841 19 C 5.689301 5.400401 4.755107 5.072909 11.463788 20 C 4.802984 4.316383 3.554087 4.522573 11.463573 21 C 5.793164 4.353399 3.768893 2.409281 9.945547 22 C 7.090778 5.402240 5.044703 1.299100 8.870261 23 C 9.187281 7.247349 7.169101 2.303191 7.766230 24 C 9.310187 7.570330 7.251753 1.377650 6.860313 25 C 10.641272 8.983533 8.579144 2.458612 5.385868 26 C 11.817431 10.044896 9.751993 3.743086 4.826393 27 C 13.052374 11.344931 10.983774 4.878459 3.505831 28 C 13.233057 11.694412 11.182786 5.072180 2.591208 29 C 12.202723 10.805762 10.184513 4.219928 3.506298 30 C 10.875593 9.433805 8.845826 2.835775 4.827477 31 C 14.592093 13.098992 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345819 14.520972 34 H 5.902427 4.280982 4.497669 4.102306 11.204127 35 H 7.465444 6.981761 6.606079 5.585104 11.054877 36 H 6.046762 4.896587 4.044461 2.566624 9.704409 37 H 10.040463 8.017296 8.055456 3.346257 7.734448 38 H 11.857313 9.960629 9.809596 4.102905 5.626911 39 H 13.960279 12.182551 11.890604 5.843231 3.488283 40 H 12.521946 11.278979 10.552428 4.848529 3.489132 41 H 10.100825 8.806583 8.111346 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151319 2.778061 2.083235 5.078770 12.379485 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144342 2.695856 1.567883 0.000000 16 C 5.116652 5.057498 3.898219 2.589665 1.478453 17 C 5.835193 5.739908 4.984261 3.819894 2.449582 18 C 6.398203 5.872307 5.301032 4.368240 2.816614 19 C 5.875099 4.962048 4.502877 3.884361 2.437483 20 C 4.942806 3.921966 3.175983 2.672388 1.468807 21 C 5.500435 4.800243 2.594265 1.467412 1.580338 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064530 4.789424 4.902340 24 C 8.808822 8.382864 6.024529 4.833312 4.740909 25 C 10.211245 9.655280 7.301242 6.185125 5.972870 26 C 11.292287 10.882478 8.499214 7.339271 7.181640 27 C 12.584960 12.072774 9.697102 8.585155 8.355222 28 C 12.903028 12.175739 9.859097 8.844175 8.507836 29 C 11.977701 11.100376 8.854963 7.920836 7.522790 30 C 10.613764 9.797329 7.528342 6.552861 6.197616 31 C 14.299503 13.511056 11.215538 10.236610 9.863245 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879963 4.054617 4.431521 34 H 5.195538 5.483782 4.174835 2.766743 2.218538 35 H 7.454249 6.919461 6.345262 5.377748 3.813567 36 H 5.973414 4.902867 2.750882 2.174988 2.208851 37 H 9.268137 9.315256 7.001987 5.728585 5.882035 38 H 11.217628 11.003702 8.618418 7.404171 7.350335 39 H 13.432660 13.014003 10.621123 9.482157 9.287501 40 H 12.408052 11.373859 9.223628 8.393295 7.924367 41 H 9.942568 8.981501 6.797461 5.919166 5.502529 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892957 3.180769 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647707 22 C 3.118580 4.179311 4.711224 4.633634 3.880058 23 C 4.785104 5.670365 6.419445 6.697105 6.157758 24 C 4.862176 5.630151 6.080297 6.236515 5.774572 25 C 6.107495 6.701710 6.966283 7.141184 6.828482 26 C 7.155341 7.721672 8.096207 8.395774 8.118485 27 C 8.360336 8.825400 9.067401 9.361560 9.174827 28 C 8.658374 9.038507 9.058601 9.245185 9.130761 29 C 7.822686 8.191428 8.070094 8.127912 8.011534 30 C 6.521233 6.991019 6.966198 7.000458 6.782502 31 C 10.017869 10.326318 10.263082 10.451498 10.406350 32 H 5.664164 6.313779 7.002079 6.630672 5.798996 33 H 5.513590 6.103202 5.986525 4.899290 3.914144 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403374 3.725544 2.718672 37 H 5.620883 6.455969 7.292200 7.671046 7.171172 38 H 7.190508 7.817478 8.373534 8.754017 8.426568 39 H 9.207508 9.664800 9.977518 10.338961 10.161622 40 H 8.326697 8.617329 8.319336 8.282137 8.232173 41 H 5.995515 6.454665 6.286928 6.171681 5.937272 42 H 4.304575 5.236328 5.258081 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010787 6.458559 8.787051 8.609342 9.786118 34 H 2.952531 3.073435 4.322284 4.697477 6.032275 35 H 4.929626 5.373520 6.847105 6.424920 7.131659 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148527 6.475285 6.207025 7.351372 43 H 3.057996 4.073608 6.035690 6.087511 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247793 13.643861 12.776485 11.402046 33 H 11.074170 12.194519 12.175148 11.023467 9.775725 34 H 6.937774 8.214765 8.683284 7.987267 6.667071 35 H 8.197024 9.055427 8.979447 8.023044 7.045131 36 H 6.270538 7.329572 7.304650 6.205464 4.916326 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740132 9.747502 8.640718 7.374726 43 H 8.487250 9.693064 9.916902 8.980107 7.666285 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461945 4.166375 0.000000 34 H 10.073598 5.610189 6.085539 0.000000 35 H 10.098278 8.024356 6.979198 4.187780 0.000000 36 H 8.618718 6.901069 4.882456 3.961573 5.184233 37 H 6.628427 9.736954 9.759677 5.032447 7.664699 38 H 4.579120 11.772931 11.295729 6.813320 8.525111 39 H 2.673591 14.052628 13.176771 8.982332 9.940524 40 H 2.673766 13.255374 11.196533 8.610487 8.216778 41 H 4.593569 10.783063 8.885515 6.287958 6.415703 42 H 11.050024 5.198644 2.576485 4.789561 6.248639 43 H 11.272315 4.796762 3.545954 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633902 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514080 6.336646 4.950902 4.297927 0.000000 41 H 4.097628 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882145 10.717040 8.887240 43 H 3.194339 6.906357 8.550985 10.577595 9.394348 41 42 43 41 H 0.000000 42 H 6.536282 0.000000 43 H 7.010031 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976130955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000057 0.000042 -0.000028 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2342 42. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000975 0.000000090 -0.000000522 2 9 0.000000573 0.000001906 -0.000000475 3 9 0.000001332 -0.000000100 0.000000675 4 8 -0.000000431 0.000000016 -0.000000231 5 1 -0.000000395 0.000000060 -0.000000204 6 7 0.000000888 -0.000000129 0.000000401 7 7 0.000000046 -0.000000052 0.000000083 8 7 0.000000388 -0.000000477 0.000000318 9 7 -0.000000281 -0.000000271 -0.000000049 10 7 -0.000000633 -0.000000593 -0.000000146 11 6 0.000000377 0.000000024 0.000000194 12 6 0.000000916 -0.000000467 0.000000682 13 6 0.000000220 -0.000000656 0.000000387 14 6 -0.000000015 -0.000000262 0.000000142 15 6 0.000000536 0.000000348 0.000000157 16 6 0.000000327 0.000000905 -0.000000219 17 6 0.000000876 0.000001387 -0.000000168 18 6 0.000001333 0.000001276 0.000000115 19 6 0.000001468 0.000000744 0.000000426 20 6 0.000001101 0.000000268 0.000000354 21 6 0.000000131 -0.000000227 0.000000128 22 6 -0.000000327 -0.000000111 -0.000000087 23 6 -0.000001142 0.000000051 -0.000000538 24 6 -0.000000739 -0.000000092 -0.000000326 25 6 -0.000000722 -0.000000222 -0.000000250 26 6 -0.000001167 -0.000000114 -0.000000491 27 6 -0.000001145 -0.000000152 -0.000000457 28 6 -0.000000696 -0.000000391 -0.000000127 29 6 -0.000000240 -0.000000532 0.000000135 30 6 -0.000000253 -0.000000412 0.000000050 31 6 -0.000000646 -0.000000483 -0.000000113 32 1 0.000000180 0.000000321 -0.000000048 33 1 0.000001242 -0.000000664 0.000000831 34 1 -0.000000104 0.000000957 -0.000000424 35 1 0.000001540 0.000001581 0.000000094 36 1 0.000000356 -0.000000566 0.000000403 37 1 -0.000001585 0.000000162 -0.000000806 38 1 -0.000001578 0.000000027 -0.000000760 39 1 -0.000001537 -0.000000117 -0.000000679 40 1 0.000000167 -0.000000662 0.000000331 41 1 0.000000133 -0.000000497 0.000000250 42 1 0.000000603 -0.000000852 0.000000626 43 1 -0.000000123 -0.000001021 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000017 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 115 DE= 0.00D+00 DEPred=-1.73D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00201 0.00289 0.00353 0.00946 Eigenvalues --- 0.01218 0.01493 0.01530 0.01543 0.01826 Eigenvalues --- 0.01861 0.01942 0.01980 0.02046 0.02108 Eigenvalues --- 0.02128 0.02156 0.02171 0.02184 0.02211 Eigenvalues --- 0.02227 0.02235 0.02243 0.02254 0.02398 Eigenvalues --- 0.02454 0.02538 0.02587 0.02649 0.02858 Eigenvalues --- 0.02973 0.03695 0.04272 0.05274 0.05626 Eigenvalues --- 0.05744 0.05831 0.06498 0.06705 0.07429 Eigenvalues --- 0.08009 0.08193 0.09168 0.10481 0.12585 Eigenvalues --- 0.13026 0.14388 0.15779 0.15888 0.15929 Eigenvalues --- 0.15995 0.16002 0.16014 0.16022 0.16109 Eigenvalues --- 0.16850 0.17665 0.19974 0.20652 0.21151 Eigenvalues --- 0.22006 0.22643 0.22870 0.23083 0.23933 Eigenvalues --- 0.24250 0.24333 0.24393 0.24619 0.25009 Eigenvalues --- 0.25233 0.25791 0.26006 0.27199 0.28599 Eigenvalues --- 0.29364 0.30021 0.30894 0.31812 0.32385 Eigenvalues --- 0.33256 0.33790 0.34425 0.35027 0.35079 Eigenvalues --- 0.35287 0.35360 0.35394 0.35474 0.35487 Eigenvalues --- 0.35536 0.35657 0.35751 0.35864 0.35931 Eigenvalues --- 0.36077 0.36249 0.36614 0.40743 0.42459 Eigenvalues --- 0.42748 0.43040 0.43768 0.46061 0.46465 Eigenvalues --- 0.46892 0.47970 0.48420 0.49287 0.50023 Eigenvalues --- 0.51133 0.51776 0.52213 0.52904 0.53286 Eigenvalues --- 0.54796 0.56370 0.56533 0.59324 0.60652 Eigenvalues --- 0.65032 0.67530 1.34717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-3.85828728D-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: 0.65244 0.34756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00001 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00000 0.00000 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 0.00000 0.00000 3.04261 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 -0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07980 0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 -0.00000 0.00001 0.00001 -0.09142 D76 3.02309 0.00000 -0.00000 0.00001 0.00001 3.02309 D77 1.24749 0.00000 -0.00000 0.00001 0.00001 1.24750 D78 -1.92118 0.00000 -0.00000 0.00001 0.00001 -1.92118 D79 -2.68799 0.00000 -0.00000 0.00001 0.00001 -2.68799 D80 0.42652 0.00000 0.00000 0.00001 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14159 -0.00000 -0.00003 0.00000 -0.00002 3.14158 D86 -0.00000 -0.00000 -0.00002 0.00000 -0.00002 -0.00003 D87 -0.00068 -0.00000 -0.00003 0.00000 -0.00003 -0.00070 D88 3.14091 -0.00000 -0.00003 0.00000 -0.00003 3.14088 D89 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.877385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732458 5.276437 7.318771 2 9 0 -1.124405 7.878668 3.771754 3 9 0 3.833916 9.718404 3.960063 4 8 0 3.139087 5.677524 4.877588 5 1 0 3.376428 5.429724 3.957984 6 7 0 5.319157 7.406070 0.969665 7 7 0 4.495507 6.001713 2.519273 8 7 0 4.997233 7.113008 3.110248 9 7 0 2.016840 7.547590 8.471756 10 7 0 -0.447674 9.373957 15.437949 11 6 0 4.708891 6.227697 1.237366 12 6 0 5.478511 7.936215 2.169396 13 6 0 4.933969 7.260258 4.555040 14 6 0 3.530279 6.987458 5.059167 15 6 0 2.380727 8.044580 4.920322 16 6 0 1.044455 7.520380 4.566180 17 6 0 0.090673 8.348008 4.105436 18 6 0 0.283291 9.778567 4.194119 19 6 0 1.558776 10.217509 4.182692 20 6 0 2.589526 9.395959 4.384065 21 6 0 3.039321 7.615324 6.291257 22 6 0 2.290201 6.928050 7.363106 23 6 0 1.089571 5.482290 8.895310 24 6 0 1.332994 6.743730 9.357241 25 6 0 0.942552 7.293531 10.668602 26 6 0 0.246884 6.522320 11.606523 27 6 0 -0.112802 7.051957 12.832757 28 6 0 0.221316 8.374064 13.142949 29 6 0 0.916012 9.154753 12.215150 30 6 0 1.270572 8.614365 10.991020 31 6 0 -0.148929 8.927357 14.412691 32 1 0 4.414266 5.518373 0.477283 33 1 0 5.925154 8.892219 2.399016 34 1 0 0.837600 6.466755 4.694183 35 1 0 -0.579366 10.398764 4.431481 36 1 0 3.646319 8.420495 6.691194 37 1 0 0.579852 4.667488 9.386915 38 1 0 -0.019863 5.496019 11.383237 39 1 0 -0.651513 6.446428 13.552178 40 1 0 1.174794 10.179366 12.455843 41 1 0 1.808620 9.212714 10.266916 42 1 0 5.278480 8.256973 4.810768 43 1 0 5.595322 6.522934 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245436 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845848 4.923949 4.201589 0.000000 5 H 3.744466 5.127329 4.313013 0.981533 0.000000 6 N 7.596768 7.042339 4.061442 4.797128 4.075560 7 N 5.585306 6.055995 4.040714 2.739821 1.910339 8 N 5.634129 6.204697 2.977176 2.938845 2.485782 9 N 2.562885 5.662777 5.326309 4.204121 5.167976 10 N 9.352203 11.781085 12.255306 11.749456 12.726757 11 C 6.837217 6.570858 4.512616 4.002273 3.132727 12 C 6.900971 6.794804 3.014528 4.231890 3.728311 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617373 2.337399 3.602746 2.807237 3.190430 17 C 4.738726 1.344633 3.988858 4.125595 4.397080 18 C 5.668571 2.402002 3.558839 5.043932 5.341880 19 C 5.854856 3.583086 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663671 2.908990 3.875529 23 C 1.714979 6.074137 7.059231 4.514501 5.441477 24 C 2.543202 6.206815 6.650776 4.946318 5.920660 25 C 3.989234 7.223656 7.697044 6.400945 7.377664 26 C 4.705739 8.068688 9.030509 7.372726 8.335944 27 C 6.079597 9.154702 10.070313 8.703365 9.673054 28 C 6.767562 9.480278 9.959092 9.170655 10.148274 29 C 6.299400 8.779671 8.773729 8.418610 9.386708 30 C 4.984026 7.641660 7.564654 7.034944 8.002510 31 C 8.197106 10.736892 11.213663 10.596729 11.574217 32 H 7.352318 6.863047 5.486969 4.584113 3.633214 33 H 7.406522 7.253136 2.737285 4.923388 4.573320 34 H 3.017629 2.587245 4.482195 2.439952 2.839555 35 H 6.318164 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282413 6.154277 38 H 4.431561 8.051813 9.369293 7.234320 8.165389 39 H 6.775511 9.896041 11.083030 9.497809 10.454977 40 H 7.123146 9.273237 8.914128 9.030780 9.980977 41 H 4.918499 7.250479 6.643338 6.581229 7.521414 42 H 5.267632 6.497661 2.224016 3.351869 3.512604 43 H 4.666445 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237249 13.664959 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323454 14 C 4.483229 2.890401 2.442540 3.774918 11.368316 15 C 4.964852 3.796134 3.315162 3.604455 10.972127 16 C 5.587581 4.290214 4.232038 4.024897 11.129131 17 C 6.169064 5.236752 5.156544 4.838960 11.391587 18 C 6.433179 5.900211 5.522791 5.126463 11.274828 19 C 5.689305 5.400396 4.755107 5.072904 11.463780 20 C 4.802986 4.316378 3.554086 4.522571 11.463569 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044896 9.751995 3.743085 4.826393 27 C 13.052376 11.344931 10.983777 4.878459 3.505831 28 C 13.233058 11.694411 11.182787 5.072180 2.591208 29 C 12.202725 10.805761 10.184513 4.219928 3.506298 30 C 10.875595 9.433803 8.845826 2.835775 4.827476 31 C 14.592095 13.098991 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520977 34 H 5.902432 4.280979 4.497670 4.102300 11.204118 35 H 7.465451 6.981756 6.606080 5.585095 11.054859 36 H 6.046763 4.896586 4.044461 2.566625 9.704411 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960629 9.809600 4.102905 5.626910 39 H 13.960280 12.182551 11.890607 5.843231 3.488282 40 H 12.521948 11.278977 10.552427 4.848529 3.489132 41 H 10.100827 8.806580 8.111344 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123261 43 H 4.151318 2.778063 2.083235 5.078772 12.379490 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057504 3.898219 2.589665 1.478453 17 C 5.835193 5.739915 4.984261 3.819894 2.449582 18 C 6.398202 5.872314 5.301032 4.368240 2.816614 19 C 5.875097 4.962054 4.502877 3.884361 2.437482 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064529 4.789423 4.902340 24 C 8.808821 8.382867 6.024530 4.833312 4.740907 25 C 10.211245 9.655282 7.301244 6.185125 5.972867 26 C 11.292286 10.882481 8.499220 7.339271 7.181632 27 C 12.584960 12.072778 9.697107 8.585156 8.355215 28 C 12.903028 12.175742 9.859100 8.844176 8.507832 29 C 11.977701 11.100379 8.854963 7.920836 7.522791 30 C 10.613764 9.797331 7.528341 6.552861 6.197618 31 C 14.299502 13.511060 11.215541 10.236610 9.863241 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195539 5.483787 4.174835 2.766743 2.218538 35 H 7.454249 6.919468 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217627 11.003706 8.618426 7.404172 7.350324 39 H 13.432660 13.014007 10.621130 9.482158 9.287491 40 H 12.408052 11.373861 9.223626 8.393295 7.924371 41 H 9.942568 8.981502 6.797457 5.919166 5.502537 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179309 4.711222 4.633633 3.880059 23 C 4.785103 5.670364 6.419445 6.697105 6.157759 24 C 4.862171 5.630144 6.080291 6.236512 5.774571 25 C 6.107488 6.701700 6.966273 7.141178 6.828480 26 C 7.155325 7.721648 8.096185 8.395758 8.118477 27 C 8.360320 8.825377 9.067379 9.361545 9.174820 28 C 8.658366 9.038495 9.058589 9.245177 9.130758 29 C 7.822686 8.191427 8.070094 8.127914 8.011536 30 C 6.521235 6.991021 6.966201 7.000462 6.782506 31 C 10.017861 10.326305 10.263069 10.451490 10.406347 32 H 5.664163 6.313778 7.002076 6.630668 5.798991 33 H 5.513598 6.103212 5.986537 4.899300 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620884 6.455970 7.292201 7.671047 7.171174 38 H 7.190485 7.817445 8.373502 8.753995 8.426556 39 H 9.207488 9.664770 9.977488 10.338941 10.161612 40 H 8.326702 8.617336 8.319345 8.282145 8.232180 41 H 5.995526 6.454680 6.286945 6.171695 5.937283 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911781 33 H 5.010791 6.458562 8.787053 8.609345 9.786122 34 H 2.952530 3.073433 4.322282 4.697471 6.032268 35 H 4.929625 5.373518 6.847103 6.424912 7.131647 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351375 43 H 3.057996 4.073608 6.035689 6.087514 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247791 13.643859 12.776484 11.402046 33 H 11.074175 12.194524 12.175153 11.023471 9.775728 34 H 6.937758 8.214750 8.683276 7.987266 6.667072 35 H 8.196996 9.055398 8.979431 8.023043 7.045133 36 H 6.270541 7.329576 7.304652 6.205465 4.916326 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631817 9.740138 9.747505 8.640717 7.374725 43 H 8.487260 9.693075 9.916907 8.980106 7.666282 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073589 5.610188 6.085547 0.000000 35 H 10.098261 8.024354 6.979209 4.187780 0.000000 36 H 8.618720 6.901069 4.882459 3.961573 5.184231 37 H 6.628427 9.736954 9.759679 5.032447 7.664700 38 H 4.579120 11.772928 11.295735 6.813296 8.525072 39 H 2.673591 14.052625 13.176777 8.982312 9.940486 40 H 2.673766 13.255374 11.196536 8.610490 8.216787 41 H 4.593569 10.783063 8.885517 6.287967 6.415722 42 H 11.050027 5.198643 2.576485 4.789561 6.248638 43 H 11.272321 4.796764 3.545950 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633907 2.243084 0.000000 39 H 8.333150 4.693645 2.450829 0.000000 40 H 6.514080 6.336645 4.950902 4.297927 0.000000 41 H 4.097625 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476806 8.882154 10.717048 8.887238 43 H 3.194339 6.906355 8.551001 10.577608 9.394344 41 42 43 41 H 0.000000 42 H 6.536277 0.000000 43 H 7.010022 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977627375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000024 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2133 426. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001019 0.000000106 -0.000000520 2 9 0.000000602 0.000001922 -0.000000480 3 9 0.000001241 -0.000000139 0.000000697 4 8 -0.000000457 -0.000000015 -0.000000197 5 1 -0.000000397 0.000000073 -0.000000220 6 7 0.000000861 -0.000000153 0.000000493 7 7 0.000000087 -0.000000135 0.000000078 8 7 0.000000410 -0.000000409 0.000000378 9 7 -0.000000258 -0.000000252 -0.000000013 10 7 -0.000000614 -0.000000594 -0.000000149 11 6 0.000000363 0.000000056 0.000000119 12 6 0.000000887 -0.000000429 0.000000581 13 6 0.000000258 -0.000000672 0.000000377 14 6 0.000000054 -0.000000197 0.000000094 15 6 0.000000463 0.000000353 0.000000084 16 6 0.000000393 0.000000890 -0.000000164 17 6 0.000000732 0.000001314 -0.000000186 18 6 0.000001286 0.000001280 0.000000086 19 6 0.000001616 0.000000762 0.000000409 20 6 0.000001199 0.000000306 0.000000418 21 6 0.000000121 -0.000000228 0.000000139 22 6 -0.000000339 -0.000000144 -0.000000103 23 6 -0.000001194 0.000000060 -0.000000578 24 6 -0.000000707 -0.000000122 -0.000000274 25 6 -0.000000727 -0.000000221 -0.000000236 26 6 -0.000001143 -0.000000115 -0.000000535 27 6 -0.000001163 -0.000000360 -0.000000499 28 6 -0.000000654 -0.000000435 -0.000000246 29 6 -0.000000169 -0.000000421 -0.000000026 30 6 -0.000000263 -0.000000437 0.000000014 31 6 -0.000000749 -0.000000366 0.000000171 32 1 0.000000201 0.000000308 -0.000000025 33 1 0.000001239 -0.000000663 0.000000847 34 1 -0.000000103 0.000000957 -0.000000427 35 1 0.000001501 0.000001595 0.000000099 36 1 0.000000374 -0.000000560 0.000000399 37 1 -0.000001583 0.000000180 -0.000000814 38 1 -0.000001524 0.000000035 -0.000000719 39 1 -0.000001493 -0.000000135 -0.000000625 40 1 0.000000121 -0.000000620 0.000000337 41 1 0.000000072 -0.000000481 0.000000246 42 1 0.000000601 -0.000000866 0.000000624 43 1 -0.000000129 -0.000001028 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 RMS 0.000000651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000049 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 116 DE= 1.36D-11 DEPred=-3.88D-12 R=-3.52D+00 Trust test=-3.52D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00202 0.00260 0.00340 0.00945 Eigenvalues --- 0.01197 0.01486 0.01528 0.01540 0.01826 Eigenvalues --- 0.01861 0.01947 0.01979 0.02046 0.02108 Eigenvalues --- 0.02128 0.02158 0.02170 0.02180 0.02211 Eigenvalues --- 0.02227 0.02235 0.02242 0.02253 0.02392 Eigenvalues --- 0.02453 0.02536 0.02587 0.02648 0.02831 Eigenvalues --- 0.02966 0.03696 0.04315 0.05272 0.05629 Eigenvalues --- 0.05742 0.05820 0.06496 0.06700 0.07427 Eigenvalues --- 0.07987 0.08177 0.09142 0.10405 0.12565 Eigenvalues --- 0.13026 0.14180 0.15773 0.15887 0.15930 Eigenvalues --- 0.15991 0.16002 0.16014 0.16023 0.16108 Eigenvalues --- 0.16826 0.17664 0.19895 0.20642 0.21147 Eigenvalues --- 0.22006 0.22650 0.22852 0.23025 0.23934 Eigenvalues --- 0.24265 0.24327 0.24395 0.24627 0.25009 Eigenvalues --- 0.25226 0.25778 0.26001 0.27189 0.28597 Eigenvalues --- 0.29347 0.30008 0.30894 0.31804 0.32355 Eigenvalues --- 0.33241 0.33757 0.34423 0.35025 0.35077 Eigenvalues --- 0.35268 0.35360 0.35390 0.35474 0.35485 Eigenvalues --- 0.35516 0.35649 0.35748 0.35863 0.35927 Eigenvalues --- 0.36071 0.36248 0.36562 0.40773 0.42468 Eigenvalues --- 0.42733 0.42931 0.43805 0.46052 0.46448 Eigenvalues --- 0.46893 0.47942 0.48411 0.49288 0.50005 Eigenvalues --- 0.51119 0.51775 0.52158 0.52971 0.53251 Eigenvalues --- 0.54777 0.56377 0.56509 0.59335 0.60646 Eigenvalues --- 0.65034 0.67361 1.34052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-6.47306543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14198 0.85802 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00001 0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00001 0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00001 0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 -0.00000 0.03128 D54 3.04261 0.00000 -0.00000 0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 -0.00001 0.00001 0.00000 -0.09142 D76 3.02309 -0.00000 -0.00001 0.00001 0.00000 3.02309 D77 1.24750 0.00000 -0.00001 0.00001 0.00000 1.24750 D78 -1.92118 0.00000 -0.00000 0.00001 0.00000 -1.92118 D79 -2.68799 0.00000 -0.00001 0.00001 0.00000 -2.68798 D80 0.42653 0.00000 -0.00001 0.00001 0.00000 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 3.14158 0.00000 0.00002 -0.00000 0.00002 -3.14159 D86 -0.00003 0.00000 0.00002 -0.00000 0.00002 -0.00001 D87 -0.00070 0.00000 0.00002 -0.00000 0.00002 -0.00068 D88 3.14088 0.00000 0.00002 -0.00000 0.00002 3.14090 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.888897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276438 7.318769 2 9 0 -1.124403 7.878681 3.771754 3 9 0 3.833923 9.718403 3.960067 4 8 0 3.139083 5.677523 4.877586 5 1 0 3.376423 5.429723 3.957982 6 7 0 5.319156 7.406068 0.969666 7 7 0 4.495505 6.001710 2.519273 8 7 0 4.997232 7.113004 3.110248 9 7 0 2.016840 7.547589 8.471756 10 7 0 -0.447678 9.373957 15.437948 11 6 0 4.708888 6.227695 1.237365 12 6 0 5.478511 7.936212 2.169396 13 6 0 4.933969 7.260253 4.555040 14 6 0 3.530278 6.987456 5.059167 15 6 0 2.380729 8.044582 4.920323 16 6 0 1.044455 7.520386 4.566180 17 6 0 0.090676 8.348017 4.105436 18 6 0 0.283299 9.778575 4.194121 19 6 0 1.558785 10.217514 4.182694 20 6 0 2.589532 9.395961 4.384068 21 6 0 3.039322 7.615322 6.291257 22 6 0 2.290200 6.928049 7.363105 23 6 0 1.089567 5.482291 8.895308 24 6 0 1.332992 6.743729 9.357240 25 6 0 0.942552 7.293530 10.668602 26 6 0 0.246904 6.522312 11.606532 27 6 0 -0.112783 7.051949 12.832766 28 6 0 0.221314 8.374063 13.142949 29 6 0 0.915991 9.154759 12.215140 30 6 0 1.270551 8.614371 10.991011 31 6 0 -0.148932 8.927357 14.412690 32 1 0 4.414262 5.518372 0.477282 33 1 0 5.925155 8.892215 2.399018 34 1 0 0.837597 6.466761 4.694182 35 1 0 -0.579357 10.398774 4.431482 36 1 0 3.646322 8.420492 6.691196 37 1 0 0.579845 4.667489 9.386911 38 1 0 -0.019826 5.496004 11.383254 39 1 0 -0.651478 6.446414 13.552193 40 1 0 1.174757 10.179378 12.455827 41 1 0 1.808584 9.212726 10.266900 42 1 0 5.278483 8.256967 4.810770 43 1 0 5.595320 6.522927 5.016545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596767 7.042337 4.061442 4.797127 4.075559 7 N 5.585306 6.055996 4.040716 2.739821 1.910339 8 N 5.634128 6.204697 2.977177 2.938845 2.485781 9 N 2.562885 5.662777 5.326309 4.204121 5.167976 10 N 9.352203 11.781082 12.255305 11.749456 12.726757 11 C 6.837216 6.570857 4.512617 4.002273 3.132727 12 C 6.900970 6.794802 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617374 2.337399 3.602746 2.807237 3.190431 17 C 4.738728 1.344633 3.988858 4.125595 4.397080 18 C 5.668573 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583086 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663671 2.908990 3.875529 23 C 1.714979 6.074138 7.059231 4.514501 5.441476 24 C 2.543202 6.206816 6.650776 4.946318 5.920660 25 C 3.989234 7.223657 7.697044 6.400945 7.377664 26 C 4.705739 8.068703 9.030511 7.372726 8.335944 27 C 6.079597 9.154714 10.070315 8.703365 9.673053 28 C 6.767562 9.480277 9.959092 9.170655 10.148274 29 C 6.299400 8.779656 8.773726 8.418611 9.386708 30 C 4.984026 7.641644 7.564650 7.034945 8.002511 31 C 8.197106 10.736889 11.213662 10.596729 11.574217 32 H 7.352318 6.863047 5.486971 4.584113 3.633214 33 H 7.406521 7.253132 2.737282 4.923387 4.573319 34 H 3.017630 2.587245 4.482195 2.439952 2.839555 35 H 6.318166 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282412 6.154277 38 H 4.431560 8.051842 9.369297 7.234318 8.165388 39 H 6.775511 9.896062 11.083033 9.497808 10.454977 40 H 7.123146 9.273212 8.914123 9.030780 9.980977 41 H 4.918499 7.250449 6.643331 6.581230 7.521414 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699049 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323455 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964851 3.796136 3.315162 3.604454 10.972126 16 C 5.587580 4.290215 4.232037 4.024897 11.129129 17 C 6.169062 5.236753 5.156544 4.838960 11.391585 18 C 6.433176 5.900212 5.522790 5.126463 11.274826 19 C 5.689303 5.400398 4.755107 5.072905 11.463778 20 C 4.802985 4.316379 3.554086 4.522571 11.463568 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044895 9.751994 3.743086 4.826393 27 C 13.052375 11.344931 10.983776 4.878459 3.505831 28 C 13.233058 11.694411 11.182788 5.072180 2.591208 29 C 12.202725 10.805762 10.184515 4.219928 3.506298 30 C 10.875595 9.433805 8.845828 2.835775 4.827477 31 C 14.592094 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902431 4.280980 4.497670 4.102300 11.204116 35 H 7.465448 6.981757 6.606079 5.585097 11.054857 36 H 6.046762 4.896586 4.044461 2.566625 9.704412 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960628 9.809596 4.102905 5.626911 39 H 13.960280 12.182550 11.890605 5.843231 3.488282 40 H 12.521948 11.278979 10.552431 4.848529 3.489132 41 H 10.100827 8.806582 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123263 43 H 4.151318 2.778062 2.083235 5.078773 12.379492 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567883 0.000000 16 C 5.116652 5.057502 3.898219 2.589665 1.478453 17 C 5.835193 5.739913 4.984261 3.819894 2.449582 18 C 6.398202 5.872311 5.301032 4.368240 2.816614 19 C 5.875097 4.962052 4.502877 3.884361 2.437483 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808821 8.382866 6.024529 4.833311 4.740907 25 C 10.211245 9.655282 7.301244 6.185125 5.972867 26 C 11.292286 10.882480 8.499216 7.339271 7.181637 27 C 12.584960 12.072777 9.697105 8.585155 8.355218 28 C 12.903028 12.175742 9.859100 8.844176 8.507832 29 C 11.977701 11.100380 8.854967 7.920837 7.522786 30 C 10.613764 9.797332 7.528346 6.552861 6.197613 31 C 14.299503 13.511060 11.215542 10.236611 9.863240 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195540 5.483786 4.174835 2.766743 2.218538 35 H 7.454248 6.919466 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217627 11.003704 8.618420 7.404170 7.350332 39 H 13.432660 13.014005 10.621126 9.482157 9.287497 40 H 12.408052 11.373862 9.223632 8.393296 7.924363 41 H 9.942568 8.981504 6.797464 5.919167 5.502526 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118579 4.179309 4.711222 4.633634 3.880059 23 C 4.785104 5.670365 6.419446 6.697106 6.157760 24 C 4.862171 5.630145 6.080292 6.236513 5.774571 25 C 6.107488 6.701700 6.966274 7.141178 6.828480 26 C 7.155334 7.721661 8.096198 8.395768 8.118483 27 C 8.360327 8.825388 9.067390 9.361553 9.174824 28 C 8.658365 9.038494 9.058588 9.245177 9.130757 29 C 7.822677 8.191415 8.070081 8.127904 8.011530 30 C 6.521225 6.991008 6.966187 7.000452 6.782499 31 C 10.017859 10.326303 10.263068 10.451489 10.406346 32 H 5.664163 6.313778 7.002077 6.630668 5.798992 33 H 5.513596 6.103209 5.986533 4.899297 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403373 3.725544 2.718673 37 H 5.620884 6.455970 7.292202 7.671048 7.171174 38 H 7.190501 7.817469 8.373525 8.754012 8.426566 39 H 9.207499 9.664787 9.977506 10.338954 10.161619 40 H 8.326688 8.617316 8.319322 8.282128 8.232170 41 H 5.995508 6.454655 6.286918 6.171674 5.937270 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010790 6.458561 8.787052 8.609344 9.786121 34 H 2.952530 3.073433 4.322282 4.697471 6.032268 35 H 4.929625 5.373519 6.847106 6.424914 7.131648 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351375 43 H 3.057996 4.073608 6.035688 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643859 12.776484 11.402045 33 H 11.074173 12.194522 12.175153 11.023472 9.775729 34 H 6.937765 8.214755 8.683275 7.987258 6.667063 35 H 8.197012 9.055412 8.979430 8.023027 7.045117 36 H 6.270539 7.329574 7.304653 6.205467 4.916329 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631814 9.740135 9.747506 8.640722 7.374730 43 H 8.487254 9.693070 9.916908 8.980113 7.666290 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073588 5.610189 6.085545 0.000000 35 H 10.098259 8.024354 6.979205 4.187780 0.000000 36 H 8.618720 6.901069 4.882458 3.961573 5.184232 37 H 6.628427 9.736953 9.759678 5.032447 7.664702 38 H 4.579120 11.772929 11.295731 6.813312 8.525101 39 H 2.673591 14.052626 13.176774 8.982322 9.940509 40 H 2.673766 13.255372 11.196539 8.610477 8.216760 41 H 4.593569 10.783062 8.885520 6.287950 6.415690 42 H 11.050028 5.198643 2.576485 4.789561 6.248638 43 H 11.272322 4.796763 3.545951 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514083 6.336645 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476806 8.882147 10.717044 8.887245 43 H 3.194339 6.906355 8.550989 10.577600 9.394355 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010036 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977884283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2504 1750. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001004 0.000000080 -0.000000508 2 9 0.000000629 0.000001918 -0.000000468 3 9 0.000001377 -0.000000109 0.000000646 4 8 -0.000000447 -0.000000006 -0.000000203 5 1 -0.000000403 0.000000067 -0.000000222 6 7 0.000000885 -0.000000140 0.000000454 7 7 0.000000072 -0.000000084 0.000000069 8 7 0.000000405 -0.000000431 0.000000337 9 7 -0.000000296 -0.000000252 -0.000000034 10 7 -0.000000640 -0.000000570 -0.000000095 11 6 0.000000329 0.000000016 0.000000167 12 6 0.000000905 -0.000000434 0.000000631 13 6 0.000000250 -0.000000680 0.000000373 14 6 0.000000061 -0.000000186 0.000000105 15 6 0.000000523 0.000000237 0.000000111 16 6 0.000000315 0.000000905 -0.000000206 17 6 0.000000748 0.000001425 -0.000000189 18 6 0.000001316 0.000001237 0.000000112 19 6 0.000001439 0.000000785 0.000000384 20 6 0.000001120 0.000000317 0.000000474 21 6 0.000000116 -0.000000244 0.000000143 22 6 -0.000000334 -0.000000117 -0.000000092 23 6 -0.000001173 0.000000061 -0.000000569 24 6 -0.000000708 -0.000000113 -0.000000294 25 6 -0.000000718 -0.000000225 -0.000000254 26 6 -0.000001189 -0.000000113 -0.000000520 27 6 -0.000001172 -0.000000210 -0.000000470 28 6 -0.000000681 -0.000000400 -0.000000165 29 6 -0.000000206 -0.000000498 0.000000092 30 6 -0.000000228 -0.000000424 0.000000054 31 6 -0.000000666 -0.000000473 -0.000000084 32 1 0.000000198 0.000000310 -0.000000037 33 1 0.000001251 -0.000000661 0.000000846 34 1 -0.000000098 0.000000946 -0.000000423 35 1 0.000001550 0.000001565 0.000000096 36 1 0.000000375 -0.000000554 0.000000394 37 1 -0.000001577 0.000000170 -0.000000809 38 1 -0.000001560 0.000000035 -0.000000743 39 1 -0.000001524 -0.000000124 -0.000000664 40 1 0.000000158 -0.000000650 0.000000334 41 1 0.000000117 -0.000000492 0.000000251 42 1 0.000000608 -0.000000858 0.000000626 43 1 -0.000000124 -0.000001027 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001918 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 0.000000050 RMS 0.000000010 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 117 DE= -4.55D-13 DEPred=-1.89D-11 R= 2.41D-02 Trust test= 2.41D-02 RLast= 4.34D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00048 0.00200 0.00294 0.00351 0.00918 Eigenvalues --- 0.01208 0.01473 0.01533 0.01541 0.01826 Eigenvalues --- 0.01861 0.01939 0.01979 0.02043 0.02108 Eigenvalues --- 0.02128 0.02148 0.02170 0.02182 0.02211 Eigenvalues --- 0.02227 0.02235 0.02243 0.02254 0.02389 Eigenvalues --- 0.02451 0.02538 0.02587 0.02649 0.02854 Eigenvalues --- 0.02979 0.03690 0.04276 0.05297 0.05630 Eigenvalues --- 0.05744 0.05839 0.06498 0.06703 0.07420 Eigenvalues --- 0.07987 0.08202 0.09152 0.10471 0.12582 Eigenvalues --- 0.12941 0.14345 0.15700 0.15878 0.15929 Eigenvalues --- 0.15993 0.16002 0.16013 0.16019 0.16107 Eigenvalues --- 0.16822 0.17649 0.19954 0.20653 0.21152 Eigenvalues --- 0.21969 0.22565 0.22843 0.23054 0.23867 Eigenvalues --- 0.24164 0.24316 0.24379 0.24588 0.25008 Eigenvalues --- 0.25232 0.25788 0.26002 0.27016 0.28610 Eigenvalues --- 0.29244 0.30023 0.30627 0.31765 0.32311 Eigenvalues --- 0.33258 0.33764 0.34410 0.35020 0.35075 Eigenvalues --- 0.35290 0.35361 0.35394 0.35470 0.35479 Eigenvalues --- 0.35517 0.35626 0.35748 0.35865 0.35914 Eigenvalues --- 0.36067 0.36248 0.36556 0.40760 0.42385 Eigenvalues --- 0.42734 0.42897 0.43204 0.46059 0.46424 Eigenvalues --- 0.46894 0.47930 0.48412 0.49088 0.49969 Eigenvalues --- 0.51092 0.51512 0.52187 0.52776 0.53194 Eigenvalues --- 0.54775 0.56367 0.56437 0.59283 0.60641 Eigenvalues --- 0.65029 0.67491 1.34808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-9.99659046D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.94307 0.05693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00000 0.00000 0.00000 -0.09142 D76 3.02309 0.00000 -0.00000 0.00000 0.00000 3.02309 D77 1.24750 -0.00000 -0.00000 0.00000 0.00000 1.24750 D78 -1.92118 0.00000 -0.00000 0.00000 0.00000 -1.92118 D79 -2.68798 -0.00000 -0.00000 0.00000 0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 0.00000 0.00000 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D86 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 D87 -0.00068 -0.00000 -0.00000 0.00000 -0.00000 -0.00068 D88 3.14090 -0.00000 -0.00000 0.00000 -0.00000 3.14090 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 0.00000 -0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.537929D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732454 5.276437 7.318769 2 9 0 -1.124403 7.878680 3.771756 3 9 0 3.833922 9.718403 3.960067 4 8 0 3.139083 5.677523 4.877586 5 1 0 3.376423 5.429723 3.957981 6 7 0 5.319157 7.406068 0.969665 7 7 0 4.495504 6.001711 2.519272 8 7 0 4.997232 7.113005 3.110248 9 7 0 2.016840 7.547588 8.471756 10 7 0 -0.447679 9.373958 15.437947 11 6 0 4.708888 6.227696 1.237365 12 6 0 5.478511 7.936212 2.169396 13 6 0 4.933969 7.260253 4.555040 14 6 0 3.530278 6.987456 5.059167 15 6 0 2.380729 8.044581 4.920323 16 6 0 1.044456 7.520386 4.566181 17 6 0 0.090676 8.348017 4.105438 18 6 0 0.283298 9.778574 4.194123 19 6 0 1.558784 10.217513 4.182696 20 6 0 2.589532 9.395961 4.384069 21 6 0 3.039323 7.615321 6.291257 22 6 0 2.290201 6.928048 7.363105 23 6 0 1.089567 5.482290 8.895308 24 6 0 1.332993 6.743729 9.357240 25 6 0 0.942552 7.293530 10.668602 26 6 0 0.246903 6.522312 11.606532 27 6 0 -0.112785 7.051950 12.832765 28 6 0 0.221313 8.374064 13.142948 29 6 0 0.915991 9.154759 12.215140 30 6 0 1.270552 8.614371 10.991011 31 6 0 -0.148932 8.927358 14.412689 32 1 0 4.414262 5.518373 0.477281 33 1 0 5.925156 8.892215 2.399017 34 1 0 0.837598 6.466760 4.694182 35 1 0 -0.579357 10.398773 4.431486 36 1 0 3.646322 8.420491 6.691196 37 1 0 0.579845 4.667489 9.386912 38 1 0 -0.019828 5.496005 11.383253 39 1 0 -0.651481 6.446415 13.552192 40 1 0 1.174759 10.179378 12.455826 41 1 0 1.808586 9.212725 10.266900 42 1 0 5.278483 8.256967 4.810769 43 1 0 5.595320 6.522927 5.016545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845848 4.923949 4.201590 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596768 7.042339 4.061442 4.797128 4.075559 7 N 5.585306 6.055996 4.040716 2.739821 1.910339 8 N 5.634129 6.204698 2.977177 2.938845 2.485781 9 N 2.562885 5.662776 5.326309 4.204121 5.167976 10 N 9.352203 11.781079 12.255304 11.749456 12.726757 11 C 6.837217 6.570858 4.512617 4.002273 3.132727 12 C 6.900971 6.794803 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602746 2.807237 3.190431 17 C 4.738727 1.344633 3.988858 4.125595 4.397080 18 C 5.668572 2.402002 3.558839 5.043932 5.341881 19 C 5.854857 3.583086 2.339857 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663671 2.908990 3.875529 23 C 1.714979 6.074137 7.059231 4.514502 5.441477 24 C 2.543202 6.206814 6.650776 4.946318 5.920660 25 C 3.989234 7.223655 7.697044 6.400945 7.377665 26 C 4.705739 8.068700 9.030511 7.372726 8.335945 27 C 6.079597 9.154711 10.070315 8.703365 9.673054 28 C 6.767562 9.480274 9.959091 9.170656 10.148274 29 C 6.299400 8.779654 8.773725 8.418611 9.386708 30 C 4.984026 7.641642 7.564650 7.034945 8.002511 31 C 8.197106 10.736887 11.213662 10.596729 11.574217 32 H 7.352318 6.863048 5.486970 4.584113 3.633214 33 H 7.406521 7.253134 2.737284 4.923388 4.573320 34 H 3.017630 2.587245 4.482195 2.439952 2.839555 35 H 6.318164 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282413 6.154278 38 H 4.431561 8.051839 9.369297 7.234319 8.165389 39 H 6.775511 9.896058 11.083033 9.497808 10.454977 40 H 7.123146 9.273210 8.914123 9.030780 9.980977 41 H 4.918499 7.250449 6.643331 6.581230 7.521414 42 H 5.267632 6.497661 2.224016 3.351869 3.512604 43 H 4.666445 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323455 14 C 4.483229 2.890401 2.442540 3.774918 11.368316 15 C 4.964852 3.796135 3.315162 3.604454 10.972126 16 C 5.587581 4.290215 4.232038 4.024896 11.129128 17 C 6.169064 5.236754 5.156545 4.838959 11.391582 18 C 6.433179 5.900213 5.522791 5.126461 11.274822 19 C 5.689305 5.400398 4.755107 5.072903 11.463775 20 C 4.802986 4.316379 3.554086 4.522570 11.463567 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044896 9.751994 3.743085 4.826393 27 C 13.052376 11.344931 10.983776 4.878459 3.505831 28 C 13.233058 11.694411 11.182788 5.072180 2.591208 29 C 12.202725 10.805762 10.184515 4.219928 3.506298 30 C 10.875595 9.433805 8.845828 2.835775 4.827477 31 C 14.592094 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902431 4.280980 4.497670 4.102300 11.204116 35 H 7.465451 6.981758 6.606080 5.585094 11.054852 36 H 6.046763 4.896586 4.044461 2.566625 9.704411 37 H 10.040464 8.017294 8.055456 3.346257 7.734448 38 H 11.857314 9.960629 9.809597 4.102905 5.626911 39 H 13.960280 12.182551 11.890605 5.843231 3.488282 40 H 12.521948 11.278979 10.552430 4.848529 3.489132 41 H 10.100826 8.806582 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123263 43 H 4.151318 2.778063 2.083235 5.078773 12.379493 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739914 4.984261 3.819894 2.449582 18 C 6.398204 5.872313 5.301032 4.368240 2.816614 19 C 5.875098 4.962054 4.502877 3.884361 2.437483 20 C 4.942805 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064529 4.789423 4.902340 24 C 8.808822 8.382866 6.024530 4.833312 4.740907 25 C 10.211245 9.655282 7.301244 6.185125 5.972867 26 C 11.292287 10.882480 8.499217 7.339271 7.181636 27 C 12.584960 12.072777 9.697105 8.585155 8.355217 28 C 12.903028 12.175742 9.859101 8.844176 8.507831 29 C 11.977701 11.100379 8.854967 7.920837 7.522786 30 C 10.613764 9.797332 7.528345 6.552861 6.197613 31 C 14.299503 13.511060 11.215542 10.236611 9.863240 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195539 5.483786 4.174835 2.766743 2.218538 35 H 7.454250 6.919468 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003704 8.618421 7.404171 7.350331 39 H 13.432660 13.014006 10.621127 9.482157 9.287496 40 H 12.408052 11.373862 9.223632 8.393296 7.924363 41 H 9.942568 8.981504 6.797464 5.919167 5.502526 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179308 4.711221 4.633633 3.880058 23 C 4.785103 5.670364 6.419444 6.697105 6.157759 24 C 4.862171 5.630144 6.080290 6.236511 5.774570 25 C 6.107487 6.701698 6.966271 7.141176 6.828479 26 C 7.155333 7.721659 8.096194 8.395765 8.118481 27 C 8.360326 8.825385 9.067386 9.361550 9.174823 28 C 8.658364 9.038492 9.058585 9.245174 9.130756 29 C 7.822676 8.191413 8.070078 8.127902 8.011529 30 C 6.521224 6.991006 6.966184 7.000450 6.782498 31 C 10.017858 10.326300 10.263064 10.451486 10.406345 32 H 5.664164 6.313779 7.002078 6.630670 5.798993 33 H 5.513597 6.103211 5.986535 4.899299 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725543 2.718673 37 H 5.620883 6.455969 7.292200 7.671046 7.171173 38 H 7.190500 7.817466 8.373522 8.754009 8.426565 39 H 9.207498 9.664784 9.977502 10.338951 10.161617 40 H 8.326688 8.617314 8.319320 8.282126 8.232169 41 H 5.995508 6.454654 6.286916 6.171673 5.937269 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010790 6.458562 8.787053 8.609345 9.786121 34 H 2.952530 3.073433 4.322283 4.697471 6.032268 35 H 4.929624 5.373517 6.847103 6.424911 7.131645 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207027 7.351375 43 H 3.057996 4.073608 6.035689 6.087514 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247792 13.643860 12.776484 11.402045 33 H 11.074173 12.194523 12.175153 11.023472 9.775730 34 H 6.937765 8.214755 8.683274 7.987258 6.667063 35 H 8.197007 9.055407 8.979426 8.023023 7.045113 36 H 6.270539 7.329574 7.304653 6.205467 4.916328 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631814 9.740136 9.747506 8.640722 7.374729 43 H 8.487255 9.693071 9.916909 8.980113 7.666290 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073587 5.610189 6.085545 0.000000 35 H 10.098255 8.024356 6.979208 4.187780 0.000000 36 H 8.618720 6.901069 4.882459 3.961573 5.184231 37 H 6.628427 9.736954 9.759678 5.032447 7.664699 38 H 4.579120 11.772930 11.295732 6.813311 8.525096 39 H 2.673591 14.052626 13.176775 8.982322 9.940503 40 H 2.673766 13.255372 11.196538 8.610478 8.216757 41 H 4.593569 10.783062 8.885520 6.287951 6.415687 42 H 11.050029 5.198643 2.576485 4.789561 6.248638 43 H 11.272323 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633904 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514083 6.336645 4.950902 4.297927 0.000000 41 H 4.097630 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476806 8.882148 10.717044 8.887244 43 H 3.194338 6.906355 8.550990 10.577601 9.394355 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010036 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977882927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2849 1854. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 1 cycles NFock= 1 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 -0.000000998 0.000000118 -0.000000511 2 9 0.000000599 0.000001925 -0.000000496 3 9 0.000001207 -0.000000148 0.000000776 4 8 -0.000000462 -0.000000008 -0.000000197 5 1 -0.000000389 0.000000066 -0.000000210 6 7 0.000000822 -0.000000156 0.000000492 7 7 0.000000121 -0.000000156 0.000000103 8 7 0.000000434 -0.000000416 0.000000403 9 7 -0.000000233 -0.000000223 -0.000000021 10 7 -0.000000630 -0.000000572 -0.000000019 11 6 0.000000399 0.000000078 0.000000106 12 6 0.000000852 -0.000000428 0.000000547 13 6 0.000000254 -0.000000663 0.000000380 14 6 0.000000069 -0.000000221 0.000000101 15 6 0.000000433 0.000000434 0.000000126 16 6 0.000000404 0.000000879 -0.000000106 17 6 0.000000738 0.000001244 -0.000000191 18 6 0.000001312 0.000001324 0.000000041 19 6 0.000001698 0.000000715 0.000000399 20 6 0.000001183 0.000000303 0.000000310 21 6 0.000000085 -0.000000216 0.000000138 22 6 -0.000000360 -0.000000155 -0.000000121 23 6 -0.000001162 0.000000037 -0.000000575 24 6 -0.000000756 -0.000000142 -0.000000297 25 6 -0.000000732 -0.000000213 -0.000000247 26 6 -0.000001149 -0.000000131 -0.000000478 27 6 -0.000001112 -0.000000199 -0.000000446 28 6 -0.000000680 -0.000000387 -0.000000140 29 6 -0.000000266 -0.000000510 0.000000102 30 6 -0.000000288 -0.000000374 0.000000039 31 6 -0.000000647 -0.000000512 -0.000000219 32 1 0.000000193 0.000000308 -0.000000023 33 1 0.000001234 -0.000000662 0.000000847 34 1 -0.000000110 0.000000967 -0.000000411 35 1 0.000001470 0.000001616 0.000000074 36 1 0.000000369 -0.000000562 0.000000397 37 1 -0.000001571 0.000000172 -0.000000807 38 1 -0.000001535 0.000000024 -0.000000739 39 1 -0.000001493 -0.000000133 -0.000000660 40 1 0.000000138 -0.000000649 0.000000322 41 1 0.000000093 -0.000000484 0.000000239 42 1 0.000000602 -0.000000866 0.000000621 43 1 -0.000000134 -0.000001029 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001925 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000072 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 118 Trust test= 0.00D+00 RLast= 4.70D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00054 0.00202 0.00293 0.00334 0.00926 Eigenvalues --- 0.01183 0.01477 0.01530 0.01541 0.01826 Eigenvalues --- 0.01861 0.01953 0.01975 0.02045 0.02108 Eigenvalues --- 0.02128 0.02147 0.02171 0.02180 0.02211 Eigenvalues --- 0.02227 0.02235 0.02242 0.02253 0.02386 Eigenvalues --- 0.02449 0.02535 0.02587 0.02651 0.02810 Eigenvalues --- 0.02979 0.03696 0.04365 0.05241 0.05621 Eigenvalues --- 0.05743 0.05797 0.06485 0.06697 0.07422 Eigenvalues --- 0.07991 0.08208 0.09115 0.10364 0.12568 Eigenvalues --- 0.12989 0.14118 0.15756 0.15884 0.15929 Eigenvalues --- 0.15992 0.16002 0.16013 0.16020 0.16108 Eigenvalues --- 0.16809 0.17665 0.19857 0.20654 0.21141 Eigenvalues --- 0.22000 0.22622 0.22844 0.23000 0.23920 Eigenvalues --- 0.24271 0.24310 0.24389 0.24628 0.25009 Eigenvalues --- 0.25229 0.25754 0.25992 0.27187 0.28608 Eigenvalues --- 0.29288 0.30014 0.30803 0.31797 0.32360 Eigenvalues --- 0.33232 0.33750 0.34420 0.35024 0.35076 Eigenvalues --- 0.35273 0.35362 0.35391 0.35473 0.35482 Eigenvalues --- 0.35510 0.35640 0.35754 0.35861 0.35921 Eigenvalues --- 0.36064 0.36249 0.36546 0.40749 0.42460 Eigenvalues --- 0.42682 0.42852 0.43672 0.46056 0.46463 Eigenvalues --- 0.46893 0.47932 0.48407 0.49233 0.49990 Eigenvalues --- 0.51115 0.51671 0.52147 0.52967 0.53223 Eigenvalues --- 0.54783 0.56379 0.56483 0.59319 0.60642 Eigenvalues --- 0.65036 0.67356 1.34327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.12036521D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07121 0.92879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 -0.00000 -0.00000 -0.00000 -0.09142 D76 3.02309 -0.00000 -0.00000 -0.00000 -0.00000 3.02309 D77 1.24750 0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92118 -0.00000 -0.00000 -0.00000 -0.00000 -1.92118 D79 -2.68798 0.00000 -0.00000 -0.00000 -0.00000 -2.68799 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D86 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 D87 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D88 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14090 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.651667D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276438 7.318769 2 9 0 -1.124402 7.878680 3.771752 3 9 0 3.833923 9.718404 3.960068 4 8 0 3.139083 5.677523 4.877586 5 1 0 3.376423 5.429724 3.957982 6 7 0 5.319156 7.406068 0.969666 7 7 0 4.495505 6.001710 2.519273 8 7 0 4.997232 7.113005 3.110249 9 7 0 2.016839 7.547589 8.471756 10 7 0 -0.447676 9.373957 15.437949 11 6 0 4.708889 6.227695 1.237366 12 6 0 5.478511 7.936212 2.169396 13 6 0 4.933969 7.260253 4.555041 14 6 0 3.530278 6.987456 5.059167 15 6 0 2.380728 8.044582 4.920323 16 6 0 1.044455 7.520386 4.566179 17 6 0 0.090676 8.348017 4.105435 18 6 0 0.283299 9.778574 4.194119 19 6 0 1.558785 10.217514 4.182694 20 6 0 2.589532 9.395961 4.384068 21 6 0 3.039322 7.615322 6.291257 22 6 0 2.290200 6.928049 7.363105 23 6 0 1.089566 5.482291 8.895308 24 6 0 1.332992 6.743729 9.357240 25 6 0 0.942552 7.293530 10.668602 26 6 0 0.246904 6.522312 11.606532 27 6 0 -0.112783 7.051949 12.832766 28 6 0 0.221315 8.374063 13.142949 29 6 0 0.915992 9.154759 12.215141 30 6 0 1.270552 8.614371 10.991011 31 6 0 -0.148930 8.927357 14.412691 32 1 0 4.414263 5.518372 0.477282 33 1 0 5.925155 8.892215 2.399018 34 1 0 0.837597 6.466761 4.694182 35 1 0 -0.579357 10.398774 4.431480 36 1 0 3.646321 8.420492 6.691196 37 1 0 0.579844 4.667490 9.386911 38 1 0 -0.019827 5.496004 11.383254 39 1 0 -0.651478 6.446414 13.552194 40 1 0 1.174758 10.179377 12.455827 41 1 0 1.808585 9.212725 10.266901 42 1 0 5.278483 8.256967 4.810770 43 1 0 5.595320 6.522927 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845848 4.923948 4.201590 0.000000 5 H 3.744466 5.127329 4.313014 0.981533 0.000000 6 N 7.596767 7.042335 4.061443 4.797127 4.075559 7 N 5.585306 6.055995 4.040717 2.739821 1.910339 8 N 5.634129 6.204696 2.977177 2.938845 2.485781 9 N 2.562885 5.662778 5.326308 4.204121 5.167976 10 N 9.352203 11.781085 12.255304 11.749456 12.726757 11 C 6.837216 6.570856 4.512618 4.002273 3.132727 12 C 6.900970 6.794800 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617373 2.337399 3.602746 2.807237 3.190431 17 C 4.738728 1.344633 3.988858 4.125595 4.397080 18 C 5.668573 2.402002 3.558839 5.043932 5.341880 19 C 5.854858 3.583086 2.339857 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045892 4.663670 2.908990 3.875529 23 C 1.714979 6.074139 7.059231 4.514501 5.441477 24 C 2.543202 6.206818 6.650775 4.946318 5.920660 25 C 3.989234 7.223659 7.697043 6.400945 7.377664 26 C 4.705739 8.068705 9.030511 7.372726 8.335944 27 C 6.079597 9.154717 10.070314 8.703365 9.673054 28 C 6.767562 9.480280 9.959091 9.170655 10.148274 29 C 6.299400 8.779659 8.773724 8.418611 9.386708 30 C 4.984026 7.641646 7.564649 7.034945 8.002511 31 C 8.197106 10.736892 11.213661 10.596729 11.574217 32 H 7.352318 6.863046 5.486972 4.584113 3.633214 33 H 7.406521 7.253131 2.737282 4.923387 4.573319 34 H 3.017630 2.587245 4.482195 2.439952 2.839555 35 H 6.318166 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029658 3.327213 4.060541 37 H 2.444696 6.689261 8.096381 5.282413 6.154277 38 H 4.431561 8.051844 9.369297 7.234319 8.165388 39 H 6.775511 9.896064 11.083032 9.497808 10.454977 40 H 7.123146 9.273215 8.914122 9.030780 9.980977 41 H 4.918499 7.250452 6.643330 6.581230 7.521414 42 H 5.267632 6.497661 2.224015 3.351869 3.512603 43 H 4.666445 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699049 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602783 13 C 3.608953 2.433214 1.453653 4.892123 12.323455 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964851 3.796136 3.315162 3.604455 10.972127 16 C 5.587579 4.290215 4.232037 4.024897 11.129131 17 C 6.169061 5.236753 5.156543 4.838962 11.391587 18 C 6.433175 5.900212 5.522790 5.126464 11.274828 19 C 5.689303 5.400398 4.755106 5.072905 11.463780 20 C 4.802985 4.316380 3.554086 4.522571 11.463568 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044896 9.751994 3.743086 4.826393 27 C 13.052375 11.344931 10.983776 4.878459 3.505831 28 C 13.233058 11.694411 11.182787 5.072180 2.591208 29 C 12.202724 10.805762 10.184515 4.219928 3.506298 30 C 10.875594 9.433805 8.845828 2.835775 4.827477 31 C 14.592094 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902430 4.280980 4.497670 4.102300 11.204118 35 H 7.465447 6.981757 6.606079 5.585098 11.054861 36 H 6.046762 4.896586 4.044461 2.566625 9.704411 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960628 9.809596 4.102905 5.626911 39 H 13.960280 12.182550 11.890605 5.843231 3.488282 40 H 12.521948 11.278979 10.552430 4.848529 3.489133 41 H 10.100826 8.806582 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123262 43 H 4.151318 2.778062 2.083235 5.078773 12.379491 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567883 0.000000 16 C 5.116651 5.057502 3.898219 2.589665 1.478453 17 C 5.835192 5.739911 4.984261 3.819894 2.449582 18 C 6.398201 5.872310 5.301032 4.368240 2.816614 19 C 5.875097 4.962051 4.502877 3.884361 2.437483 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064529 4.789423 4.902340 24 C 8.808821 8.382866 6.024529 4.833312 4.740908 25 C 10.211245 9.655282 7.301244 6.185125 5.972868 26 C 11.292286 10.882480 8.499216 7.339271 7.181637 27 C 12.584960 12.072776 9.697104 8.585155 8.355218 28 C 12.903028 12.175741 9.859100 8.844176 8.507832 29 C 11.977701 11.100379 8.854967 7.920837 7.522786 30 C 10.613764 9.797332 7.528345 6.552861 6.197613 31 C 14.299503 13.511059 11.215542 10.236611 9.863241 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195539 5.483785 4.174835 2.766743 2.218538 35 H 7.454247 6.919465 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217627 11.003704 8.618420 7.404170 7.350332 39 H 13.432660 13.014005 10.621126 9.482157 9.287497 40 H 12.408052 11.373862 9.223632 8.393296 7.924364 41 H 9.942568 8.981504 6.797464 5.919167 5.502527 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647708 22 C 3.118579 4.179310 4.711223 4.633634 3.880058 23 C 4.785104 5.670366 6.419447 6.697106 6.157759 24 C 4.862172 5.630146 6.080293 6.236513 5.774571 25 C 6.107488 6.701702 6.966276 7.141179 6.828480 26 C 7.155335 7.721663 8.096199 8.395769 8.118483 27 C 8.360328 8.825389 9.067391 9.361554 9.174824 28 C 8.658366 9.038496 9.058590 9.245178 9.130757 29 C 7.822678 8.191417 8.070083 8.127905 8.011530 30 C 6.521226 6.991010 6.966189 7.000453 6.782499 31 C 10.017860 10.326305 10.263070 10.451490 10.406346 32 H 5.664163 6.313777 7.002076 6.630668 5.798993 33 H 5.513595 6.103208 5.986532 4.899296 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718673 37 H 5.620884 6.455971 7.292203 7.671048 7.171174 38 H 7.190502 7.817470 8.373527 8.754012 8.426566 39 H 9.207500 9.664789 9.977508 10.338955 10.161619 40 H 8.326689 8.617318 8.319325 8.282130 8.232170 41 H 5.995509 6.454657 6.286920 6.171675 5.937270 42 H 4.304575 5.236327 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010790 6.458561 8.787052 8.609344 9.786121 34 H 2.952530 3.073433 4.322283 4.697472 6.032269 35 H 4.929626 5.373520 6.847106 6.424916 7.131651 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351375 43 H 3.057996 4.073608 6.035689 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643860 12.776484 11.402045 33 H 11.074173 12.194522 12.175152 11.023471 9.775729 34 H 6.937766 8.214756 8.683276 7.987259 6.667064 35 H 8.197014 9.055414 8.979433 8.023030 7.045119 36 H 6.270539 7.329574 7.304652 6.205467 4.916328 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631813 9.740135 9.747506 8.640721 7.374729 43 H 8.487254 9.693069 9.916908 8.980113 7.666290 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073589 5.610189 6.085544 0.000000 35 H 10.098263 8.024353 6.979204 4.187780 0.000000 36 H 8.618720 6.901069 4.882458 3.961573 5.184233 37 H 6.628427 9.736953 9.759678 5.032447 7.664702 38 H 4.579120 11.772929 11.295731 6.813312 8.525103 39 H 2.673591 14.052626 13.176774 8.982323 9.940511 40 H 2.673766 13.255372 11.196538 8.610478 8.216764 41 H 4.593569 10.783062 8.885519 6.287952 6.415693 42 H 11.050028 5.198644 2.576485 4.789561 6.248639 43 H 11.272322 4.796763 3.545951 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514083 6.336645 4.950902 4.297927 0.000000 41 H 4.097630 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476806 8.882147 10.717043 8.887244 43 H 3.194339 6.906355 8.550989 10.577600 9.394355 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010036 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977524369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3020. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3020. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2774 1401. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 1 cycles NFock= 1 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 -0.000000976 0.000000078 -0.000000502 2 9 0.000000628 0.000001943 -0.000000409 3 9 0.000001387 -0.000000110 0.000000545 4 8 -0.000000440 -0.000000006 -0.000000204 5 1 -0.000000412 0.000000074 -0.000000223 6 7 0.000000932 -0.000000149 0.000000452 7 7 -0.000000023 -0.000000048 0.000000056 8 7 0.000000403 -0.000000450 0.000000342 9 7 -0.000000288 -0.000000249 -0.000000041 10 7 -0.000000701 -0.000000537 -0.000000140 11 6 0.000000316 0.000000041 0.000000175 12 6 0.000000961 -0.000000468 0.000000630 13 6 0.000000242 -0.000000675 0.000000381 14 6 0.000000039 -0.000000196 0.000000095 15 6 0.000000570 0.000000205 0.000000136 16 6 0.000000297 0.000000898 -0.000000298 17 6 0.000000754 0.000001431 -0.000000186 18 6 0.000001350 0.000001274 0.000000221 19 6 0.000001401 0.000000747 0.000000441 20 6 0.000001076 0.000000336 0.000000406 21 6 0.000000130 -0.000000243 0.000000144 22 6 -0.000000329 -0.000000126 -0.000000077 23 6 -0.000001153 0.000000054 -0.000000557 24 6 -0.000000738 -0.000000106 -0.000000310 25 6 -0.000000709 -0.000000227 -0.000000247 26 6 -0.000001187 -0.000000109 -0.000000519 27 6 -0.000001203 -0.000000213 -0.000000485 28 6 -0.000000683 -0.000000404 -0.000000178 29 6 -0.000000192 -0.000000493 0.000000083 30 6 -0.000000203 -0.000000438 0.000000062 31 6 -0.000000638 -0.000000487 -0.000000034 32 1 0.000000181 0.000000321 -0.000000039 33 1 0.000001266 -0.000000672 0.000000848 34 1 -0.000000090 0.000000942 -0.000000434 35 1 0.000001565 0.000001558 0.000000127 36 1 0.000000375 -0.000000558 0.000000396 37 1 -0.000001575 0.000000168 -0.000000807 38 1 -0.000001564 0.000000035 -0.000000744 39 1 -0.000001539 -0.000000116 -0.000000669 40 1 0.000000159 -0.000000649 0.000000336 41 1 0.000000131 -0.000000499 0.000000259 42 1 0.000000606 -0.000000855 0.000000627 43 1 -0.000000124 -0.000001023 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000075 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 119 DE= 2.14D-11 DEPred=-2.65D-12 R=-8.06D+00 Trust test=-8.06D+00 RLast= 6.37D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00046 0.00173 0.00239 0.00404 0.00981 Eigenvalues --- 0.01205 0.01487 0.01536 0.01561 0.01825 Eigenvalues --- 0.01861 0.01928 0.01986 0.02048 0.02105 Eigenvalues --- 0.02122 0.02165 0.02170 0.02189 0.02211 Eigenvalues --- 0.02229 0.02236 0.02243 0.02263 0.02401 Eigenvalues --- 0.02445 0.02539 0.02586 0.02647 0.02832 Eigenvalues --- 0.03225 0.03691 0.04366 0.05237 0.05626 Eigenvalues --- 0.05756 0.05815 0.06515 0.06724 0.07419 Eigenvalues --- 0.08053 0.08214 0.09152 0.10461 0.12563 Eigenvalues --- 0.12939 0.14538 0.15786 0.15886 0.15930 Eigenvalues --- 0.15996 0.16002 0.16017 0.16020 0.16106 Eigenvalues --- 0.16884 0.17679 0.20093 0.20641 0.21171 Eigenvalues --- 0.22001 0.22681 0.22876 0.23196 0.23893 Eigenvalues --- 0.24131 0.24329 0.24371 0.24610 0.25007 Eigenvalues --- 0.25235 0.25814 0.26016 0.27260 0.28583 Eigenvalues --- 0.29216 0.30015 0.30716 0.31873 0.32364 Eigenvalues --- 0.33273 0.33796 0.34402 0.35023 0.35074 Eigenvalues --- 0.35297 0.35359 0.35396 0.35473 0.35486 Eigenvalues --- 0.35562 0.35645 0.35758 0.35876 0.35926 Eigenvalues --- 0.36072 0.36247 0.36626 0.40772 0.42459 Eigenvalues --- 0.42746 0.42987 0.43714 0.46064 0.46380 Eigenvalues --- 0.46888 0.47914 0.48434 0.49144 0.49965 Eigenvalues --- 0.51064 0.51492 0.52277 0.52892 0.53248 Eigenvalues --- 0.54821 0.56377 0.56465 0.59283 0.60654 Eigenvalues --- 0.65037 0.67659 1.35661 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.46023997D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63170 0.36830 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96286 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00001 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00001 -0.00001 2.08076 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00001 -0.00001 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95470 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00002 0.00002 2.25191 D24 0.09527 0.00000 0.00000 0.00002 0.00002 0.09528 D25 -1.97484 0.00000 0.00000 0.00002 0.00002 -1.97482 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00001 -0.00001 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00001 -0.00001 -1.35013 D32 -2.65867 0.00000 -0.00000 -0.00001 -0.00001 -2.65868 D33 -3.01868 0.00000 -0.00000 -0.00001 -0.00001 -3.01869 D34 0.76449 0.00000 -0.00000 -0.00001 -0.00001 0.76448 D35 -0.54406 0.00000 -0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00001 -0.00001 -0.92361 D37 2.85957 0.00000 -0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 0.00000 -0.00000 -0.00001 -0.00001 1.55101 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 -0.00000 0.00001 0.00001 -2.56370 D41 2.45041 0.00000 0.00000 0.00001 0.00001 2.45042 D42 -0.07508 0.00000 0.00000 0.00001 0.00001 -0.07507 D43 0.10046 -0.00000 -0.00000 -0.00001 -0.00001 0.10045 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21160 D47 -2.85304 -0.00000 -0.00000 -0.00002 -0.00002 -2.85306 D48 0.30299 -0.00000 -0.00000 -0.00002 -0.00002 0.30297 D49 -0.25772 -0.00000 -0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 -0.00000 -0.00001 -0.00001 2.89830 D51 2.32127 -0.00000 -0.00000 -0.00002 -0.00002 2.32126 D52 -0.80588 -0.00000 -0.00000 -0.00002 -0.00002 -0.80590 D53 0.03128 0.00000 0.00000 0.00003 0.00003 0.03130 D54 3.04261 0.00000 0.00000 0.00002 0.00002 3.04263 D55 -2.52024 0.00000 0.00000 0.00002 0.00002 -2.52022 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49111 D57 1.19205 0.00000 0.00000 0.00003 0.00003 1.19208 D58 -2.07980 0.00000 0.00000 0.00002 0.00002 -2.07978 D59 -0.21470 -0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31340 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00001 0.00001 0.46909 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48439 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00001 -0.00001 2.76662 D74 -0.24019 0.00000 -0.00000 -0.00001 -0.00001 -0.24019 D75 -0.09142 0.00000 0.00000 0.00004 0.00004 -0.09138 D76 3.02309 0.00000 0.00000 0.00004 0.00004 3.02313 D77 1.24750 0.00000 0.00000 0.00004 0.00004 1.24753 D78 -1.92118 0.00000 0.00000 0.00003 0.00004 -1.92114 D79 -2.68799 -0.00000 0.00000 0.00004 0.00004 -2.68795 D80 0.42653 0.00000 0.00000 0.00004 0.00004 0.42656 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 0.00000 -0.00000 0.00001 0.00001 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 -0.00000 -0.00000 0.00003 0.00003 -3.14156 D86 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00002 D87 -0.00068 -0.00000 -0.00000 0.00003 0.00003 -0.00065 D88 3.14090 0.00000 -0.00000 0.00003 0.00003 3.14093 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00001 0.00001 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-4.699856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732514 5.276412 7.318784 2 9 0 -1.124418 7.878738 3.771871 3 9 0 3.833934 9.718389 3.960035 4 8 0 3.139080 5.677516 4.877570 5 1 0 3.376408 5.429722 3.957960 6 7 0 5.319141 7.406057 0.969638 7 7 0 4.495474 6.001708 2.519245 8 7 0 4.997224 7.112991 3.110221 9 7 0 2.016863 7.547577 8.471753 10 7 0 -0.447779 9.373990 15.437890 11 6 0 4.708855 6.227694 1.237337 12 6 0 5.478511 7.936194 2.169370 13 6 0 4.933976 7.260235 4.555015 14 6 0 3.530289 6.987443 5.059157 15 6 0 2.380751 8.044582 4.920339 16 6 0 1.044461 7.520406 4.566224 17 6 0 0.090677 8.348054 4.105523 18 6 0 0.283320 9.778610 4.194225 19 6 0 1.558811 10.217529 4.182761 20 6 0 2.589556 9.395962 4.384087 21 6 0 3.039360 7.615304 6.291260 22 6 0 2.290239 6.928032 7.363110 23 6 0 1.089616 5.482270 8.895317 24 6 0 1.333020 6.743716 9.357240 25 6 0 0.942557 7.293525 10.668592 26 6 0 0.246940 6.522295 11.606536 27 6 0 -0.112773 7.051942 12.832758 28 6 0 0.221266 8.374077 13.142915 29 6 0 0.915914 9.154783 12.215094 30 6 0 1.270501 8.614386 10.990976 31 6 0 -0.149009 8.927381 14.412643 32 1 0 4.414212 5.518378 0.477253 33 1 0 5.925173 8.892188 2.398993 34 1 0 0.837597 6.466780 4.694216 35 1 0 -0.579319 10.398816 4.431628 36 1 0 3.646374 8.420463 6.691199 37 1 0 0.579898 4.667467 9.386923 38 1 0 -0.019744 5.495971 11.383278 39 1 0 -0.651445 6.446398 13.552196 40 1 0 1.174636 10.179418 12.455760 41 1 0 1.808511 9.212749 10.266855 42 1 0 5.278497 8.256946 4.810744 43 1 0 5.595329 6.522904 5.016510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952168 5.291972 0.000000 4 O 2.845846 4.923958 4.201588 0.000000 5 H 3.744466 5.127353 4.313004 0.981533 0.000000 6 N 7.596771 7.042399 4.061428 4.797129 4.075559 7 N 5.585300 6.056030 4.040697 2.739818 1.910335 8 N 5.634124 6.204727 2.977167 2.938844 2.485780 9 N 2.562886 5.662703 5.326328 4.204124 5.167979 10 N 9.352204 11.780901 12.255318 11.749462 12.726761 11 C 6.837217 6.570911 4.512596 4.002272 3.132725 12 C 6.900971 6.794850 3.014521 4.231892 3.728310 13 C 4.671545 6.140032 2.758009 2.414682 2.476544 14 C 3.356417 4.910988 2.959448 1.379104 1.913847 15 C 3.719611 3.692248 2.415689 2.485939 2.958885 16 C 3.617389 2.337399 3.602742 2.807242 3.190442 17 C 4.738740 1.344633 3.988853 4.125602 4.397098 18 C 5.668581 2.402003 3.558838 5.043937 5.341895 19 C 5.854865 3.583084 2.339857 4.857132 5.126138 20 C 5.130074 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873783 3.238660 2.400727 3.214757 22 C 1.743808 5.045861 4.663690 2.908992 3.875531 23 C 1.714979 6.074101 7.059249 4.514502 5.441477 24 C 2.543203 6.206740 6.650794 4.946320 5.920662 25 C 3.989234 7.223547 7.697062 6.400949 7.377667 26 C 4.705738 8.068614 9.030532 7.372728 8.335946 27 C 6.079597 9.154599 10.070334 8.703368 9.673056 28 C 6.767562 9.480121 9.959107 9.170661 10.148278 29 C 6.299401 8.779479 8.773738 8.418617 9.386712 30 C 4.984026 7.641485 7.564664 7.034951 8.002515 31 C 8.197106 10.736718 11.213676 10.596735 11.574221 32 H 7.352319 6.863106 5.486947 4.584111 3.633211 33 H 7.406522 7.253179 2.737288 4.923391 4.573320 34 H 3.017649 2.587247 4.482188 2.439956 2.839564 35 H 6.318168 2.661429 4.490231 6.026278 6.368990 36 H 3.733869 5.619288 3.029693 3.327214 4.060542 37 H 2.444696 6.689227 8.096398 5.282412 6.154278 38 H 4.431560 8.051795 9.369320 7.234319 8.165389 39 H 6.775511 9.895962 11.083054 9.497810 10.454979 40 H 7.123146 9.273009 8.914132 9.030788 9.980982 41 H 4.918500 7.250274 6.643341 6.581237 7.521419 42 H 5.267622 6.497662 2.224024 3.351870 3.512603 43 H 4.666427 6.967238 3.798654 2.601373 2.690573 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197976 6.630655 6.149589 0.000000 10 N 15.699059 14.237255 13.664977 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831072 15.431972 12 C 1.321287 2.197956 1.339590 7.200977 14.602801 13 C 3.608953 2.433214 1.453653 4.892132 12.323483 14 C 4.483234 2.890400 2.442541 3.774921 11.368322 15 C 4.964865 3.796135 3.315164 3.604438 10.972091 16 C 5.587610 4.290228 4.232051 4.024856 11.129047 17 C 6.169114 5.236779 5.156569 4.838896 11.391445 18 C 6.433230 5.900237 5.522814 5.126395 11.274672 19 C 5.689342 5.400410 4.755121 5.072860 11.463677 20 C 4.803001 4.316379 3.554089 4.522557 11.463527 21 C 5.793172 4.353397 3.768893 2.409282 9.945549 22 C 7.090786 5.402238 5.044704 1.299100 8.870261 23 C 9.187287 7.247344 7.169100 2.303191 7.766230 24 C 9.310195 7.570328 7.251758 1.377650 6.860313 25 C 10.641281 8.983534 8.579154 2.458613 5.385868 26 C 11.817438 10.044895 9.751999 3.743086 4.826393 27 C 13.052383 11.344932 10.983784 4.878459 3.505831 28 C 13.233067 11.694416 11.182801 5.072181 2.591208 29 C 12.202734 10.805768 10.184532 4.219929 3.506298 30 C 10.875604 9.433810 8.845843 2.835775 4.827476 31 C 14.592103 13.098997 12.550716 6.472174 1.157521 32 H 2.150505 2.099986 3.132924 8.589352 16.196461 33 H 2.149166 3.226976 2.128962 7.345835 14.521002 34 H 5.902453 4.280988 4.497680 4.102265 11.204044 35 H 7.465508 6.981783 6.606102 5.585010 11.054654 36 H 6.046769 4.896585 4.044462 2.566634 9.704428 37 H 10.040467 8.017290 8.055454 3.346257 7.734448 38 H 11.857319 9.960625 9.809596 4.102905 5.626911 39 H 13.960286 12.182550 11.890611 5.843231 3.488283 40 H 12.521959 11.278988 10.552452 4.848530 3.489132 41 H 10.100837 8.806590 8.111367 2.457356 5.644152 42 H 3.934432 3.309108 2.068701 4.954236 12.123294 43 H 4.151315 2.778068 2.083236 5.078787 12.379540 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.612003 1.516216 0.000000 15 C 4.720768 4.144357 2.695852 1.567880 0.000000 16 C 5.116676 5.057528 3.898222 2.589666 1.478455 17 C 5.835236 5.739954 4.984269 3.819896 2.449583 18 C 6.398245 5.872354 5.301036 4.368240 2.816614 19 C 5.875124 4.962084 4.502877 3.884359 2.437479 20 C 4.942812 3.921984 3.175981 2.672389 1.468808 21 C 5.500437 4.800251 2.594262 1.467413 1.580338 22 C 6.623086 6.177088 3.871060 2.617147 2.687379 23 C 8.502894 8.397769 6.064527 4.789422 4.902339 24 C 8.808823 8.382874 6.024537 4.833313 4.740895 25 C 10.211247 9.655293 7.301258 6.185128 5.972847 26 C 11.292287 10.882488 8.499224 7.339272 7.181625 27 C 12.584961 12.072788 9.697118 8.585158 8.355200 28 C 12.903030 12.175757 9.859123 8.844181 8.507802 29 C 11.977704 11.100398 8.854996 7.920843 7.522748 30 C 10.613767 9.797348 7.528371 6.552867 6.197577 31 C 14.299505 13.511076 11.215568 10.236616 9.863207 32 H 1.080588 3.137168 4.464567 4.892168 5.500698 33 H 3.150937 1.079889 2.879961 4.054627 4.431541 34 H 5.195557 5.483804 4.174838 2.766742 2.218539 35 H 7.454296 6.919510 6.345261 5.377744 3.813564 36 H 5.973416 4.902875 2.750878 2.174990 2.208853 37 H 9.268136 9.315260 7.001984 5.728583 5.882036 38 H 11.217628 11.003708 8.618419 7.404170 7.350331 39 H 13.432661 13.014015 10.621135 9.482159 9.287483 40 H 12.408055 11.373883 9.223668 8.393303 7.924317 41 H 9.942572 8.981524 6.797497 5.919175 5.502482 42 H 4.148686 2.668285 1.085139 2.174759 2.907583 43 H 3.892959 3.180762 1.092713 2.117075 3.557845 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446191 0.000000 19 C 2.772377 2.378301 1.348948 0.000000 20 C 2.436843 2.723987 2.345462 1.333394 0.000000 21 C 2.639010 3.742873 4.083283 3.661880 2.647711 22 C 3.118563 4.179283 4.711194 4.633616 3.880058 23 C 4.785090 5.670337 6.419417 6.697089 6.157760 24 C 4.862134 5.630084 6.080229 6.236473 5.774560 25 C 6.107435 6.701612 6.966181 7.141118 6.828459 26 C 7.155296 7.721594 8.096127 8.395724 8.118471 27 C 8.360277 8.825300 9.067296 9.361494 9.174805 28 C 8.658293 9.038373 9.058456 9.245090 9.130723 29 C 7.822591 8.191273 8.069924 8.127799 8.011486 30 C 6.521145 6.990878 6.966044 7.000356 6.782459 31 C 10.017781 10.326171 10.262923 10.451393 10.406308 32 H 5.664187 6.313823 7.002123 6.630695 5.798998 33 H 5.513622 6.103251 5.986578 4.899334 3.914170 34 H 1.081343 2.107995 3.394912 3.853550 3.427193 35 H 3.307571 2.181940 1.088651 2.160185 3.324116 36 H 3.477869 4.397038 4.403360 3.725537 2.718681 37 H 5.620873 6.455946 7.292177 7.671033 7.171176 38 H 7.190486 7.817434 8.373489 8.753992 8.426568 39 H 9.207458 9.664712 9.977426 10.338905 10.161606 40 H 8.326588 8.617152 8.319138 8.282002 8.232114 41 H 5.995414 6.454507 6.286752 6.171558 5.937218 42 H 4.304572 5.236326 5.258075 4.251389 2.951236 43 H 4.680615 5.870456 6.284363 5.535238 4.205840 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864274 3.588320 2.539050 1.474583 0.000000 26 C 6.102822 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119996 4.128567 3.772884 2.484433 1.398625 31 C 8.822931 7.722904 6.621470 5.702798 4.228348 32 H 6.331666 7.342575 9.050859 9.478891 10.911779 33 H 5.010798 6.458570 8.787059 8.609356 9.786136 34 H 2.952527 3.073421 4.322271 4.697439 6.032221 35 H 4.929604 5.373480 6.847064 6.424831 7.131526 36 H 1.084757 2.125540 4.475280 3.907795 4.939664 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307007 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673876 2.143523 42 H 2.759958 4.148527 6.475284 6.207035 7.351390 43 H 3.057990 4.073608 6.035687 6.087526 7.361261 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643856 12.776480 11.402042 33 H 11.074185 12.194538 12.175174 11.023497 9.775752 34 H 6.937732 8.214711 8.683211 7.987183 6.666994 35 H 8.196915 9.055286 8.979255 8.022822 7.044932 36 H 6.270545 7.329583 7.304667 6.205486 4.916347 37 H 2.911689 4.247268 5.289144 5.314834 4.316026 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631823 9.740151 9.747532 8.640755 7.374759 43 H 8.487267 9.693092 9.916947 8.980162 7.666334 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461974 4.166375 0.000000 34 H 10.073519 5.610207 6.085564 0.000000 35 H 10.098067 8.024407 6.979251 4.187781 0.000000 36 H 8.618736 6.901071 4.882467 3.961571 5.184209 37 H 6.628426 9.736952 9.759683 5.032438 7.664665 38 H 4.579120 11.772929 11.295739 6.813300 8.525048 39 H 2.673591 14.052623 13.176788 8.982286 9.940400 40 H 2.673766 13.255368 11.196568 8.610391 8.216519 41 H 4.593569 10.783059 8.885546 6.287871 6.415478 42 H 11.050058 5.198643 2.576484 4.789558 6.248627 43 H 11.272366 4.796766 3.545942 4.768966 7.313758 36 37 38 39 40 36 H 0.000000 37 H 5.545735 0.000000 38 H 6.633904 2.243083 0.000000 39 H 8.333154 4.693644 2.450829 0.000000 40 H 6.514106 6.336645 4.950902 4.297927 0.000000 41 H 4.097655 4.789922 4.289913 4.949499 2.475389 42 H 2.495330 7.476805 8.882147 10.717055 8.887286 43 H 3.194328 6.906352 8.550986 10.577616 9.394416 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010091 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201977 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3989737089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000011 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2757 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1774. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1843 675. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001005 0.000000189 -0.000000567 2 9 0.000000633 0.000001907 -0.000000517 3 9 0.000001294 -0.000000115 0.000000761 4 8 -0.000000584 -0.000000204 -0.000000024 5 1 -0.000000417 0.000000089 -0.000000299 6 7 0.000000791 -0.000000284 0.000000571 7 7 0.000000181 -0.000000113 0.000000026 8 7 0.000000424 -0.000000357 0.000000460 9 7 -0.000000286 -0.000000233 0.000000060 10 7 -0.000000571 -0.000000665 -0.000000180 11 6 0.000000315 0.000000030 -0.000000072 12 6 0.000000902 -0.000000367 0.000000711 13 6 0.000000279 -0.000000775 0.000000343 14 6 0.000000528 0.000000361 0.000000007 15 6 0.000000049 -0.000000070 0.000000034 16 6 0.000000565 0.000000819 -0.000000126 17 6 0.000000634 0.000001601 -0.000000181 18 6 0.000001146 0.000001015 0.000000052 19 6 0.000001692 0.000000828 0.000000351 20 6 0.000001283 0.000000484 0.000000473 21 6 -0.000000048 -0.000000383 0.000000277 22 6 -0.000000316 -0.000000193 -0.000000164 23 6 -0.000001257 0.000000052 -0.000000498 24 6 -0.000000672 -0.000000107 -0.000000365 25 6 -0.000000751 -0.000000240 -0.000000259 26 6 -0.000001207 -0.000000098 -0.000000460 27 6 -0.000001156 -0.000000273 -0.000000581 28 6 -0.000000673 -0.000000405 -0.000000156 29 6 -0.000000204 -0.000000557 0.000000043 30 6 -0.000000224 -0.000000346 0.000000063 31 6 -0.000000720 -0.000000325 0.000000039 32 1 0.000000194 0.000000292 -0.000000050 33 1 0.000001252 -0.000000658 0.000000809 34 1 -0.000000127 0.000000977 -0.000000396 35 1 0.000001521 0.000001623 0.000000081 36 1 0.000000392 -0.000000511 0.000000322 37 1 -0.000001543 0.000000155 -0.000000811 38 1 -0.000001558 0.000000035 -0.000000748 39 1 -0.000001534 -0.000000129 -0.000000649 40 1 0.000000189 -0.000000636 0.000000354 41 1 0.000000130 -0.000000507 0.000000274 42 1 0.000000617 -0.000000875 0.000000637 43 1 -0.000000159 -0.000001032 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 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 0.000000209 RMS 0.000000058 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 120 DE= -1.34D-10 DEPred=-4.70D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00050 0.00214 0.00301 0.00354 0.00917 Eigenvalues --- 0.01178 0.01460 0.01530 0.01540 0.01826 Eigenvalues --- 0.01861 0.01940 0.01981 0.02038 0.02108 Eigenvalues --- 0.02129 0.02146 0.02170 0.02182 0.02211 Eigenvalues --- 0.02228 0.02235 0.02242 0.02253 0.02388 Eigenvalues --- 0.02448 0.02538 0.02588 0.02651 0.02837 Eigenvalues --- 0.03011 0.03695 0.04268 0.05238 0.05613 Eigenvalues --- 0.05749 0.05803 0.06489 0.06704 0.07421 Eigenvalues --- 0.07950 0.08204 0.09112 0.10284 0.12529 Eigenvalues --- 0.13006 0.14267 0.15738 0.15883 0.15930 Eigenvalues --- 0.15992 0.16002 0.16014 0.16020 0.16106 Eigenvalues --- 0.16798 0.17623 0.20034 0.20678 0.21140 Eigenvalues --- 0.21990 0.22592 0.22863 0.23099 0.23880 Eigenvalues --- 0.24158 0.24324 0.24377 0.24599 0.25008 Eigenvalues --- 0.25230 0.25781 0.26006 0.27134 0.28586 Eigenvalues --- 0.29248 0.30011 0.30748 0.31761 0.32336 Eigenvalues --- 0.33258 0.33829 0.34408 0.35021 0.35081 Eigenvalues --- 0.35275 0.35360 0.35391 0.35475 0.35489 Eigenvalues --- 0.35539 0.35655 0.35757 0.35865 0.35930 Eigenvalues --- 0.36074 0.36246 0.36628 0.40762 0.42455 Eigenvalues --- 0.42731 0.42915 0.43468 0.46059 0.46428 Eigenvalues --- 0.46889 0.47938 0.48430 0.49143 0.49965 Eigenvalues --- 0.51057 0.51513 0.52188 0.52642 0.53197 Eigenvalues --- 0.54880 0.56359 0.56415 0.59311 0.60644 Eigenvalues --- 0.65039 0.67550 1.34395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.84800965D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.36689 0.38380 0.24931 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96286 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54022 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95470 -0.00000 -0.00000 -0.00000 -0.00001 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00000 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00000 -0.00001 -3.02767 D22 1.18541 -0.00000 -0.00001 0.00000 -0.00001 1.18540 D23 2.25191 -0.00000 -0.00001 0.00000 -0.00001 2.25191 D24 0.09528 -0.00000 -0.00001 0.00000 -0.00001 0.09528 D25 -1.97482 -0.00000 -0.00001 0.00000 -0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00001 0.00000 0.00001 -1.35012 D32 -2.65868 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01869 0.00000 0.00000 0.00000 0.00001 -3.01868 D34 0.76448 0.00000 0.00001 0.00000 0.00001 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00001 -0.54406 D36 -0.92361 -0.00000 0.00000 0.00000 0.00001 -0.92360 D37 2.85956 0.00000 0.00001 0.00000 0.00001 2.85956 D38 1.55101 -0.00000 0.00000 0.00000 0.00001 1.55102 D39 -0.03821 -0.00000 -0.00001 -0.00000 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45042 -0.00000 -0.00001 -0.00000 -0.00001 2.45041 D42 -0.07507 -0.00000 -0.00001 -0.00000 -0.00001 -0.07508 D43 0.10045 0.00000 0.00001 0.00000 0.00001 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00001 0.00000 0.00001 -2.36163 D46 0.21160 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85306 0.00000 0.00001 0.00000 0.00001 -2.85305 D48 0.30297 0.00000 0.00001 0.00000 0.00001 0.30298 D49 -0.25773 0.00000 0.00001 0.00000 0.00001 -0.25772 D50 2.89830 0.00000 0.00001 0.00000 0.00001 2.89831 D51 2.32126 0.00000 0.00001 0.00000 0.00001 2.32127 D52 -0.80590 0.00000 0.00001 0.00000 0.00001 -0.80589 D53 0.03130 -0.00000 -0.00002 -0.00000 -0.00002 0.03129 D54 3.04263 -0.00000 -0.00001 -0.00000 -0.00001 3.04262 D55 -2.52022 -0.00000 -0.00001 -0.00000 -0.00001 -2.52024 D56 0.49111 -0.00000 -0.00001 -0.00000 -0.00001 0.49110 D57 1.19208 -0.00000 -0.00002 -0.00000 -0.00002 1.19206 D58 -2.07978 -0.00000 -0.00002 -0.00000 -0.00002 -2.07980 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20396 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46909 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48439 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76662 0.00000 0.00001 0.00000 0.00001 2.76663 D74 -0.24019 0.00000 0.00000 0.00000 0.00001 -0.24019 D75 -0.09138 -0.00000 -0.00003 0.00000 -0.00003 -0.09140 D76 3.02313 -0.00000 -0.00003 0.00000 -0.00003 3.02311 D77 1.24753 -0.00000 -0.00002 0.00000 -0.00002 1.24751 D78 -1.92114 -0.00000 -0.00002 0.00000 -0.00002 -1.92116 D79 -2.68795 -0.00000 -0.00002 0.00000 -0.00002 -2.68797 D80 0.42656 -0.00000 -0.00002 0.00000 -0.00002 0.42654 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 0.00000 -0.00002 -0.00000 -0.00002 -3.14158 D86 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 D87 -0.00065 -0.00000 -0.00002 0.00000 -0.00002 -0.00067 D88 3.14093 -0.00000 -0.00002 0.00000 -0.00002 3.14091 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14118 D100 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.939499D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732478 5.276428 7.318775 2 9 0 -1.124408 7.878702 3.771798 3 9 0 3.833928 9.718397 3.960057 4 8 0 3.139082 5.677520 4.877581 5 1 0 3.376416 5.429723 3.957974 6 7 0 5.319150 7.406065 0.969655 7 7 0 4.495490 6.001711 2.519261 8 7 0 4.997228 7.113000 3.110238 9 7 0 2.016849 7.547584 8.471755 10 7 0 -0.447719 9.373970 15.437925 11 6 0 4.708872 6.227697 1.237354 12 6 0 5.478512 7.936205 2.169386 13 6 0 4.933972 7.260245 4.555030 14 6 0 3.530283 6.987451 5.059163 15 6 0 2.380737 8.044581 4.920329 16 6 0 1.044458 7.520393 4.566197 17 6 0 0.090677 8.348031 4.105469 18 6 0 0.283307 9.778587 4.194159 19 6 0 1.558795 10.217519 4.182719 20 6 0 2.589542 9.395961 4.384076 21 6 0 3.039337 7.615315 6.291258 22 6 0 2.290216 6.928042 7.363108 23 6 0 1.089587 5.482282 8.895312 24 6 0 1.333004 6.743724 9.357241 25 6 0 0.942555 7.293528 10.668599 26 6 0 0.246918 6.522306 11.606534 27 6 0 -0.112780 7.051947 12.832762 28 6 0 0.221295 8.374069 13.142936 29 6 0 0.915961 9.154768 12.215123 30 6 0 1.270533 8.614377 10.990998 31 6 0 -0.148963 8.927367 14.412672 32 1 0 4.414238 5.518378 0.477270 33 1 0 5.925165 8.892203 2.399008 34 1 0 0.837597 6.466768 4.694196 35 1 0 -0.579342 10.398789 4.431535 36 1 0 3.646342 8.420481 6.691197 37 1 0 0.579867 4.667480 9.386917 38 1 0 -0.019795 5.495992 11.383263 39 1 0 -0.651467 6.446408 13.552194 40 1 0 1.174711 10.179393 12.455802 41 1 0 1.808558 9.212734 10.266884 42 1 0 5.278490 8.256958 4.810760 43 1 0 5.595323 6.522917 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952157 5.291977 0.000000 4 O 2.845846 4.923952 4.201589 0.000000 5 H 3.744465 5.127336 4.313009 0.981533 0.000000 6 N 7.596769 7.042359 4.061437 4.797129 4.075560 7 N 5.585303 6.056005 4.040707 2.739820 1.910338 8 N 5.634126 6.204707 2.977173 2.938845 2.485782 9 N 2.562885 5.662750 5.326314 4.204121 5.167976 10 N 9.352203 11.781013 12.255308 11.749458 12.726758 11 C 6.837216 6.570874 4.512608 4.002273 3.132727 12 C 6.900971 6.794820 3.014527 4.231891 3.728311 13 C 4.671551 6.140025 2.758007 2.414682 2.476544 14 C 3.356419 4.910986 2.959443 1.379105 1.913847 15 C 3.719604 3.692246 2.415688 2.485939 2.958883 16 C 3.617380 2.337399 3.602745 2.807239 3.190433 17 C 4.738733 1.344633 3.988856 4.125598 4.397085 18 C 5.668577 2.402002 3.558839 5.043934 5.341884 19 C 5.854861 3.583086 2.339857 4.857132 5.126133 20 C 5.130066 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873790 3.238646 2.400726 3.214755 22 C 1.743808 5.045881 4.663677 2.908990 3.875529 23 C 1.714979 6.074125 7.059237 4.514501 5.441476 24 C 2.543202 6.206788 6.650781 4.946318 5.920660 25 C 3.989234 7.223616 7.697049 6.400946 7.377665 26 C 4.705738 8.068670 9.030518 7.372726 8.335944 27 C 6.079597 9.154670 10.070321 8.703365 9.673054 28 C 6.767562 9.480218 9.959096 9.170657 10.148275 29 C 6.299400 8.779589 8.773729 8.418613 9.386709 30 C 4.984026 7.641585 7.564654 7.034947 8.002512 31 C 8.197106 10.736824 11.213666 10.596731 11.574218 32 H 7.352318 6.863064 5.486960 4.584113 3.633213 33 H 7.406522 7.253152 2.737288 4.923390 4.573321 34 H 3.017637 2.587246 4.482193 2.439954 2.839557 35 H 6.318168 2.661427 4.490231 6.026277 6.368979 36 H 3.733872 5.619294 3.029669 3.327213 4.060542 37 H 2.444696 6.689249 8.096387 5.282412 6.154276 38 H 4.431560 8.051824 9.369305 7.234318 8.165387 39 H 6.775511 9.896023 11.083039 9.497808 10.454977 40 H 7.123146 9.273136 8.914125 9.030783 9.980979 41 H 4.918500 7.250384 6.643334 6.581233 7.521416 42 H 5.267628 6.497663 2.224019 3.351869 3.512604 43 H 4.666437 6.967231 3.798651 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630654 6.149585 0.000000 10 N 15.699053 14.237252 13.664967 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200972 14.602791 13 C 3.608953 2.433214 1.453653 4.892127 12.323467 14 C 4.483231 2.890400 2.442540 3.774919 11.368319 15 C 4.964856 3.796133 3.315162 3.604448 10.972113 16 C 5.587591 4.290217 4.232042 4.024881 11.129098 17 C 6.169080 5.236759 5.156552 4.838937 11.391532 18 C 6.433195 5.900217 5.522798 5.126439 11.274768 19 C 5.689316 5.400398 4.755110 5.072889 11.463741 20 C 4.802990 4.316377 3.554086 4.522566 11.463552 21 C 5.793168 4.353397 3.768893 2.409281 9.945549 22 C 7.090782 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247345 7.169100 2.303191 7.766230 24 C 9.310191 7.570328 7.251755 1.377650 6.860313 25 C 10.641276 8.983532 8.579149 2.458612 5.385868 26 C 11.817435 10.044895 9.751996 3.743086 4.826393 27 C 13.052378 11.344931 10.983779 4.878459 3.505831 28 C 13.233062 11.694413 11.182793 5.072181 2.591208 29 C 12.202728 10.805764 10.184522 4.219928 3.506298 30 C 10.875598 9.433806 8.845834 2.835775 4.827477 31 C 14.592098 13.098993 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345828 14.520988 34 H 5.902440 4.280981 4.497674 4.102286 11.204087 35 H 7.465468 6.981763 6.606086 5.585066 11.054782 36 H 6.046765 4.896585 4.044461 2.566629 9.704419 37 H 10.040465 8.017292 8.055454 3.346257 7.734448 38 H 11.857316 9.960626 9.809596 4.102905 5.626911 39 H 13.960282 12.182550 11.890607 5.843231 3.488282 40 H 12.521952 11.278982 10.552439 4.848529 3.489133 41 H 10.100831 8.806585 8.111356 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123276 43 H 4.151317 2.778065 2.083236 5.078779 12.379512 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720762 4.144351 2.695855 1.567882 0.000000 16 C 5.116658 5.057513 3.898220 2.589665 1.478454 17 C 5.835206 5.739929 4.984264 3.819895 2.449583 18 C 6.398214 5.872327 5.301034 4.368240 2.816614 19 C 5.875103 4.962064 4.502877 3.884360 2.437482 20 C 4.942805 3.921975 3.175982 2.672388 1.468807 21 C 5.500435 4.800248 2.594264 1.467412 1.580338 22 C 6.623084 6.177084 3.871060 2.617146 2.687381 23 C 8.502894 8.397767 6.064528 4.789423 4.902340 24 C 8.808822 8.382870 6.024532 4.833312 4.740903 25 C 10.211245 9.655287 7.301249 6.185126 5.972860 26 C 11.292286 10.882483 8.499220 7.339271 7.181632 27 C 12.584960 12.072781 9.697110 8.585156 8.355211 28 C 12.903029 12.175748 9.859110 8.844178 8.507820 29 C 11.977702 11.100387 8.854979 7.920839 7.522772 30 C 10.613765 9.797339 7.528356 6.552864 6.197600 31 C 14.299503 13.511067 11.215553 10.236613 9.863228 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054623 4.431534 34 H 5.195545 5.483794 4.174837 2.766743 2.218538 35 H 7.454262 6.919482 6.345261 5.377747 3.813566 36 H 5.973414 4.902871 2.750881 2.174989 2.208852 37 H 9.268136 9.315258 7.001985 5.728583 5.882036 38 H 11.217627 11.003706 8.618420 7.404170 7.350331 39 H 13.432660 13.014009 10.621130 9.482158 9.287491 40 H 12.408053 11.373871 9.223647 8.393299 7.924346 41 H 9.942570 8.981512 6.797478 5.919170 5.502510 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892959 3.180764 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742879 4.083292 3.661886 2.647709 22 C 3.118573 4.179300 4.711213 4.633628 3.880058 23 C 4.785099 5.670356 6.419437 6.697101 6.157760 24 C 4.862157 5.630123 6.080269 6.236499 5.774567 25 C 6.107468 6.701668 6.966240 7.141157 6.828472 26 C 7.155319 7.721636 8.096172 8.395752 8.118478 27 C 8.360308 8.825354 9.067355 9.361531 9.174816 28 C 8.658337 9.038448 9.058539 9.245145 9.130744 29 C 7.822644 8.191362 8.070023 8.127865 8.011513 30 C 6.521195 6.990960 6.966135 7.000417 6.782484 31 C 10.017829 10.326253 10.263014 10.451453 10.406331 32 H 5.664169 6.313790 7.002088 6.630674 5.798992 33 H 5.513608 6.103227 5.986552 4.899313 3.914160 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397043 4.403368 3.725541 2.718675 37 H 5.620880 6.455962 7.292194 7.671043 7.171174 38 H 7.190495 7.817456 8.373513 8.754005 8.426566 39 H 9.207483 9.664758 9.977476 10.338936 10.161613 40 H 8.326650 8.617255 8.319254 8.282082 8.232149 41 H 5.995473 6.454600 6.286857 6.171632 5.937250 42 H 4.304575 5.236328 5.258080 4.251395 2.951242 43 H 4.680613 5.870452 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050859 9.478891 10.911780 33 H 5.010794 6.458565 8.787056 8.609350 9.786128 34 H 2.952529 3.073428 4.322278 4.697458 6.032249 35 H 4.929618 5.373506 6.847092 6.424885 7.131604 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475284 6.207030 7.351381 43 H 3.057995 4.073608 6.035688 6.087519 7.361248 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643857 12.776481 11.402043 33 H 11.074179 12.194529 12.175162 11.023483 9.775739 34 H 6.937751 8.214737 8.683249 7.987229 6.667036 35 H 8.196977 9.055366 8.979366 8.022952 7.045049 36 H 6.270542 7.329578 7.304659 6.205475 4.916336 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631818 9.740142 9.747517 8.640735 7.374741 43 H 8.487260 9.693079 9.916925 8.980133 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461961 4.166375 0.000000 34 H 10.073560 5.610194 6.085555 0.000000 35 H 10.098188 8.024368 6.979225 4.187780 0.000000 36 H 8.618727 6.901069 4.882462 3.961572 5.184224 37 H 6.628427 9.736952 9.759680 5.032443 7.664690 38 H 4.579120 11.772928 11.295735 6.813306 8.525083 39 H 2.673591 14.052624 13.176780 8.982307 9.940469 40 H 2.673766 13.255370 11.196551 8.610444 8.216671 41 H 4.593569 10.783060 8.885531 6.287920 6.415613 42 H 11.050041 5.198643 2.576484 4.789561 6.248635 43 H 11.272341 4.796765 3.545947 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633904 2.243083 0.000000 39 H 8.333151 4.693644 2.450829 0.000000 40 H 6.514093 6.336645 4.950902 4.297927 0.000000 41 H 4.097640 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882147 10.717049 8.887262 43 H 3.194336 6.906353 8.550988 10.577607 9.394380 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010058 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201967 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982668129 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000004 0.000000 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 466. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2463 1664. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000956 0.000000143 -0.000000457 2 9 0.000000708 0.000001963 -0.000000428 3 9 0.000001107 -0.000000199 0.000000717 4 8 -0.000000443 -0.000000007 -0.000000219 5 1 -0.000000425 0.000000079 -0.000000188 6 7 0.000000854 -0.000000177 0.000000471 7 7 0.000000062 -0.000000075 0.000000052 8 7 0.000000433 -0.000000495 0.000000369 9 7 -0.000000276 -0.000000149 -0.000000102 10 7 -0.000000730 -0.000000464 0.000000094 11 6 0.000000356 0.000000077 0.000000159 12 6 0.000000904 -0.000000421 0.000000573 13 6 0.000000189 -0.000000680 0.000000415 14 6 0.000000050 -0.000000126 0.000000108 15 6 0.000000649 0.000000361 0.000000105 16 6 0.000000363 0.000000902 -0.000000230 17 6 0.000000542 0.000001330 -0.000000234 18 6 0.000001326 0.000001327 0.000000116 19 6 0.000001583 0.000000674 0.000000471 20 6 0.000001299 0.000000371 0.000000311 21 6 0.000000113 -0.000000243 0.000000136 22 6 -0.000000303 -0.000000178 -0.000000178 23 6 -0.000001170 0.000000006 -0.000000589 24 6 -0.000000768 -0.000000220 -0.000000252 25 6 -0.000000702 -0.000000215 -0.000000253 26 6 -0.000001196 -0.000000159 -0.000000401 27 6 -0.000001086 -0.000000001 -0.000000391 28 6 -0.000000732 -0.000000325 -0.000000032 29 6 -0.000000384 -0.000000605 0.000000238 30 6 -0.000000252 -0.000000312 0.000000096 31 6 -0.000000485 -0.000000730 -0.000000629 32 1 0.000000179 0.000000312 -0.000000032 33 1 0.000001273 -0.000000655 0.000000856 34 1 -0.000000112 0.000000897 -0.000000430 35 1 0.000001523 0.000001571 0.000000142 36 1 0.000000356 -0.000000582 0.000000393 37 1 -0.000001572 0.000000172 -0.000000796 38 1 -0.000001503 -0.000000003 -0.000000738 39 1 -0.000001469 -0.000000139 -0.000000691 40 1 0.000000111 -0.000000659 0.000000276 41 1 0.000000097 -0.000000477 0.000000213 42 1 0.000000613 -0.000000863 0.000000617 43 1 -0.000000125 -0.000001029 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001963 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 0.000000379 RMS 0.000000080 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 121 DE= 1.54D-10 DEPred=-2.94D-11 R=-5.23D+00 Trust test=-5.23D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00049 0.00164 0.00217 0.00420 0.00938 Eigenvalues --- 0.01178 0.01457 0.01531 0.01541 0.01826 Eigenvalues --- 0.01861 0.01945 0.01987 0.02044 0.02107 Eigenvalues --- 0.02127 0.02167 0.02171 0.02182 0.02211 Eigenvalues --- 0.02230 0.02236 0.02244 0.02254 0.02389 Eigenvalues --- 0.02448 0.02537 0.02588 0.02648 0.02831 Eigenvalues --- 0.03027 0.03696 0.04634 0.05231 0.05619 Eigenvalues --- 0.05748 0.05806 0.06535 0.06711 0.07422 Eigenvalues --- 0.07935 0.08236 0.09137 0.10296 0.12557 Eigenvalues --- 0.13011 0.14329 0.15736 0.15882 0.15931 Eigenvalues --- 0.16000 0.16003 0.16014 0.16020 0.16108 Eigenvalues --- 0.16785 0.17648 0.19989 0.20698 0.21134 Eigenvalues --- 0.21996 0.22630 0.22864 0.23106 0.23913 Eigenvalues --- 0.24258 0.24324 0.24387 0.24623 0.25011 Eigenvalues --- 0.25245 0.25793 0.26008 0.27152 0.28599 Eigenvalues --- 0.29319 0.30018 0.30769 0.31764 0.32325 Eigenvalues --- 0.33243 0.33802 0.34427 0.35021 0.35085 Eigenvalues --- 0.35291 0.35365 0.35400 0.35474 0.35488 Eigenvalues --- 0.35529 0.35649 0.35761 0.35864 0.35921 Eigenvalues --- 0.36066 0.36250 0.36582 0.40731 0.42461 Eigenvalues --- 0.42749 0.43020 0.43553 0.46068 0.46493 Eigenvalues --- 0.46890 0.47929 0.48412 0.49202 0.49982 Eigenvalues --- 0.51151 0.51615 0.52188 0.52881 0.53179 Eigenvalues --- 0.54949 0.56374 0.56419 0.59336 0.60647 Eigenvalues --- 0.65038 0.67479 1.36123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.68311366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31283 0.68717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 -0.00000 0.00000 -0.00000 -0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87104 0.00000 0.00000 -0.00001 -0.00000 -0.87105 D21 -3.02767 0.00000 0.00000 -0.00001 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00001 -0.00000 1.18540 D23 2.25191 0.00000 0.00001 -0.00001 -0.00001 2.25190 D24 0.09528 0.00000 0.00001 -0.00001 -0.00001 0.09527 D25 -1.97483 0.00000 0.00001 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00001 0.00001 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00001 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00001 0.00000 -3.01868 D34 0.76449 -0.00000 -0.00001 0.00001 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00001 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00001 0.00000 -0.92360 D37 2.85956 0.00000 -0.00001 0.00001 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00001 0.00000 1.55102 D39 -0.03822 -0.00000 0.00001 -0.00001 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00001 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00001 -0.00001 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00001 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00001 0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 -0.00000 0.00001 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 -0.00000 -0.00001 0.00001 0.00000 -2.85305 D48 0.30298 -0.00000 -0.00001 0.00001 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00001 0.00001 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00001 0.00000 2.89831 D51 2.32127 -0.00000 -0.00001 0.00001 0.00000 2.32127 D52 -0.80589 -0.00000 -0.00001 0.00001 0.00000 -0.80588 D53 0.03129 0.00000 0.00001 -0.00002 -0.00001 0.03128 D54 3.04262 0.00000 0.00001 -0.00001 -0.00000 3.04262 D55 -2.52024 0.00000 0.00001 -0.00001 -0.00001 -2.52024 D56 0.49110 0.00000 0.00001 -0.00001 -0.00000 0.49109 D57 1.19206 0.00000 0.00001 -0.00002 -0.00001 1.19205 D58 -2.07980 0.00000 0.00001 -0.00002 -0.00000 -2.07980 D59 -0.21469 0.00000 0.00000 -0.00000 -0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76663 0.00000 -0.00001 0.00001 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00001 0.00000 -0.24019 D75 -0.09140 0.00000 0.00002 -0.00002 -0.00001 -0.09141 D76 3.02311 0.00000 0.00002 -0.00002 -0.00001 3.02310 D77 1.24751 0.00000 0.00002 -0.00002 -0.00000 1.24751 D78 -1.92116 0.00000 0.00001 -0.00002 -0.00001 -1.92117 D79 -2.68797 0.00000 0.00002 -0.00002 -0.00001 -2.68798 D80 0.42654 0.00000 0.00002 -0.00002 -0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00001 0.00003 0.00004 -3.14154 D86 0.00000 0.00000 0.00001 0.00002 0.00004 0.00004 D87 -0.00067 0.00000 0.00001 0.00003 0.00004 -0.00063 D88 3.14091 0.00000 0.00001 0.00002 0.00004 3.14095 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.807484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732458 5.276432 7.318769 2 9 0 -1.124401 7.878717 3.771778 3 9 0 3.833941 9.718397 3.960072 4 8 0 3.139074 5.677520 4.877580 5 1 0 3.376409 5.429722 3.957974 6 7 0 5.319149 7.406064 0.969659 7 7 0 4.495489 6.001707 2.519263 8 7 0 4.997229 7.112994 3.110242 9 7 0 2.016847 7.547583 8.471756 10 7 0 -0.447711 9.373967 15.437930 11 6 0 4.708871 6.227696 1.237356 12 6 0 5.478512 7.936201 2.169392 13 6 0 4.933972 7.260237 4.555035 14 6 0 3.530280 6.987449 5.059165 15 6 0 2.380738 8.044584 4.920329 16 6 0 1.044459 7.520400 4.566190 17 6 0 0.090684 8.348042 4.105456 18 6 0 0.283319 9.778597 4.194147 19 6 0 1.558808 10.217526 4.182715 20 6 0 2.589550 9.395964 4.384079 21 6 0 3.039333 7.615314 6.291259 22 6 0 2.290208 6.928042 7.363106 23 6 0 1.089570 5.482286 8.895308 24 6 0 1.332998 6.743724 9.357240 25 6 0 0.942553 7.293526 10.668600 26 6 0 0.246951 6.522292 11.606551 27 6 0 -0.112745 7.051933 12.832780 28 6 0 0.221299 8.374067 13.142939 29 6 0 0.915931 9.154778 12.215111 30 6 0 1.270501 8.614386 10.990986 31 6 0 -0.148957 8.927364 14.412676 32 1 0 4.414236 5.518379 0.477270 33 1 0 5.925167 8.892199 2.399016 34 1 0 0.837593 6.466776 4.694188 35 1 0 -0.579330 10.398802 4.431517 36 1 0 3.646339 8.420478 6.691199 37 1 0 0.579843 4.667487 9.386909 38 1 0 -0.019734 5.495968 11.383293 39 1 0 -0.651404 6.446385 13.552224 40 1 0 1.174657 10.179411 12.455779 41 1 0 1.808500 9.212753 10.266860 42 1 0 5.278494 8.256947 4.810767 43 1 0 5.595318 6.522903 5.016534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127332 4.313012 0.981533 0.000000 6 N 7.596767 7.042344 4.061440 4.797128 4.075560 7 N 5.585304 6.055999 4.040713 2.739821 1.910339 8 N 5.634127 6.204701 2.977175 2.938845 2.485782 9 N 2.562885 5.662763 5.326309 4.204121 5.167976 10 N 9.352203 11.781035 12.255301 11.749457 12.726757 11 C 6.837216 6.570862 4.512614 4.002273 3.132727 12 C 6.900970 6.794808 3.014527 4.231890 3.728310 13 C 4.671552 6.140023 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958882 16 C 3.617379 2.337399 3.602746 2.807238 3.190431 17 C 4.738733 1.344633 3.988858 4.125596 4.397082 18 C 5.668577 2.402002 3.558839 5.043933 5.341881 19 C 5.854861 3.583086 2.339857 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045886 4.663672 2.908989 3.875529 23 C 1.714979 6.074134 7.059232 4.514501 5.441476 24 C 2.543202 6.206803 6.650776 4.946317 5.920659 25 C 3.989234 7.223635 7.697043 6.400945 7.377664 26 C 4.705738 8.068715 9.030516 7.372724 8.335943 27 C 6.079597 9.154714 10.070318 8.703364 9.673053 28 C 6.767562 9.480239 9.959089 9.170656 10.148274 29 C 6.299401 8.779587 8.773717 8.418613 9.386709 30 C 4.984026 7.641578 7.564642 7.034947 8.002511 31 C 8.197106 10.736846 11.213659 10.596730 11.574217 32 H 7.352318 6.863051 5.486967 4.584113 3.633214 33 H 7.406521 7.253139 2.737284 4.923388 4.573320 34 H 3.017636 2.587245 4.482195 2.439953 2.839556 35 H 6.318170 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619295 3.029660 3.327213 4.060541 37 H 2.444696 6.689255 8.096382 5.282412 6.154276 38 H 4.431560 8.051890 9.369308 7.234316 8.165387 39 H 6.775511 9.896081 11.083040 9.497806 10.454976 40 H 7.123146 9.273118 8.914110 9.030783 9.980979 41 H 4.918500 7.250355 6.643317 6.581233 7.521416 42 H 5.267629 6.497663 2.224017 3.351869 3.512604 43 H 4.666440 6.967228 3.798650 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602788 13 C 3.608953 2.433214 1.453653 4.892126 12.323465 14 C 4.483229 2.890401 2.442540 3.774919 11.368318 15 C 4.964852 3.796133 3.315161 3.604451 10.972116 16 C 5.587582 4.290215 4.232038 4.024888 11.129107 17 C 6.169067 5.236755 5.156547 4.838948 11.391548 18 C 6.433181 5.900213 5.522792 5.126450 11.274786 19 C 5.689306 5.400397 4.755107 5.072896 11.463751 20 C 4.802985 4.316377 3.554085 4.522567 11.463554 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044894 9.751992 3.743086 4.826393 27 C 13.052376 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694413 11.182791 5.072181 2.591208 29 C 12.202725 10.805765 10.184523 4.219928 3.506298 30 C 10.875595 9.433808 8.845835 2.835775 4.827477 31 C 14.592095 13.098993 12.550705 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902433 4.280980 4.497672 4.102292 11.204096 35 H 7.465453 6.981758 6.606081 5.585081 11.054807 36 H 6.046763 4.896586 4.044461 2.566627 9.704417 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809590 4.102905 5.626911 39 H 13.960280 12.182548 11.890602 5.843231 3.488282 40 H 12.521949 11.278984 10.552442 4.848529 3.489133 41 H 10.100827 8.806587 8.111360 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123273 43 H 4.151318 2.778063 2.083235 5.078778 12.379509 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720759 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057505 3.898220 2.589665 1.478453 17 C 5.835196 5.739917 4.984263 3.819894 2.449582 18 C 6.398205 5.872316 5.301033 4.368240 2.816614 19 C 5.875098 4.962055 4.502877 3.884361 2.437482 20 C 4.942803 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580339 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740905 25 C 10.211245 9.655284 7.301248 6.185126 5.972863 26 C 11.292286 10.882479 8.499212 7.339270 7.181643 27 C 12.584960 12.072777 9.697103 8.585155 8.355220 28 C 12.903028 12.175745 9.859108 8.844177 8.507824 29 C 11.977700 11.100385 8.854982 7.920839 7.522768 30 C 10.613763 9.797337 7.528360 6.552864 6.197595 31 C 14.299502 13.511063 11.215550 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195540 5.483789 4.174836 2.766743 2.218538 35 H 7.454251 6.919470 6.345261 5.377748 3.813566 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268135 9.315257 7.001985 5.728584 5.882036 38 H 11.217627 11.003700 8.618408 7.404168 7.350348 39 H 13.432660 13.014004 10.621120 9.482156 9.287505 40 H 12.408051 11.373870 9.223653 8.393299 7.924338 41 H 9.942568 8.981512 6.797488 5.919171 5.502497 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083294 3.661888 2.647708 22 C 3.118576 4.179305 4.711218 4.633631 3.880058 23 C 4.785103 5.670363 6.419443 6.697105 6.157760 24 C 4.862165 5.630135 6.080281 6.236506 5.774568 25 C 6.107477 6.701683 6.966256 7.141166 6.828474 26 C 7.155343 7.721672 8.096208 8.395777 8.118489 27 C 8.360329 8.825388 9.067390 9.361555 9.174827 28 C 8.658347 9.038464 9.058556 9.245155 9.130746 29 C 7.822641 8.191359 8.070020 8.127860 8.011507 30 C 6.521189 6.990953 6.966128 7.000409 6.782476 31 C 10.017838 10.326269 10.263031 10.451464 10.406334 32 H 5.664163 6.313780 7.002079 6.630669 5.798991 33 H 5.513599 6.103215 5.986539 4.899302 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725541 2.718672 37 H 5.620882 6.455967 7.292199 7.671046 7.171174 38 H 7.190531 7.817508 8.373564 8.754041 8.426585 39 H 9.207512 9.664803 9.977523 10.338968 10.161629 40 H 8.326638 8.617238 8.319237 8.282066 8.232135 41 H 5.995453 6.454573 6.286828 6.171607 5.937232 42 H 4.304576 5.236329 5.258081 4.251397 2.951244 43 H 4.680612 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911780 33 H 5.010791 6.458563 8.787053 8.609347 9.786124 34 H 2.952530 3.073431 4.322281 4.697465 6.032258 35 H 4.929622 5.373513 6.847101 6.424901 7.131625 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207029 7.351379 43 H 3.057996 4.073609 6.035688 6.087517 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643857 12.776480 11.402041 33 H 11.074173 12.194523 12.175157 11.023480 9.775737 34 H 6.937773 8.214757 8.683258 7.987225 6.667031 35 H 8.197023 9.055411 8.979390 8.022951 7.045044 36 H 6.270537 7.329574 7.304657 6.205476 4.916338 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631809 9.740134 9.747514 8.640738 7.374746 43 H 8.487246 9.693067 9.916922 8.980141 7.666317 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073569 5.610189 6.085548 0.000000 35 H 10.098213 8.024356 6.979211 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184227 37 H 6.628427 9.736952 9.759679 5.032445 7.664697 38 H 4.579120 11.772931 11.295727 6.813340 8.525147 39 H 2.673591 14.052627 13.176773 8.982334 9.940529 40 H 2.673766 13.255367 11.196550 8.610433 8.216653 41 H 4.593569 10.783057 8.885531 6.287902 6.415581 42 H 11.050038 5.198644 2.576485 4.789562 6.248638 43 H 11.272338 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514095 6.336645 4.950902 4.297927 0.000000 41 H 4.097646 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882135 10.717038 8.887269 43 H 3.194340 6.906354 8.550966 10.577589 9.394394 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010078 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981876753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000032 0.000024 -0.000016 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2815. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3269 2668. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000979 0.000000090 -0.000000497 2 9 0.000000540 0.000001905 -0.000000496 3 9 0.000001450 -0.000000085 0.000000628 4 8 -0.000000421 0.000000009 -0.000000202 5 1 -0.000000398 0.000000047 -0.000000240 6 7 0.000000876 -0.000000127 0.000000510 7 7 0.000000022 -0.000000153 0.000000099 8 7 0.000000448 -0.000000415 0.000000337 9 7 -0.000000271 -0.000000282 -0.000000090 10 7 -0.000000647 -0.000000546 -0.000000051 11 6 0.000000397 0.000000084 0.000000140 12 6 0.000000882 -0.000000439 0.000000534 13 6 0.000000243 -0.000000665 0.000000391 14 6 -0.000000075 -0.000000239 0.000000139 15 6 0.000000505 0.000000264 0.000000189 16 6 0.000000274 0.000000937 -0.000000218 17 6 0.000001000 0.000001262 -0.000000133 18 6 0.000001421 0.000001418 0.000000104 19 6 0.000001323 0.000000697 0.000000410 20 6 0.000001026 0.000000271 0.000000431 21 6 0.000000117 -0.000000164 0.000000056 22 6 -0.000000328 -0.000000100 -0.000000049 23 6 -0.000001152 0.000000050 -0.000000556 24 6 -0.000000740 -0.000000103 -0.000000296 25 6 -0.000000722 -0.000000230 -0.000000256 26 6 -0.000001186 -0.000000113 -0.000000520 27 6 -0.000001167 -0.000000210 -0.000000457 28 6 -0.000000678 -0.000000376 -0.000000144 29 6 -0.000000197 -0.000000502 0.000000102 30 6 -0.000000236 -0.000000418 0.000000053 31 6 -0.000000651 -0.000000523 -0.000000157 32 1 0.000000194 0.000000311 -0.000000015 33 1 0.000001246 -0.000000679 0.000000854 34 1 -0.000000083 0.000001001 -0.000000433 35 1 0.000001533 0.000001558 0.000000094 36 1 0.000000374 -0.000000587 0.000000416 37 1 -0.000001594 0.000000166 -0.000000801 38 1 -0.000001578 0.000000039 -0.000000754 39 1 -0.000001536 -0.000000118 -0.000000674 40 1 0.000000165 -0.000000656 0.000000334 41 1 0.000000123 -0.000000497 0.000000253 42 1 0.000000604 -0.000000854 0.000000618 43 1 -0.000000122 -0.000001026 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001905 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 0.000000157 RMS 0.000000026 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 122 DE= -9.55D-12 DEPred=-2.81D-11 R= 3.40D-01 Trust test= 3.40D-01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 0 Eigenvalues --- 0.00055 0.00214 0.00288 0.00353 0.00949 Eigenvalues --- 0.01198 0.01511 0.01536 0.01567 0.01826 Eigenvalues --- 0.01861 0.01941 0.01981 0.02041 0.02108 Eigenvalues --- 0.02129 0.02144 0.02171 0.02182 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02255 0.02400 Eigenvalues --- 0.02446 0.02538 0.02588 0.02651 0.02858 Eigenvalues --- 0.03010 0.03694 0.04296 0.05230 0.05618 Eigenvalues --- 0.05752 0.05806 0.06477 0.06699 0.07423 Eigenvalues --- 0.08029 0.08186 0.09131 0.10411 0.12572 Eigenvalues --- 0.13042 0.14284 0.15825 0.15902 0.15931 Eigenvalues --- 0.15988 0.16002 0.16014 0.16022 0.16110 Eigenvalues --- 0.16904 0.17652 0.20053 0.20628 0.21159 Eigenvalues --- 0.22020 0.22707 0.22896 0.23221 0.23936 Eigenvalues --- 0.24220 0.24326 0.24383 0.24614 0.25007 Eigenvalues --- 0.25241 0.25782 0.26010 0.27404 0.28622 Eigenvalues --- 0.29297 0.30006 0.30917 0.31887 0.32416 Eigenvalues --- 0.33258 0.33850 0.34413 0.35028 0.35087 Eigenvalues --- 0.35262 0.35357 0.35391 0.35475 0.35491 Eigenvalues --- 0.35552 0.35684 0.35763 0.35863 0.35944 Eigenvalues --- 0.36080 0.36247 0.36678 0.40751 0.42513 Eigenvalues --- 0.42735 0.42916 0.44067 0.46060 0.46425 Eigenvalues --- 0.46889 0.48001 0.48436 0.49327 0.50077 Eigenvalues --- 0.51044 0.51720 0.52262 0.52959 0.53386 Eigenvalues --- 0.54969 0.56371 0.56561 0.59299 0.60653 Eigenvalues --- 0.65041 0.67673 1.33978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-8.92693342D-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: 0.79909 0.20091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03179 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 -0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 0.00000 -0.00000 -0.00000 -0.00000 0.30298 D49 -0.25772 0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 -0.00000 -0.00000 -0.80589 D53 0.03128 -0.00000 0.00000 0.00000 0.00000 0.03129 D54 3.04262 -0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 -0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07980 -0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21469 -0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 0.00001 0.00001 -0.09140 D76 3.02310 -0.00000 0.00000 0.00001 0.00001 3.02311 D77 1.24751 -0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92117 -0.00000 0.00000 0.00001 0.00001 -1.92116 D79 -2.68798 -0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42653 -0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14154 -0.00000 -0.00001 -0.00000 -0.00001 -3.14155 D86 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 D87 -0.00063 -0.00000 -0.00001 -0.00000 -0.00001 -0.00064 D88 3.14095 -0.00000 -0.00001 -0.00000 -0.00001 3.14094 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.141956D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732475 5.276426 7.318774 2 9 0 -1.124404 7.878721 3.771799 3 9 0 3.833940 9.718396 3.960065 4 8 0 3.139076 5.677519 4.877578 5 1 0 3.376408 5.429722 3.957971 6 7 0 5.319146 7.406063 0.969654 7 7 0 4.495485 6.001708 2.519258 8 7 0 4.997227 7.112994 3.110237 9 7 0 2.016850 7.547581 8.471755 10 7 0 -0.447727 9.373973 15.437921 11 6 0 4.708866 6.227696 1.237351 12 6 0 5.478511 7.936200 2.169386 13 6 0 4.933973 7.260237 4.555030 14 6 0 3.530282 6.987448 5.059163 15 6 0 2.380741 8.044583 4.920331 16 6 0 1.044460 7.520401 4.566198 17 6 0 0.090683 8.348044 4.105471 18 6 0 0.283319 9.778599 4.194164 19 6 0 1.558809 10.217526 4.182726 20 6 0 2.589552 9.395963 4.384081 21 6 0 3.039339 7.615311 6.291260 22 6 0 2.290216 6.928039 7.363108 23 6 0 1.089584 5.482281 8.895311 24 6 0 1.333004 6.743722 9.357241 25 6 0 0.942554 7.293526 10.668598 26 6 0 0.246946 6.522294 11.606547 27 6 0 -0.112754 7.051936 12.832774 28 6 0 0.221291 8.374069 13.142933 29 6 0 0.915929 9.154779 12.215108 30 6 0 1.270503 8.614385 10.990984 31 6 0 -0.148969 8.927368 14.412668 32 1 0 4.414229 5.518380 0.477266 33 1 0 5.925167 8.892197 2.399010 34 1 0 0.837595 6.466777 4.694195 35 1 0 -0.579328 10.398805 4.431542 36 1 0 3.646347 8.420474 6.691199 37 1 0 0.579860 4.667480 9.386914 38 1 0 -0.019741 5.495971 11.383287 39 1 0 -0.651418 6.446390 13.552216 40 1 0 1.174655 10.179411 12.455776 41 1 0 1.808506 9.212751 10.266860 42 1 0 5.278495 8.256947 4.810762 43 1 0 5.595321 6.522904 5.016528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952157 5.291977 0.000000 4 O 2.845846 4.923952 4.201589 0.000000 5 H 3.744465 5.127335 4.313011 0.981533 0.000000 6 N 7.596768 7.042354 4.061438 4.797128 4.075560 7 N 5.585303 6.056004 4.040710 2.739820 1.910339 8 N 5.634126 6.204705 2.977174 2.938845 2.485782 9 N 2.562885 5.662749 5.326312 4.204121 5.167976 10 N 9.352203 11.781005 12.255303 11.749458 12.726758 11 C 6.837216 6.570871 4.512610 4.002273 3.132727 12 C 6.900970 6.794816 3.014526 4.231891 3.728311 13 C 4.671550 6.140025 2.758007 2.414682 2.476544 14 C 3.356419 4.910986 2.959443 1.379105 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958883 16 C 3.617384 2.337399 3.602745 2.807239 3.190433 17 C 4.738738 1.344633 3.988857 4.125597 4.397084 18 C 5.668580 2.402003 3.558839 5.043934 5.341884 19 C 5.854864 3.583086 2.339857 4.857132 5.126134 20 C 5.130067 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873790 3.238645 2.400725 3.214755 22 C 1.743808 5.045882 4.663676 2.908990 3.875529 23 C 1.714979 6.074129 7.059236 4.514501 5.441476 24 C 2.543203 6.206790 6.650780 4.946318 5.920660 25 C 3.989234 7.223615 7.697046 6.400946 7.377665 26 C 4.705739 8.068691 9.030519 7.372725 8.335944 27 C 6.079597 9.154686 10.070321 8.703365 9.673053 28 C 6.767562 9.480212 9.959092 9.170657 10.148275 29 C 6.299401 8.779564 8.773721 8.418614 9.386709 30 C 4.984026 7.641559 7.564646 7.034948 8.002512 31 C 8.197106 10.736817 11.213661 10.596731 11.574218 32 H 7.352318 6.863061 5.486963 4.584113 3.633213 33 H 7.406521 7.253147 2.737285 4.923389 4.573321 34 H 3.017642 2.587246 4.482193 2.439953 2.839557 35 H 6.318172 2.661427 4.490231 6.026277 6.368979 36 H 3.733872 5.619294 3.029667 3.327213 4.060542 37 H 2.444696 6.689253 8.096386 5.282412 6.154276 38 H 4.431560 8.051866 9.369309 7.234317 8.165387 39 H 6.775511 9.896052 11.083041 9.497807 10.454976 40 H 7.123146 9.273096 8.914114 9.030784 9.980979 41 H 4.918500 7.250340 6.643321 6.581234 7.521416 42 H 5.267627 6.497662 2.224018 3.351869 3.512604 43 H 4.666436 6.967230 3.798651 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149585 0.000000 10 N 15.699052 14.237252 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892128 12.323469 14 C 4.483230 2.890401 2.442540 3.774919 11.368319 15 C 4.964855 3.796134 3.315162 3.604447 10.972110 16 C 5.587588 4.290217 4.232041 4.024880 11.129093 17 C 6.169076 5.236759 5.156551 4.838936 11.391525 18 C 6.433191 5.900217 5.522796 5.126437 11.274760 19 C 5.689314 5.400399 4.755110 5.072887 11.463733 20 C 4.802989 4.316378 3.554086 4.522564 11.463547 21 C 5.793167 4.353397 3.768893 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169099 2.303191 7.766230 24 C 9.310190 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983533 8.579149 2.458612 5.385868 26 C 11.817434 10.044894 9.751993 3.743086 4.826393 27 C 13.052377 11.344931 10.983777 4.878459 3.505831 28 C 13.233060 11.694413 11.182794 5.072181 2.591208 29 C 12.202727 10.805766 10.184525 4.219928 3.506298 30 C 10.875597 9.433808 8.845837 2.835775 4.827476 31 C 14.592097 13.098994 12.550707 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345827 14.520987 34 H 5.902437 4.280981 4.497673 4.102286 11.204084 35 H 7.465465 6.981763 6.606085 5.585063 11.054771 36 H 6.046764 4.896586 4.044461 2.566629 9.704419 37 H 10.040465 8.017292 8.055454 3.346257 7.734448 38 H 11.857315 9.960625 9.809592 4.102905 5.626910 39 H 13.960281 12.182549 11.890604 5.843231 3.488282 40 H 12.521951 11.278984 10.552443 4.848529 3.489132 41 H 10.100829 8.806588 8.111361 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123278 43 H 4.151317 2.778064 2.083235 5.078781 12.379517 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144349 2.695855 1.567882 0.000000 16 C 5.116657 5.057510 3.898220 2.589665 1.478453 17 C 5.835204 5.739925 4.984264 3.819894 2.449582 18 C 6.398213 5.872324 5.301033 4.368240 2.816614 19 C 5.875103 4.962061 4.502877 3.884360 2.437482 20 C 4.942805 3.921973 3.175982 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808821 8.382869 6.024533 4.833312 4.740903 25 C 10.211245 9.655286 7.301250 6.185126 5.972859 26 C 11.292286 10.882481 8.499216 7.339271 7.181638 27 C 12.584960 12.072780 9.697107 8.585156 8.355215 28 C 12.903028 12.175748 9.859112 8.844178 8.507818 29 C 11.977701 11.100388 8.854985 7.920840 7.522763 30 C 10.613764 9.797339 7.528362 6.552864 6.197591 31 C 14.299502 13.511066 11.215554 10.236613 9.863225 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195543 5.483791 4.174836 2.766743 2.218538 35 H 7.454260 6.919479 6.345261 5.377746 3.813566 36 H 5.973414 4.902870 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001984 5.728583 5.882037 38 H 11.217628 11.003703 8.618411 7.404169 7.350343 39 H 13.432660 13.014007 10.621125 9.482157 9.287499 40 H 12.408051 11.373873 9.223656 8.393300 7.924333 41 H 9.942568 8.981514 6.797489 5.919172 5.502494 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742879 4.083292 3.661886 2.647708 22 C 3.118574 4.179301 4.711213 4.633628 3.880058 23 C 4.785101 5.670359 6.419439 6.697102 6.157760 24 C 4.862158 5.630124 6.080269 6.236498 5.774566 25 C 6.107467 6.701666 6.966238 7.141155 6.828470 26 C 7.155331 7.721652 8.096188 8.395763 8.118484 27 C 8.360316 8.825367 9.067367 9.361539 9.174820 28 C 8.658334 9.038443 9.058533 9.245140 9.130740 29 C 7.822630 8.191341 8.069999 8.127846 8.011502 30 C 6.521179 6.990938 6.966110 7.000398 6.782472 31 C 10.017825 10.326247 10.263006 10.451447 10.406327 32 H 5.664168 6.313788 7.002087 6.630674 5.798992 33 H 5.513604 6.103222 5.986547 4.899309 3.914156 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397043 4.403368 3.725540 2.718674 37 H 5.620882 6.455965 7.292196 7.671045 7.171175 38 H 7.190518 7.817489 8.373544 8.754027 8.426579 39 H 9.207498 9.664781 9.977498 10.338951 10.161622 40 H 8.326627 8.617221 8.319216 8.282052 8.232131 41 H 5.995445 6.454561 6.286813 6.171597 5.937229 42 H 4.304575 5.236328 5.258080 4.251396 2.951242 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050859 9.478890 10.911779 33 H 5.010793 6.458564 8.787054 8.609349 9.786127 34 H 2.952529 3.073429 4.322281 4.697459 6.032249 35 H 4.929618 5.373506 6.847094 6.424885 7.131602 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207030 7.351382 43 H 3.057995 4.073609 6.035687 6.087519 7.361250 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247790 13.643857 12.776480 11.402041 33 H 11.074176 12.194527 12.175161 11.023483 9.775740 34 H 6.937763 8.214746 8.683247 7.987216 6.667023 35 H 8.196996 9.055380 8.979358 8.022922 7.045020 36 H 6.270539 7.329576 7.304659 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631813 9.740138 9.747518 8.640742 7.374748 43 H 8.487252 9.693074 9.916929 8.980146 7.666321 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073557 5.610192 6.085551 0.000000 35 H 10.098178 8.024367 6.979220 4.187780 0.000000 36 H 8.618727 6.901069 4.882461 3.961572 5.184223 37 H 6.628427 9.736953 9.759679 5.032446 7.664692 38 H 4.579120 11.772931 11.295730 6.813329 8.525120 39 H 2.673591 14.052626 13.176776 8.982322 9.940496 40 H 2.673766 13.255367 11.196554 8.610424 8.216624 41 H 4.593569 10.783057 8.885534 6.287897 6.415560 42 H 11.050043 5.198643 2.576485 4.789561 6.248636 43 H 11.272345 4.796764 3.545948 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514098 6.336645 4.950902 4.297927 0.000000 41 H 4.097648 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882139 10.717042 8.887272 43 H 3.194337 6.906353 8.550972 10.577597 9.394399 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010080 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983665422 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000012 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2312 1533. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 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 -0.000001050 0.000000095 -0.000000570 2 9 0.000000551 0.000001880 -0.000000532 3 9 0.000001528 -0.000000061 0.000000662 4 8 -0.000000463 0.000000004 -0.000000148 5 1 -0.000000380 0.000000081 -0.000000245 6 7 0.000000855 -0.000000179 0.000000545 7 7 0.000000094 -0.000000156 0.000000085 8 7 0.000000434 -0.000000389 0.000000385 9 7 -0.000000222 -0.000000327 0.000000023 10 7 -0.000000627 -0.000000531 0.000000045 11 6 0.000000388 0.000000070 0.000000053 12 6 0.000000856 -0.000000402 0.000000557 13 6 0.000000268 -0.000000685 0.000000362 14 6 0.000000109 -0.000000207 0.000000136 15 6 0.000000402 0.000000200 0.000000149 16 6 0.000000307 0.000000857 -0.000000176 17 6 0.000000917 0.000001518 -0.000000135 18 6 0.000001397 0.000001238 0.000000078 19 6 0.000001379 0.000000696 0.000000387 20 6 0.000000933 0.000000347 0.000000491 21 6 0.000000119 -0.000000241 0.000000082 22 6 -0.000000377 -0.000000070 -0.000000046 23 6 -0.000001240 0.000000065 -0.000000534 24 6 -0.000000653 -0.000000064 -0.000000346 25 6 -0.000000730 -0.000000253 -0.000000273 26 6 -0.000001187 -0.000000121 -0.000000493 27 6 -0.000001138 -0.000000236 -0.000000475 28 6 -0.000000664 -0.000000361 -0.000000123 29 6 -0.000000220 -0.000000527 0.000000078 30 6 -0.000000252 -0.000000364 0.000000051 31 6 -0.000000659 -0.000000542 -0.000000264 32 1 0.000000203 0.000000300 -0.000000019 33 1 0.000001240 -0.000000670 0.000000843 34 1 -0.000000090 0.000000973 -0.000000406 35 1 0.000001533 0.000001556 0.000000032 36 1 0.000000375 -0.000000557 0.000000389 37 1 -0.000001590 0.000000174 -0.000000814 38 1 -0.000001549 0.000000034 -0.000000739 39 1 -0.000001499 -0.000000139 -0.000000654 40 1 0.000000155 -0.000000640 0.000000327 41 1 0.000000085 -0.000000493 0.000000250 42 1 0.000000612 -0.000000853 0.000000629 43 1 -0.000000149 -0.000001020 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001880 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 0.000000244 RMS 0.000000057 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 123 Trust test= 0.00D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00059 0.00215 0.00330 0.00342 0.00928 Eigenvalues --- 0.01186 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01977 0.02040 0.02108 Eigenvalues --- 0.02128 0.02142 0.02171 0.02180 0.02211 Eigenvalues --- 0.02229 0.02236 0.02243 0.02253 0.02392 Eigenvalues --- 0.02447 0.02536 0.02588 0.02650 0.02825 Eigenvalues --- 0.03040 0.03695 0.04299 0.05228 0.05620 Eigenvalues --- 0.05747 0.05799 0.06477 0.06694 0.07423 Eigenvalues --- 0.07992 0.08190 0.09112 0.10378 0.12577 Eigenvalues --- 0.13041 0.14107 0.15807 0.15892 0.15930 Eigenvalues --- 0.15988 0.16002 0.16012 0.16021 0.16109 Eigenvalues --- 0.16850 0.17653 0.19977 0.20629 0.21159 Eigenvalues --- 0.22016 0.22710 0.22886 0.23116 0.23937 Eigenvalues --- 0.24267 0.24314 0.24380 0.24616 0.25008 Eigenvalues --- 0.25240 0.25774 0.25994 0.27320 0.28613 Eigenvalues --- 0.29292 0.30005 0.30906 0.31846 0.32382 Eigenvalues --- 0.33256 0.33783 0.34417 0.35027 0.35085 Eigenvalues --- 0.35256 0.35357 0.35390 0.35475 0.35486 Eigenvalues --- 0.35534 0.35663 0.35752 0.35867 0.35932 Eigenvalues --- 0.36074 0.36246 0.36591 0.40732 0.42504 Eigenvalues --- 0.42729 0.42871 0.43989 0.46060 0.46452 Eigenvalues --- 0.46889 0.47979 0.48432 0.49313 0.50033 Eigenvalues --- 0.51022 0.51744 0.52117 0.52976 0.53312 Eigenvalues --- 0.54775 0.56384 0.56542 0.59303 0.60650 Eigenvalues --- 0.65038 0.67425 1.33622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.54420925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37834 0.62166 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00001 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97483 -0.00000 -0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00001 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00001 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03129 -0.00000 -0.00000 -0.00001 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00001 -0.00002 -0.00003 -0.09142 D76 3.02311 -0.00000 -0.00001 -0.00002 -0.00003 3.02309 D77 1.24751 -0.00000 -0.00001 -0.00002 -0.00002 1.24749 D78 -1.92116 -0.00000 -0.00000 -0.00002 -0.00002 -1.92118 D79 -2.68797 -0.00000 -0.00001 -0.00002 -0.00002 -2.68799 D80 0.42654 -0.00000 -0.00001 -0.00002 -0.00002 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D86 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00003 D87 -0.00064 0.00000 0.00001 -0.00001 -0.00000 -0.00064 D88 3.14094 0.00000 0.00001 -0.00001 -0.00000 3.14094 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.272711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732432 5.276443 7.318762 2 9 0 -1.124397 7.878698 3.771735 3 9 0 3.833935 9.718402 3.960076 4 8 0 3.139074 5.677524 4.877585 5 1 0 3.376417 5.429723 3.957982 6 7 0 5.319158 7.406064 0.969671 7 7 0 4.495505 6.001705 2.519276 8 7 0 4.997234 7.112998 3.110253 9 7 0 2.016836 7.547588 8.471756 10 7 0 -0.447667 9.373952 15.437954 11 6 0 4.708890 6.227692 1.237369 12 6 0 5.478513 7.936206 2.169402 13 6 0 4.933968 7.260245 4.555045 14 6 0 3.530274 6.987455 5.059168 15 6 0 2.380729 8.044585 4.920322 16 6 0 1.044456 7.520395 4.566173 17 6 0 0.090682 8.348030 4.105424 18 6 0 0.283309 9.778586 4.194110 19 6 0 1.558797 10.217521 4.182691 20 6 0 2.589540 9.395964 4.384069 21 6 0 3.039318 7.615321 6.291257 22 6 0 2.290191 6.928050 7.363103 23 6 0 1.089548 5.482295 8.895302 24 6 0 1.332985 6.743730 9.357239 25 6 0 0.942550 7.293529 10.668604 26 6 0 0.246939 6.522297 11.606550 27 6 0 -0.112745 7.051934 12.832785 28 6 0 0.221318 8.374060 13.142953 29 6 0 0.915960 9.154769 12.215128 30 6 0 1.270518 8.614381 10.990998 31 6 0 -0.148924 8.927353 14.412695 32 1 0 4.414263 5.518370 0.477284 33 1 0 5.925159 8.892209 2.399025 34 1 0 0.837593 6.466770 4.694174 35 1 0 -0.579345 10.398789 4.431466 36 1 0 3.646319 8.420488 6.691198 37 1 0 0.579818 4.667497 9.386902 38 1 0 -0.019762 5.495979 11.383285 39 1 0 -0.651411 6.446388 13.552225 40 1 0 1.174701 10.179396 12.455803 41 1 0 1.808523 9.212746 10.266875 42 1 0 5.278486 8.256957 4.810776 43 1 0 5.595314 6.522915 5.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245436 0.000000 3 F 5.952150 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744466 5.127328 4.313014 0.981533 0.000000 6 N 7.596766 7.042326 4.061443 4.797126 4.075558 7 N 5.585306 6.055994 4.040720 2.739822 1.910340 8 N 5.634129 6.204693 2.977179 2.938845 2.485781 9 N 2.562885 5.662789 5.326307 4.204120 5.167976 10 N 9.352203 11.781104 12.255304 11.749455 12.726757 11 C 6.837216 6.570850 4.512620 4.002272 3.132726 12 C 6.900969 6.794792 3.014527 4.231889 3.728309 13 C 4.671556 6.140020 2.758005 2.414681 2.476542 14 C 3.356421 4.910984 2.959440 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958884 16 C 3.617371 2.337399 3.602747 2.807237 3.190430 17 C 4.738726 1.344633 3.988858 4.125594 4.397079 18 C 5.668571 2.402002 3.558839 5.043932 5.341880 19 C 5.854856 3.583086 2.339857 4.857132 5.126133 20 C 5.130059 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045896 4.663669 2.908989 3.875529 23 C 1.714979 6.074145 7.059230 4.514501 5.441477 24 C 2.543202 6.206829 6.650774 4.946317 5.920659 25 C 3.989234 7.223675 7.697043 6.400944 7.377664 26 C 4.705738 8.068749 9.030515 7.372724 8.335943 27 C 6.079597 9.154758 10.070318 8.703363 9.673053 28 C 6.767562 9.480298 9.959090 9.170655 10.148274 29 C 6.299400 8.779652 8.773720 8.418611 9.386708 30 C 4.984026 7.641636 7.564644 7.034945 8.002511 31 C 8.197105 10.736911 11.213661 10.596728 11.574216 32 H 7.352317 6.863040 5.486974 4.584112 3.633213 33 H 7.406520 7.253122 2.737279 4.923386 4.573318 34 H 3.017627 2.587245 4.482195 2.439952 2.839555 35 H 6.318165 2.661425 4.490231 6.026276 6.368976 36 H 3.733875 5.619300 3.029655 3.327212 4.060541 37 H 2.444696 6.689264 8.096380 5.282413 6.154278 38 H 4.431560 8.051910 9.369304 7.234316 8.165387 39 H 6.775511 9.896121 11.083038 9.497806 10.454976 40 H 7.123146 9.273192 8.914114 9.030781 9.980978 41 H 4.918500 7.250417 6.643320 6.581231 7.521415 42 H 5.267633 6.497661 2.224015 3.351869 3.512603 43 H 4.666447 6.967225 3.798649 2.601367 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630655 6.149582 0.000000 10 N 15.699048 14.237249 13.664958 7.611655 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200966 14.602781 13 C 3.608953 2.433214 1.453653 4.892122 12.323452 14 C 4.483227 2.890402 2.442540 3.774918 11.368316 15 C 4.964848 3.796137 3.315162 3.604457 10.972130 16 C 5.587574 4.290216 4.232036 4.024903 11.129139 17 C 6.169053 5.236752 5.156541 4.838970 11.391601 18 C 6.433168 5.900212 5.522788 5.126473 11.274843 19 C 5.689297 5.400399 4.755106 5.072911 11.463789 20 C 4.802981 4.316382 3.554086 4.522574 11.463573 21 C 5.793163 4.353399 3.768893 2.409281 9.945548 22 C 7.090777 5.402240 5.044703 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310186 7.570329 7.251753 1.377650 6.860313 25 C 10.641272 8.983532 8.579144 2.458612 5.385868 26 C 11.817430 10.044894 9.751990 3.743086 4.826393 27 C 13.052374 11.344930 10.983772 4.878459 3.505831 28 C 13.233056 11.694411 11.182786 5.072180 2.591208 29 C 12.202723 10.805763 10.184517 4.219928 3.506298 30 C 10.875593 9.433807 8.845830 2.835775 4.827476 31 C 14.592092 13.098991 12.550699 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345819 14.520974 34 H 5.902425 4.280980 4.497669 4.102306 11.204125 35 H 7.465439 6.981757 6.606078 5.585110 11.054882 36 H 6.046761 4.896587 4.044461 2.566624 9.704410 37 H 10.040462 8.017295 8.055456 3.346257 7.734448 38 H 11.857312 9.960625 9.809590 4.102905 5.626911 39 H 13.960278 12.182548 11.890599 5.843231 3.488283 40 H 12.521946 11.278982 10.552434 4.848529 3.489132 41 H 10.100825 8.806586 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123260 43 H 4.151319 2.778061 2.083235 5.078770 12.379486 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611996 1.516216 0.000000 15 C 4.720760 4.144342 2.695857 1.567883 0.000000 16 C 5.116649 5.057497 3.898219 2.589665 1.478453 17 C 5.835188 5.739905 4.984260 3.819894 2.449582 18 C 6.398198 5.872304 5.301032 4.368241 2.816614 19 C 5.875095 4.962046 4.502877 3.884361 2.437483 20 C 4.942804 3.921965 3.175983 2.672388 1.468807 21 C 5.500434 4.800243 2.594265 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502893 8.397764 6.064529 4.789423 4.902341 24 C 8.808821 8.382864 6.024528 4.833311 4.740910 25 C 10.211245 9.655280 7.301242 6.185125 5.972871 26 C 11.292286 10.882476 8.499208 7.339270 7.181648 27 C 12.584960 12.072773 9.697097 8.585154 8.355228 28 C 12.903028 12.175739 9.859098 8.844175 8.507835 29 C 11.977700 11.100379 8.854970 7.920837 7.522783 30 C 10.613763 9.797332 7.528350 6.552862 6.197608 31 C 14.299502 13.511057 11.215539 10.236610 9.863244 32 H 1.080588 3.137168 4.464566 4.892168 5.500691 33 H 3.150937 1.079888 2.879963 4.054617 4.431522 34 H 5.195537 5.483781 4.174835 2.766743 2.218538 35 H 7.454243 6.919458 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001987 5.728585 5.882036 38 H 11.217627 11.003698 8.618407 7.404168 7.350349 39 H 13.432660 13.014000 10.621115 9.482155 9.287511 40 H 12.408051 11.373863 9.223639 8.393297 7.924355 41 H 9.942568 8.981506 6.797475 5.919169 5.502513 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180769 1.092713 2.117073 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083298 3.661889 2.647707 22 C 3.118581 4.179313 4.711226 4.633636 3.880059 23 C 4.785107 5.670370 6.419451 6.697109 6.157760 24 C 4.862178 5.630156 6.080302 6.236519 5.774573 25 C 6.107497 6.701714 6.966289 7.141187 6.828483 26 C 7.155358 7.721697 8.096234 8.395793 8.118496 27 C 8.360349 8.825422 9.067425 9.361577 9.174836 28 C 8.658375 9.038510 9.058605 9.245187 9.130761 29 C 7.822673 8.191411 8.070076 8.127899 8.011525 30 C 6.521219 6.991000 6.966178 7.000443 6.782492 31 C 10.017869 10.326319 10.263085 10.451499 10.406350 32 H 5.664160 6.313773 7.002072 6.630667 5.798993 33 H 5.513589 6.103200 5.986524 4.899289 3.914144 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403375 3.725544 2.718672 37 H 5.620885 6.455973 7.292204 7.671048 7.171173 38 H 7.190538 7.817521 8.373578 8.754048 8.426586 39 H 9.207529 9.664833 9.977553 10.338986 10.161636 40 H 8.326675 8.617298 8.319303 8.282112 8.232158 41 H 5.995486 6.454625 6.286885 6.171648 5.937252 42 H 4.304576 5.236328 5.258082 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478891 10.911781 33 H 5.010788 6.458559 8.787051 8.609342 9.786118 34 H 2.952530 3.073435 4.322286 4.697478 6.032276 35 H 4.929628 5.373524 6.847112 6.424928 7.131668 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207025 7.351373 43 H 3.057997 4.073608 6.035688 6.087510 7.361233 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247793 13.643860 12.776483 11.402044 33 H 11.074168 12.194517 12.175149 11.023471 9.775729 34 H 6.937788 8.214776 8.683283 7.987255 6.667057 35 H 8.197058 9.055457 8.979453 8.023024 7.045109 36 H 6.270534 7.329570 7.304651 6.205468 4.916331 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631805 9.740127 9.747503 8.640725 7.374734 43 H 8.487238 9.693055 9.916903 8.980118 7.666297 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461947 4.166375 0.000000 34 H 10.073596 5.610186 6.085540 0.000000 35 H 10.098283 8.024349 6.979196 4.187780 0.000000 36 H 8.618718 6.901069 4.882457 3.961573 5.184235 37 H 6.628426 9.736952 9.759677 5.032448 7.664705 38 H 4.579120 11.772932 11.295724 6.813347 8.525166 39 H 2.673591 14.052628 13.176767 8.982351 9.940569 40 H 2.673766 13.255370 11.196540 8.610466 8.216738 41 H 4.593569 10.783060 8.885522 6.287932 6.415653 42 H 11.050026 5.198644 2.576485 4.789562 6.248641 43 H 11.272317 4.796763 3.545954 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633896 2.243083 0.000000 39 H 8.333142 4.693644 2.450829 0.000000 40 H 6.514087 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476807 8.882134 10.717032 8.887253 43 H 3.194340 6.906355 8.550963 10.577579 9.394368 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010055 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201958 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976372538 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000021 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3291 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2504 1739. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000958 0.000000055 -0.000000424 2 9 0.000000614 0.000001917 -0.000000404 3 9 0.000001043 -0.000000186 0.000000708 4 8 -0.000000386 -0.000000038 -0.000000316 5 1 -0.000000445 0.000000037 -0.000000167 6 7 0.000000912 -0.000000073 0.000000230 7 7 0.000000027 0.000000050 0.000000067 8 7 0.000000355 -0.000000473 0.000000268 9 7 -0.000000332 -0.000000165 -0.000000081 10 7 -0.000000597 -0.000000760 -0.000000598 11 6 0.000000271 -0.000000049 0.000000342 12 6 0.000000997 -0.000000576 0.000000834 13 6 0.000000200 -0.000000649 0.000000427 14 6 -0.000000080 -0.000000190 0.000000071 15 6 0.000000753 0.000000463 0.000000013 16 6 0.000000369 0.000000948 -0.000000204 17 6 0.000000589 0.000001296 -0.000000242 18 6 0.000001194 0.000001213 0.000000138 19 6 0.000001714 0.000000917 0.000000408 20 6 0.000001365 0.000000232 0.000000327 21 6 0.000000131 -0.000000278 0.000000264 22 6 -0.000000276 -0.000000179 -0.000000183 23 6 -0.000001030 0.000000093 -0.000000625 24 6 -0.000000838 -0.000000198 -0.000000208 25 6 -0.000000688 -0.000000164 -0.000000206 26 6 -0.000001103 -0.000000100 -0.000000582 27 6 -0.000001177 -0.000000239 -0.000000465 28 6 -0.000000720 -0.000000513 -0.000000294 29 6 -0.000000200 -0.000000385 0.000000045 30 6 -0.000000254 -0.000000565 -0.000000004 31 6 -0.000000773 -0.000000162 0.000000633 32 1 0.000000175 0.000000340 -0.000000083 33 1 0.000001254 -0.000000641 0.000000841 34 1 -0.000000114 0.000000899 -0.000000443 35 1 0.000001531 0.000001606 0.000000185 36 1 0.000000360 -0.000000539 0.000000400 37 1 -0.000001570 0.000000162 -0.000000820 38 1 -0.000001537 0.000000015 -0.000000727 39 1 -0.000001523 -0.000000121 -0.000000644 40 1 0.000000110 -0.000000635 0.000000333 41 1 0.000000117 -0.000000465 0.000000235 42 1 0.000000591 -0.000000864 0.000000620 43 1 -0.000000068 -0.000001036 0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000548 RMS 0.000000102 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 124 DE= 2.55D-11 DEPred=-2.27D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00056 0.00174 0.00216 0.00471 0.00943 Eigenvalues --- 0.01194 0.01505 0.01533 0.01547 0.01825 Eigenvalues --- 0.01861 0.01938 0.01995 0.02041 0.02108 Eigenvalues --- 0.02127 0.02166 0.02170 0.02185 0.02211 Eigenvalues --- 0.02230 0.02236 0.02243 0.02255 0.02395 Eigenvalues --- 0.02447 0.02537 0.02588 0.02645 0.02838 Eigenvalues --- 0.03083 0.03693 0.04651 0.05238 0.05616 Eigenvalues --- 0.05746 0.05825 0.06517 0.06724 0.07423 Eigenvalues --- 0.07995 0.08233 0.09164 0.10415 0.12576 Eigenvalues --- 0.13033 0.14520 0.15815 0.15899 0.15933 Eigenvalues --- 0.15995 0.16002 0.16019 0.16026 0.16109 Eigenvalues --- 0.16857 0.17656 0.20064 0.20608 0.21154 Eigenvalues --- 0.22019 0.22713 0.22891 0.23395 0.23938 Eigenvalues --- 0.24267 0.24314 0.24386 0.24629 0.25009 Eigenvalues --- 0.25275 0.25802 0.25994 0.27395 0.28631 Eigenvalues --- 0.29325 0.30012 0.30903 0.31839 0.32375 Eigenvalues --- 0.33249 0.33825 0.34425 0.35027 0.35087 Eigenvalues --- 0.35291 0.35360 0.35394 0.35475 0.35491 Eigenvalues --- 0.35568 0.35685 0.35771 0.35866 0.35938 Eigenvalues --- 0.36070 0.36249 0.36640 0.40830 0.42511 Eigenvalues --- 0.42750 0.43166 0.44057 0.46059 0.46456 Eigenvalues --- 0.46890 0.47963 0.48427 0.49312 0.50083 Eigenvalues --- 0.51115 0.51749 0.52267 0.52995 0.53341 Eigenvalues --- 0.55151 0.56370 0.56508 0.59325 0.60650 Eigenvalues --- 0.65039 0.67624 1.37020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.39319798D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.07397 0.92603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12707 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00001 0.00000 2.08078 A30 2.10294 0.00000 0.00000 -0.00001 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00001 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00001 -0.00001 3.13997 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 -0.00001 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00001 0.00000 -3.12955 D19 0.01007 0.00000 -0.00000 0.00001 0.00000 0.01007 D20 -0.87105 0.00000 0.00001 -0.00001 -0.00001 -0.87106 D21 -3.02768 0.00000 0.00001 -0.00001 -0.00001 -3.02769 D22 1.18539 0.00000 0.00001 -0.00001 -0.00001 1.18539 D23 2.25189 0.00000 0.00001 -0.00002 -0.00001 2.25188 D24 0.09526 0.00000 0.00001 -0.00002 -0.00001 0.09525 D25 -1.97485 0.00000 0.00001 -0.00002 -0.00001 -1.97486 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12541 D28 0.00161 0.00000 0.00000 -0.00001 -0.00000 0.00160 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14990 D31 -1.35012 0.00000 -0.00000 0.00001 0.00001 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00001 0.00000 -3.01867 D34 0.76449 0.00000 -0.00000 0.00001 0.00001 0.76450 D35 -0.54406 0.00000 -0.00000 0.00001 0.00000 -0.54405 D36 -0.92360 0.00000 -0.00000 0.00001 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00001 0.00001 2.85957 D38 1.55102 0.00000 -0.00000 0.00001 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00001 -0.00001 -2.56371 D41 2.45040 0.00000 0.00001 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00001 -0.00001 -0.07509 D43 0.10047 0.00000 -0.00000 0.00001 0.00000 0.10047 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 -0.00000 0.00001 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00001 0.00001 0.00001 -2.85303 D48 0.30299 -0.00000 -0.00001 0.00001 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00001 0.00001 -0.25771 D50 2.89831 0.00000 -0.00000 0.00001 0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00001 0.00001 2.32128 D52 -0.80588 -0.00000 -0.00001 0.00001 0.00000 -0.80588 D53 0.03128 0.00000 0.00001 -0.00002 -0.00001 0.03127 D54 3.04261 0.00000 0.00001 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00001 -0.00001 -0.00001 -2.52025 D56 0.49109 0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19204 0.00000 0.00001 -0.00002 -0.00001 1.19203 D58 -2.07981 0.00000 0.00001 -0.00002 -0.00001 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00001 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00001 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00001 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00001 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00001 0.00000 2.69570 D73 2.76664 0.00000 -0.00000 0.00001 0.00001 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09142 0.00000 0.00002 -0.00005 -0.00003 -0.09145 D76 3.02309 0.00000 0.00002 -0.00005 -0.00003 3.02306 D77 1.24749 0.00000 0.00002 -0.00004 -0.00002 1.24747 D78 -1.92118 0.00000 0.00002 -0.00004 -0.00002 -1.92121 D79 -2.68799 0.00000 0.00002 -0.00004 -0.00002 -2.68801 D80 0.42652 0.00000 0.00002 -0.00004 -0.00003 0.42650 D81 0.00536 -0.00000 -0.00000 0.00001 0.00000 0.00537 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00002 0.00002 3.14004 D84 -0.00092 -0.00000 -0.00000 0.00001 0.00001 -0.00091 D85 -3.14155 -0.00000 -0.00000 0.00014 0.00014 -3.14141 D86 0.00003 0.00000 0.00000 0.00014 0.00014 0.00017 D87 -0.00064 0.00000 0.00000 0.00015 0.00015 -0.00049 D88 3.14094 0.00000 0.00000 0.00015 0.00015 3.14109 D89 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D91 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D92 -3.14129 -0.00000 -0.00000 0.00002 0.00002 -3.14127 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00001 -3.14146 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00001 -0.00001 0.00012 D96 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D100 -0.00028 0.00000 0.00000 -0.00001 -0.00001 -0.00029 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000454 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.077781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732352 5.276462 7.318734 2 9 0 -1.124378 7.878757 3.771676 3 9 0 3.833977 9.718398 3.960110 4 8 0 3.139044 5.677523 4.877582 5 1 0 3.376391 5.429721 3.957980 6 7 0 5.319172 7.406052 0.969689 7 7 0 4.495502 6.001691 2.519283 8 7 0 4.997237 7.112977 3.110268 9 7 0 2.016828 7.547583 8.471759 10 7 0 -0.447634 9.373937 15.437975 11 6 0 4.708893 6.227683 1.237378 12 6 0 5.478527 7.936187 2.169423 13 6 0 4.933964 7.260218 4.555060 14 6 0 3.530263 6.987448 5.059172 15 6 0 2.380732 8.044593 4.920317 16 6 0 1.044457 7.520423 4.566147 17 6 0 0.090702 8.348072 4.105385 18 6 0 0.283347 9.778625 4.194076 19 6 0 1.558840 10.217545 4.182680 20 6 0 2.589569 9.395973 4.384075 21 6 0 3.039302 7.615317 6.291257 22 6 0 2.290159 6.928052 7.363096 23 6 0 1.089481 5.482311 8.895280 24 6 0 1.332959 6.743731 9.357235 25 6 0 0.942544 7.293524 10.668608 26 6 0 0.247065 6.522246 11.606614 27 6 0 -0.112609 7.051880 12.832853 28 6 0 0.221334 8.374050 13.142966 29 6 0 0.915848 9.154803 12.215084 30 6 0 1.270396 8.614418 10.990950 31 6 0 -0.148898 8.927340 14.412713 32 1 0 4.414264 5.518367 0.477289 33 1 0 5.925179 8.892184 2.399052 34 1 0 0.837577 6.466801 4.694142 35 1 0 -0.579304 10.398839 4.431418 36 1 0 3.646309 8.420476 6.691205 37 1 0 0.579719 4.667524 9.386866 38 1 0 -0.019530 5.495890 11.383397 39 1 0 -0.651171 6.446298 13.552340 40 1 0 1.174497 10.179464 12.455717 41 1 0 1.808304 9.212818 10.266783 42 1 0 5.278498 8.256923 4.810800 43 1 0 5.595294 6.522874 5.016567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245423 0.000000 3 F 5.952141 5.291982 0.000000 4 O 2.845849 4.923944 4.201591 0.000000 5 H 3.744465 5.127319 4.313020 0.981533 0.000000 6 N 7.596763 7.042295 4.061450 4.797124 4.075557 7 N 5.585310 6.055981 4.040731 2.739824 1.910342 8 N 5.634133 6.204680 2.977184 2.938845 2.485781 9 N 2.562885 5.662829 5.326298 4.204117 5.167974 10 N 9.352203 11.781175 12.255294 11.749453 12.726755 11 C 6.837215 6.570826 4.512631 4.002273 3.132727 12 C 6.900968 6.794767 3.014529 4.231887 3.728308 13 C 4.671563 6.140016 2.758005 2.414681 2.476542 14 C 3.356423 4.910983 2.959438 1.379105 1.913847 15 C 3.719591 3.692245 2.415686 2.485938 2.958883 16 C 3.617360 2.337399 3.602749 2.807235 3.190426 17 C 4.738714 1.344633 3.988860 4.125592 4.397073 18 C 5.668560 2.402002 3.558840 5.043930 5.341875 19 C 5.854847 3.583087 2.339857 4.857132 5.126133 20 C 5.130050 4.058372 1.353608 3.791087 4.065931 21 C 2.869507 4.873799 3.238627 2.400723 3.214754 22 C 1.743808 5.045910 4.663660 2.908988 3.875527 23 C 1.714979 6.074163 7.059221 4.514501 5.441476 24 C 2.543202 6.206872 6.650766 4.946315 5.920658 25 C 3.989234 7.223734 7.697035 6.400942 7.377662 26 C 4.705738 8.068906 9.030523 7.372718 8.335940 27 C 6.079597 9.154908 10.070324 8.703358 9.673050 28 C 6.767562 9.480366 9.959081 9.170652 10.148272 29 C 6.299401 8.779633 8.773694 8.418611 9.386707 30 C 4.984027 7.641600 7.564617 7.034946 8.002510 31 C 8.197106 10.736981 11.213651 10.596726 11.574214 32 H 7.352315 6.863015 5.486988 4.584113 3.633215 33 H 7.406518 7.253094 2.737272 4.923383 4.573317 34 H 3.017617 2.587244 4.482198 2.439951 2.839550 35 H 6.318156 2.661424 4.490231 6.026276 6.368971 36 H 3.733878 5.619303 3.029637 3.327212 4.060541 37 H 2.444696 6.689270 8.096370 5.282413 6.154277 38 H 4.431560 8.052145 9.369326 7.234308 8.165383 39 H 6.775511 9.896326 11.083054 9.497799 10.454972 40 H 7.123146 9.273114 8.914076 9.030783 9.980978 41 H 4.918501 7.250293 6.643274 6.581236 7.521417 42 H 5.267640 6.497661 2.224011 3.351869 3.512603 43 H 4.666459 6.967221 3.798647 2.601365 2.690561 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197962 6.630655 6.149578 0.000000 10 N 15.699042 14.237248 13.664952 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831068 15.431968 12 C 1.321287 2.197956 1.339590 7.200959 14.602773 13 C 3.608953 2.433214 1.453653 4.892116 12.323443 14 C 4.483224 2.890404 2.442539 3.774916 11.368313 15 C 4.964839 3.796138 3.315160 3.604468 10.972144 16 C 5.587556 4.290211 4.232029 4.024929 11.129173 17 C 6.169027 5.236743 5.156530 4.839005 11.391655 18 C 6.433142 5.900205 5.522779 5.126508 11.274900 19 C 5.689280 5.400397 4.755100 5.072933 11.463824 20 C 4.802973 4.316384 3.554085 4.522582 11.463586 21 C 5.793159 4.353401 3.768892 2.409280 9.945547 22 C 7.090773 5.402241 5.044702 1.299101 8.870261 23 C 9.187277 7.247349 7.169100 2.303191 7.766230 24 C 9.310182 7.570329 7.251749 1.377650 6.860313 25 C 10.641267 8.983531 8.579140 2.458612 5.385868 26 C 11.817426 10.044888 9.751974 3.743086 4.826393 27 C 13.052369 11.344924 10.983757 4.878459 3.505831 28 C 13.233052 11.694410 11.182781 5.072181 2.591208 29 C 12.202717 10.805767 10.184521 4.219928 3.506298 30 C 10.875588 9.433811 8.845836 2.835775 4.827476 31 C 14.592087 13.098990 12.550693 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196469 33 H 2.149166 3.226977 2.128962 7.345810 14.520962 34 H 5.902409 4.280975 4.497663 4.102330 11.204158 35 H 7.465411 6.981749 6.606068 5.585152 11.054957 36 H 6.046758 4.896589 4.044462 2.566618 9.704403 37 H 10.040460 8.017297 8.055457 3.346257 7.734448 38 H 11.857309 9.960615 9.809566 4.102905 5.626911 39 H 13.960274 12.182540 11.890578 5.843231 3.488283 40 H 12.521940 11.278988 10.552445 4.848529 3.489133 41 H 10.100820 8.806595 8.111370 2.457356 5.644151 42 H 3.934434 3.309109 2.068702 4.954218 12.123248 43 H 4.151321 2.778057 2.083235 5.078760 12.379470 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611992 1.516216 0.000000 15 C 4.720756 4.144333 2.695858 1.567883 0.000000 16 C 5.116636 5.057481 3.898217 2.589665 1.478452 17 C 5.835169 5.739882 4.984257 3.819893 2.449581 18 C 6.398181 5.872282 5.301031 4.368240 2.816614 19 C 5.875086 4.962030 4.502878 3.884362 2.437484 20 C 4.942802 3.921955 3.175984 2.672387 1.468807 21 C 5.500433 4.800239 2.594267 1.467412 1.580339 22 C 6.623082 6.177075 3.871060 2.617146 2.687386 23 C 8.502893 8.397760 6.064529 4.789424 4.902342 24 C 8.808820 8.382858 6.024523 4.833310 4.740919 25 C 10.211244 9.655273 7.301234 6.185123 5.972884 26 C 11.292287 10.882463 8.499179 7.339265 7.181689 27 C 12.584960 12.072760 9.697070 8.585149 8.355265 28 C 12.903027 12.175731 9.859089 8.844174 8.507850 29 C 11.977698 11.100377 8.854980 7.920838 7.522771 30 C 10.613761 9.797331 7.528364 6.552864 6.197591 31 C 14.299501 13.511049 11.215530 10.236608 9.863258 32 H 1.080588 3.137168 4.464566 4.892168 5.500688 33 H 3.150937 1.079888 2.879963 4.054612 4.431511 34 H 5.195525 5.483768 4.174834 2.766744 2.218538 35 H 7.454224 6.919435 6.345262 5.377750 3.813569 36 H 5.973412 4.902863 2.750885 2.174987 2.208850 37 H 9.268135 9.315254 7.001990 5.728586 5.882033 38 H 11.217629 11.003680 8.618361 7.404161 7.350412 39 H 13.432661 13.013983 10.621076 9.482149 9.287563 40 H 12.408048 11.373865 9.223663 8.393299 7.924325 41 H 9.942565 8.981512 6.797512 5.919175 5.502465 42 H 4.148687 2.668287 1.085139 2.174760 2.907598 43 H 3.892957 3.180772 1.092713 2.117073 3.557851 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639018 3.742887 4.083302 3.661892 2.647705 22 C 3.118590 4.179324 4.711237 4.633642 3.880058 23 C 4.785115 5.670383 6.419462 6.697114 6.157759 24 C 4.862202 5.630190 6.080335 6.236539 5.774580 25 C 6.107528 6.701761 6.966335 7.141216 6.828495 26 C 7.155443 7.721822 8.096360 8.395879 8.118541 27 C 8.360428 8.825539 9.067545 9.361659 9.174878 28 C 8.658408 9.038562 9.058659 9.245221 9.130774 29 C 7.822658 8.191392 8.070054 8.127876 8.011505 30 C 6.521193 6.990967 6.966142 7.000410 6.782466 31 C 10.017903 10.326373 10.263141 10.451534 10.406364 32 H 5.664149 6.313754 7.002056 6.630659 5.798992 33 H 5.513572 6.103175 5.986498 4.899267 3.914129 34 H 1.081342 2.107994 3.394911 3.853556 3.427195 35 H 3.307572 2.181937 1.088651 2.160185 3.324115 36 H 3.477873 4.397050 4.403377 3.725543 2.718665 37 H 5.620885 6.455975 7.292205 7.671047 7.171168 38 H 7.190667 7.817707 8.373761 8.754175 8.426657 39 H 9.207637 9.664993 9.977717 10.339100 10.161697 40 H 8.326627 8.617230 8.319226 8.282047 8.232113 41 H 5.995407 6.454515 6.286763 6.171548 5.937186 42 H 4.304577 5.236329 5.258085 4.251402 2.951248 43 H 4.680609 5.870446 6.284361 5.535243 4.205844 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102820 4.727193 3.023650 2.507574 1.399434 27 C 7.283164 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306968 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228348 32 H 6.331662 7.342573 9.050860 9.478892 10.911783 33 H 5.010782 6.458553 8.787046 8.609334 9.786108 34 H 2.952534 3.073445 4.322296 4.697503 6.032307 35 H 4.929635 5.373539 6.847128 6.424970 7.131728 36 H 1.084757 2.125538 4.475280 3.907784 4.939646 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307004 4.852687 2.724117 2.737091 2.160555 39 H 8.228580 6.869516 5.064321 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759966 4.148527 6.475284 6.207020 7.351364 43 H 3.058000 4.073609 6.035689 6.087502 7.361220 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926240 13.247800 13.643862 12.776479 11.402039 33 H 11.074149 12.194498 12.175138 11.023468 9.775728 34 H 6.937871 8.214852 8.683316 7.987243 6.667037 35 H 8.197213 9.055609 8.979525 8.023002 7.045070 36 H 6.270517 7.329554 7.304644 6.205473 4.916338 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143763 1.082517 42 H 8.631773 9.740097 9.747493 8.640737 7.374750 43 H 8.487183 9.693005 9.916888 8.980140 7.666326 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461935 4.166375 0.000000 34 H 10.073629 5.610175 6.085524 0.000000 35 H 10.098357 8.024329 6.979170 4.187780 0.000000 36 H 8.618712 6.901068 4.882451 3.961575 5.184241 37 H 6.628427 9.736952 9.759674 5.032450 7.664709 38 H 4.579120 11.772944 11.295699 6.813474 8.525389 39 H 2.673591 14.052639 13.176744 8.982454 9.940773 40 H 2.673766 13.255363 11.196542 8.610425 8.216649 41 H 4.593569 10.783051 8.885530 6.287865 6.415512 42 H 11.050014 5.198644 2.576486 4.789563 6.248646 43 H 11.272301 4.796760 3.545960 4.768959 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545738 0.000000 38 H 6.633871 2.243083 0.000000 39 H 8.333120 4.693645 2.450829 0.000000 40 H 6.514099 6.336646 4.950902 4.297927 0.000000 41 H 4.097661 4.789923 4.289913 4.949499 2.475388 42 H 2.495338 7.476810 8.882085 10.716990 8.887279 43 H 3.194347 6.906362 8.550876 10.577506 9.394416 41 42 43 41 H 0.000000 42 H 6.536339 0.000000 43 H 7.010126 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201951 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3972562476 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000123 0.000089 -0.000060 Rot= 1.000000 -0.000002 0.000001 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 4.12D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000981 0.000000062 -0.000000395 2 9 0.000000648 0.000001959 -0.000000436 3 9 0.000001138 -0.000000160 0.000000680 4 8 -0.000000332 0.000000119 -0.000000337 5 1 -0.000000407 0.000000015 -0.000000182 6 7 0.000000953 -0.000000028 0.000000372 7 7 0.000000026 -0.000000073 0.000000093 8 7 0.000000325 -0.000000433 0.000000319 9 7 -0.000000299 -0.000000187 -0.000000205 10 7 -0.000000627 -0.000000598 -0.000000181 11 6 0.000000325 0.000000002 0.000000341 12 6 0.000000958 -0.000000519 0.000000570 13 6 0.000000288 -0.000000577 0.000000409 14 6 -0.000000365 -0.000000628 0.000000115 15 6 0.000000840 0.000000813 0.000000158 16 6 0.000000353 0.000000931 -0.000000182 17 6 0.000000619 0.000001077 -0.000000254 18 6 0.000001230 0.000001358 0.000000077 19 6 0.000001739 0.000000878 0.000000393 20 6 0.000001193 0.000000067 0.000000359 21 6 0.000000194 -0.000000145 0.000000102 22 6 -0.000000265 -0.000000120 -0.000000105 23 6 -0.000001048 0.000000028 -0.000000631 24 6 -0.000000854 -0.000000235 -0.000000178 25 6 -0.000000715 -0.000000188 -0.000000230 26 6 -0.000001166 -0.000000123 -0.000000532 27 6 -0.000001188 -0.000000163 -0.000000433 28 6 -0.000000688 -0.000000435 -0.000000199 29 6 -0.000000190 -0.000000464 0.000000127 30 6 -0.000000241 -0.000000456 0.000000057 31 6 -0.000000692 -0.000000447 0.000000013 32 1 0.000000198 0.000000322 -0.000000043 33 1 0.000001229 -0.000000655 0.000000867 34 1 -0.000000101 0.000000938 -0.000000433 35 1 0.000001482 0.000001589 0.000000161 36 1 0.000000378 -0.000000607 0.000000462 37 1 -0.000001601 0.000000179 -0.000000816 38 1 -0.000001591 0.000000050 -0.000000747 39 1 -0.000001542 -0.000000111 -0.000000683 40 1 0.000000160 -0.000000667 0.000000335 41 1 0.000000138 -0.000000486 0.000000247 42 1 0.000000573 -0.000000865 0.000000604 43 1 -0.000000094 -0.000001016 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001959 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 0.000000210 RMS 0.000000052 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 125 DE= -1.46D-11 DEPred=-1.08D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.61388634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54269 0.45731 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00001 2.10822 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08078 -0.00000 -0.00000 -0.00001 -0.00001 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00001 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00001 -0.00001 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13997 -0.00000 0.00001 -0.00000 0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00001 0.00001 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00001 -0.00001 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00001 -0.00001 0.01006 D20 -0.87106 0.00000 0.00000 0.00001 0.00002 -0.87104 D21 -3.02769 0.00000 0.00000 0.00001 0.00002 -3.02767 D22 1.18539 0.00000 0.00000 0.00001 0.00002 1.18540 D23 2.25188 0.00000 0.00000 0.00002 0.00003 2.25191 D24 0.09525 0.00000 0.00000 0.00002 0.00003 0.09528 D25 -1.97486 0.00000 0.00001 0.00002 0.00003 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00001 0.00161 D29 -3.14058 0.00000 -0.00000 0.00001 0.00000 -3.14058 D30 1.14990 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00001 -0.00001 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00001 -2.65867 D33 -3.01867 -0.00000 -0.00000 -0.00000 -0.00001 -3.01868 D34 0.76450 -0.00000 -0.00000 -0.00001 -0.00001 0.76449 D35 -0.54405 0.00000 -0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00001 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 0.00000 -0.00000 -0.00001 -0.00001 1.55102 D39 -0.03823 0.00000 0.00000 0.00001 0.00002 -0.03821 D40 -2.56371 0.00000 0.00000 0.00001 0.00001 -2.56370 D41 2.45040 0.00000 0.00000 0.00001 0.00002 2.45041 D42 -0.07509 0.00000 0.00000 0.00001 0.00001 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00001 -0.00001 0.10046 D44 2.67370 -0.00000 -0.00000 -0.00000 -0.00001 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 -0.00000 -0.00002 -0.00002 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00001 -0.00001 0.30298 D49 -0.25771 -0.00000 -0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 -0.00000 -0.00000 -0.00001 -0.00001 2.89831 D51 2.32128 0.00000 -0.00000 -0.00002 -0.00002 2.32126 D52 -0.80588 0.00000 -0.00000 -0.00001 -0.00001 -0.80589 D53 0.03127 -0.00000 0.00000 0.00002 0.00002 0.03129 D54 3.04261 -0.00000 0.00000 0.00002 0.00002 3.04263 D55 -2.52025 0.00000 0.00000 0.00001 0.00002 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19203 0.00000 0.00001 0.00002 0.00003 1.19206 D58 -2.07981 0.00000 0.00000 0.00002 0.00002 -2.07979 D59 -0.21470 -0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00001 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00001 0.46908 D69 0.48438 -0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00001 -0.24019 D75 -0.09145 0.00000 0.00001 0.00006 0.00007 -0.09138 D76 3.02306 0.00000 0.00001 0.00006 0.00007 3.02313 D77 1.24747 0.00000 0.00001 0.00005 0.00006 1.24753 D78 -1.92121 0.00000 0.00001 0.00005 0.00006 -1.92114 D79 -2.68801 0.00000 0.00001 0.00005 0.00006 -2.68795 D80 0.42650 0.00000 0.00001 0.00005 0.00006 0.42656 D81 0.00537 -0.00000 -0.00000 -0.00000 -0.00001 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.14004 0.00000 -0.00001 0.00000 -0.00001 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00001 -0.00091 D85 -3.14141 -0.00000 -0.00007 -0.00002 -0.00008 -3.14149 D86 0.00017 -0.00000 -0.00007 -0.00001 -0.00008 0.00010 D87 -0.00049 -0.00000 -0.00007 -0.00001 -0.00008 -0.00057 D88 3.14109 -0.00000 -0.00007 -0.00001 -0.00008 3.14101 D89 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00031 0.00000 -0.00001 0.00000 -0.00001 0.00030 D91 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14127 -0.00000 -0.00001 -0.00000 -0.00001 -3.14128 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14116 0.00000 0.00001 0.00000 0.00001 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-2.134747D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732487 5.276415 7.318776 2 9 0 -1.124403 7.878772 3.771843 3 9 0 3.833964 9.718387 3.960069 4 8 0 3.139064 5.677513 4.877568 5 1 0 3.376390 5.429720 3.957958 6 7 0 5.319135 7.406057 0.969643 7 7 0 4.495462 6.001704 2.519243 8 7 0 4.997220 7.112980 3.110226 9 7 0 2.016861 7.547572 8.471756 10 7 0 -0.447778 9.373989 15.437893 11 6 0 4.708841 6.227697 1.237336 12 6 0 5.478512 7.936185 2.169378 13 6 0 4.933976 7.260214 4.555020 14 6 0 3.530285 6.987437 5.059159 15 6 0 2.380757 8.044586 4.920341 16 6 0 1.044466 7.520422 4.566216 17 6 0 0.090693 8.348079 4.105506 18 6 0 0.283347 9.778632 4.194208 19 6 0 1.558843 10.217543 4.182758 20 6 0 2.589578 9.395967 4.384097 21 6 0 3.039358 7.615298 6.291263 22 6 0 2.290230 6.928028 7.363110 23 6 0 1.089593 5.482273 8.895312 24 6 0 1.333012 6.743713 9.357240 25 6 0 0.942555 7.293521 10.668594 26 6 0 0.247010 6.522267 11.606571 27 6 0 -0.112703 7.051915 12.832793 28 6 0 0.221266 8.374075 13.142918 29 6 0 0.915844 9.154805 12.215065 30 6 0 1.270431 8.614407 10.990947 31 6 0 -0.149007 8.927380 14.412647 32 1 0 4.414191 5.518389 0.477248 33 1 0 5.925181 8.892175 2.399006 34 1 0 0.837590 6.466798 4.694207 35 1 0 -0.579289 10.398845 4.431600 36 1 0 3.646377 8.420451 6.691204 37 1 0 0.579861 4.667475 9.386911 38 1 0 -0.019614 5.495921 11.383341 39 1 0 -0.651318 6.446351 13.552256 40 1 0 1.174513 10.179459 12.455706 41 1 0 1.808388 9.212789 10.266802 42 1 0 5.278509 8.256920 4.810756 43 1 0 5.595320 6.522872 5.016510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245457 0.000000 3 F 5.952162 5.291977 0.000000 4 O 2.845846 4.923954 4.201589 0.000000 5 H 3.744465 5.127342 4.313009 0.981533 0.000000 6 N 7.596770 7.042369 4.061433 4.797129 4.075561 7 N 5.585301 6.056011 4.040704 2.739819 1.910337 8 N 5.634124 6.204712 2.977170 2.938845 2.485781 9 N 2.562886 5.662722 5.326314 4.204123 5.167977 10 N 9.352204 11.780926 12.255300 11.749461 12.726760 11 C 6.837216 6.570884 4.512604 4.002272 3.132726 12 C 6.900969 6.794827 3.014523 4.231891 3.728311 13 C 4.671545 6.140027 2.758007 2.414682 2.476543 14 C 3.356418 4.910986 2.959444 1.379104 1.913847 15 C 3.719612 3.692247 2.415687 2.485939 2.958883 16 C 3.617392 2.337399 3.602744 2.807240 3.190436 17 C 4.738746 1.344633 3.988856 4.125599 4.397089 18 C 5.668588 2.402003 3.558839 5.043934 5.341888 19 C 5.854870 3.583086 2.339856 4.857132 5.126136 20 C 5.130073 4.058372 1.353607 3.791088 4.065930 21 C 2.869506 4.873787 3.238649 2.400726 3.214756 22 C 1.743808 5.045872 4.663679 2.908991 3.875530 23 C 1.714979 6.074119 7.059239 4.514501 5.441476 24 C 2.543203 6.206763 6.650782 4.946319 5.920661 25 C 3.989235 7.223573 7.697048 6.400948 7.377666 26 C 4.705739 8.068695 9.030527 7.372725 8.335944 27 C 6.079597 9.154673 10.070327 8.703366 9.673054 28 C 6.767563 9.480147 9.959090 9.170660 10.148277 29 C 6.299401 8.779457 8.773711 8.418618 9.386712 30 C 4.984027 7.641456 7.564637 7.034952 8.002514 31 C 8.197107 10.736744 11.213659 10.596734 11.574220 32 H 7.352319 6.863075 5.486956 4.584112 3.633213 33 H 7.406520 7.253158 2.737285 4.923390 4.573321 34 H 3.017651 2.587246 4.482192 2.439954 2.839560 35 H 6.318179 2.661428 4.490231 6.026277 6.368983 36 H 3.733870 5.619290 3.029674 3.327214 4.060542 37 H 2.444696 6.689240 8.096389 5.282412 6.154277 38 H 4.431561 8.051921 9.369325 7.234315 8.165387 39 H 6.775511 9.896066 11.083052 9.497807 10.454977 40 H 7.123147 9.272952 8.914097 9.030790 9.980982 41 H 4.918501 7.250197 6.643303 6.581240 7.521420 42 H 5.267622 6.497662 2.224019 3.351869 3.512603 43 H 4.666429 6.967233 3.798651 2.601370 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630654 6.149587 0.000000 10 N 15.699054 14.237255 13.664975 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200973 14.602797 13 C 3.608953 2.433214 1.453653 4.892132 12.323483 14 C 4.483232 2.890399 2.442540 3.774920 11.368321 15 C 4.964856 3.796131 3.315160 3.604441 10.972093 16 C 5.587595 4.290219 4.232043 4.024864 11.129055 17 C 6.169088 5.236763 5.156555 4.838913 11.391464 18 C 6.433202 5.900220 5.522799 5.126414 11.274695 19 C 5.689320 5.400400 4.755111 5.072872 11.463689 20 C 4.802990 4.316375 3.554085 4.522557 11.463526 21 C 5.793168 4.353396 3.768892 2.409281 9.945549 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187284 7.247344 7.169099 2.303191 7.766230 24 C 9.310191 7.570328 7.251756 1.377650 6.860313 25 C 10.641277 8.983533 8.579152 2.458613 5.385868 26 C 11.817435 10.044892 9.751991 3.743086 4.826393 27 C 13.052379 11.344930 10.983777 4.878459 3.505831 28 C 13.233062 11.694416 11.182800 5.072181 2.591208 29 C 12.202729 10.805770 10.184536 4.219929 3.506298 30 C 10.875599 9.433812 8.845847 2.835775 4.827477 31 C 14.592099 13.098997 12.550714 6.472174 1.157520 32 H 2.150504 2.099986 3.132925 8.589350 16.196459 33 H 2.149166 3.226976 2.128962 7.345829 14.520996 34 H 5.902443 4.280982 4.497674 4.102271 11.204049 35 H 7.465476 6.981766 6.606088 5.585035 11.054687 36 H 6.046765 4.896585 4.044461 2.566633 9.704427 37 H 10.040465 8.017291 8.055454 3.346257 7.734449 38 H 11.857317 9.960620 9.809584 4.102905 5.626911 39 H 13.960283 12.182546 11.890601 5.843231 3.488283 40 H 12.521952 11.278991 10.552459 4.848530 3.489133 41 H 10.100831 8.806594 8.111377 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954235 12.123293 43 H 4.151316 2.778065 2.083235 5.078789 12.379544 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720761 4.144350 2.695853 1.567881 0.000000 16 C 5.116661 5.057515 3.898220 2.589665 1.478454 17 C 5.835212 5.739934 4.984265 3.819895 2.449582 18 C 6.398220 5.872332 5.301033 4.368240 2.816613 19 C 5.875106 4.962067 4.502876 3.884360 2.437481 20 C 4.942804 3.921974 3.175981 2.672388 1.468807 21 C 5.500435 4.800247 2.594263 1.467412 1.580339 22 C 6.623084 6.177084 3.871060 2.617146 2.687381 23 C 8.502893 8.397766 6.064527 4.789422 4.902341 24 C 8.808821 8.382871 6.024536 4.833313 4.740898 25 C 10.211245 9.655289 7.301256 6.185127 5.972851 26 C 11.292287 10.882481 8.499211 7.339270 7.181644 27 C 12.584960 12.072781 9.697107 8.585156 8.355216 28 C 12.903028 12.175753 9.859123 8.844180 8.507804 29 C 11.977700 11.100396 8.855007 7.920844 7.522736 30 C 10.613763 9.797347 7.528384 6.552868 6.197563 31 C 14.299503 13.511072 11.215568 10.236616 9.863210 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879961 4.054623 4.431532 34 H 5.195547 5.483796 4.174836 2.766742 2.218538 35 H 7.454269 6.919487 6.345260 5.377745 3.813565 36 H 5.973414 4.902871 2.750880 2.174989 2.208852 37 H 9.268135 9.315258 7.001984 5.728583 5.882036 38 H 11.217629 11.003699 8.618396 7.404166 7.350363 39 H 13.432660 13.014005 10.621118 9.482156 9.287508 40 H 12.408050 11.373884 9.223686 8.393305 7.924294 41 H 9.942568 8.981526 6.797522 5.919178 5.502450 42 H 4.148686 2.668286 1.085139 2.174759 2.907587 43 H 3.892958 3.180763 1.092713 2.117075 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348949 0.000000 20 C 2.436843 2.723987 2.345461 1.333394 0.000000 21 C 2.639012 3.742877 4.083289 3.661884 2.647710 22 C 3.118569 4.179293 4.711205 4.633624 3.880057 23 C 4.785097 5.670352 6.419432 6.697099 6.157760 24 C 4.862144 5.630103 6.080249 6.236486 5.774561 25 C 6.107446 6.701634 6.966205 7.141133 6.828460 26 C 7.155337 7.721658 8.096194 8.395771 8.118492 27 C 8.360313 8.825358 9.067359 9.361536 9.174822 28 C 8.658302 9.038393 9.058479 9.245104 9.130723 29 C 7.822572 8.191253 8.069905 8.127780 8.011467 30 C 6.521122 6.990852 6.966019 7.000333 6.782438 31 C 10.017789 10.326190 10.262946 10.451406 10.406307 32 H 5.664172 6.313797 7.002095 6.630677 5.798991 33 H 5.513609 6.103231 5.986555 4.899315 3.914159 34 H 1.081343 2.107994 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397040 4.403364 3.725539 2.718676 37 H 5.620877 6.455956 7.292188 7.671041 7.171174 38 H 7.190553 7.817535 8.373591 8.754063 8.426604 39 H 9.207509 9.664794 9.977513 10.338965 10.161633 40 H 8.326550 8.617103 8.319086 8.281958 8.232080 41 H 5.995362 6.454438 6.286679 6.171499 5.937174 42 H 4.304573 5.236327 5.258077 4.251393 2.951240 43 H 4.680613 5.870453 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794661 29 C 6.478489 5.512616 4.953630 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822931 7.722905 6.621471 5.702799 4.228348 32 H 6.331664 7.342574 9.050859 9.478890 10.911778 33 H 5.010794 6.458565 8.787055 8.609351 9.786130 34 H 2.952528 3.073424 4.322277 4.697446 6.032229 35 H 4.929613 5.373496 6.847085 6.424859 7.131560 36 H 1.084757 2.125540 4.475280 3.907794 4.939662 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759960 4.148527 6.475282 6.207033 7.351388 43 H 3.057994 4.073610 6.035687 6.087526 7.361262 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247791 13.643854 12.776475 11.402036 33 H 11.074175 12.194528 12.175168 11.023495 9.775751 34 H 6.937769 8.214742 8.683218 7.987165 6.666972 35 H 8.197001 9.055367 8.979289 8.022804 7.044907 36 H 6.270537 7.329576 7.304666 6.205491 4.916353 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740138 9.747530 8.640766 7.374771 43 H 8.487245 9.693074 9.916950 8.980187 7.666360 31 32 33 34 35 31 C 0.000000 32 H 15.054545 0.000000 33 H 13.461967 4.166375 0.000000 34 H 10.073525 5.610196 6.085555 0.000000 35 H 10.098101 8.024376 6.979228 4.187780 0.000000 36 H 8.618735 6.901069 4.882462 3.961571 5.184217 37 H 6.628428 9.736952 9.759680 5.032441 7.664681 38 H 4.579120 11.772935 11.295725 6.813363 8.525174 39 H 2.673591 14.052628 13.176774 8.982333 9.940511 40 H 2.673766 13.255359 11.196569 8.610356 8.216461 41 H 4.593569 10.783050 8.885550 6.287824 6.415396 42 H 11.050057 5.198643 2.576484 4.789559 6.248632 43 H 11.272370 4.796765 3.545945 4.768964 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633891 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514116 6.336646 4.950902 4.297927 0.000000 41 H 4.097671 4.789923 4.289913 4.949499 2.475389 42 H 2.495332 7.476804 8.882122 10.717035 8.887306 43 H 3.194336 6.906354 8.550944 10.577585 9.394456 41 42 43 41 H 0.000000 42 H 6.536350 0.000000 43 H 7.010141 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201978 0.0637641 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3990497638 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000112 -0.000072 0.000051 Rot= 1.000000 0.000002 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2078 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000964 0.000000218 -0.000000570 2 9 0.000000788 0.000002011 -0.000000466 3 9 0.000001391 -0.000000119 0.000000660 4 8 -0.000000557 -0.000000039 0.000000062 5 1 -0.000000384 0.000000115 -0.000000351 6 7 0.000000809 -0.000000321 0.000000725 7 7 0.000000165 -0.000000125 0.000000063 8 7 0.000000446 -0.000000464 0.000000515 9 7 -0.000000240 -0.000000194 0.000000055 10 7 -0.000000721 -0.000000382 0.000000404 11 6 0.000000345 0.000000116 -0.000000171 12 6 0.000000863 -0.000000254 0.000000506 13 6 0.000000357 -0.000000722 0.000000297 14 6 0.000000441 -0.000000036 0.000000027 15 6 0.000000168 0.000000076 0.000000314 16 6 0.000000463 0.000000720 -0.000000200 17 6 0.000000514 0.000001571 -0.000000241 18 6 0.000001273 0.000001212 0.000000133 19 6 0.000001400 0.000000601 0.000000413 20 6 0.000001251 0.000000541 0.000000439 21 6 0.000000021 -0.000000278 0.000000026 22 6 -0.000000472 -0.000000164 -0.000000140 23 6 -0.000001357 -0.000000006 -0.000000462 24 6 -0.000000644 -0.000000169 -0.000000383 25 6 -0.000000743 -0.000000310 -0.000000283 26 6 -0.000001284 -0.000000134 -0.000000358 27 6 -0.000001136 -0.000000307 -0.000000595 28 6 -0.000000622 -0.000000287 -0.000000110 29 6 -0.000000241 -0.000000641 0.000000035 30 6 -0.000000186 -0.000000154 0.000000145 31 6 -0.000000571 -0.000000706 -0.000000712 32 1 0.000000192 0.000000268 -0.000000012 33 1 0.000001280 -0.000000676 0.000000816 34 1 -0.000000107 0.000000973 -0.000000375 35 1 0.000001546 0.000001550 0.000000018 36 1 0.000000433 -0.000000575 0.000000362 37 1 -0.000001544 0.000000188 -0.000000790 38 1 -0.000001529 0.000000047 -0.000000745 39 1 -0.000001503 -0.000000138 -0.000000653 40 1 0.000000171 -0.000000624 0.000000330 41 1 0.000000085 -0.000000518 0.000000273 42 1 0.000000630 -0.000000873 0.000000635 43 1 -0.000000229 -0.000000991 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002011 RMS 0.000000664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000069 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= 3.64D-12 DEPred=-2.13D-11 R=-1.70D-01 Trust test=-1.70D-01 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-5.81281911D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65091 0.34909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00001 -0.00000 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00001 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00001 -0.00000 -0.00001 1.18539 D23 2.25191 -0.00000 -0.00001 -0.00000 -0.00001 2.25190 D24 0.09528 -0.00000 -0.00001 -0.00001 -0.00002 0.09526 D25 -1.97483 -0.00000 -0.00001 -0.00001 -0.00002 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00001 -0.00000 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00001 -0.00000 -0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00001 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00000 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00001 0.00001 0.00001 0.30299 D49 -0.25773 0.00000 0.00000 0.00000 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32126 0.00000 0.00001 0.00001 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03129 0.00000 -0.00001 -0.00001 -0.00001 0.03128 D54 3.04263 -0.00000 -0.00001 -0.00001 -0.00001 3.04261 D55 -2.52023 -0.00000 -0.00001 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00001 0.49109 D57 1.19206 -0.00000 -0.00001 -0.00001 -0.00002 1.19204 D58 -2.07979 -0.00000 -0.00001 -0.00001 -0.00002 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00001 -0.21470 D60 -2.56659 -0.00000 -0.00000 -0.00000 -0.00001 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09138 -0.00000 -0.00002 -0.00001 -0.00003 -0.09141 D76 3.02313 -0.00000 -0.00002 -0.00001 -0.00003 3.02310 D77 1.24753 -0.00000 -0.00002 -0.00001 -0.00003 1.24750 D78 -1.92114 -0.00000 -0.00002 -0.00001 -0.00003 -1.92117 D79 -2.68795 -0.00000 -0.00002 -0.00001 -0.00003 -2.68798 D80 0.42656 -0.00000 -0.00002 -0.00001 -0.00003 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13559 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14149 0.00000 0.00003 -0.00000 0.00002 -3.14146 D86 0.00010 0.00000 0.00003 -0.00001 0.00002 0.00012 D87 -0.00057 0.00000 0.00003 -0.00001 0.00002 -0.00055 D88 3.14101 -0.00000 0.00003 -0.00001 0.00002 3.14103 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14116 D100 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D104 0.00018 0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.986538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732424 5.276439 7.318757 2 9 0 -1.124391 7.878755 3.771756 3 9 0 3.833965 9.718393 3.960086 4 8 0 3.139057 5.677520 4.877576 5 1 0 3.376393 5.429722 3.957970 6 7 0 5.319154 7.406055 0.969666 7 7 0 4.495485 6.001698 2.519265 8 7 0 4.997230 7.112981 3.110248 9 7 0 2.016842 7.547580 8.471757 10 7 0 -0.447700 9.373960 15.437938 11 6 0 4.708870 6.227689 1.237359 12 6 0 5.478518 7.936188 2.169400 13 6 0 4.933970 7.260221 4.555040 14 6 0 3.530274 6.987444 5.059166 15 6 0 2.380742 8.044590 4.920329 16 6 0 1.044460 7.520419 4.566182 17 6 0 0.090695 8.348069 4.105442 18 6 0 0.283342 9.778623 4.194134 19 6 0 1.558835 10.217541 4.182712 20 6 0 2.589569 9.395969 4.384083 21 6 0 3.039328 7.615310 6.291260 22 6 0 2.290194 6.928042 7.363103 23 6 0 1.089541 5.482292 8.895298 24 6 0 1.332986 6.743724 9.357238 25 6 0 0.942549 7.293524 10.668602 26 6 0 0.247022 6.522263 11.606586 27 6 0 -0.112670 7.051902 12.832817 28 6 0 0.221302 8.374061 13.142944 29 6 0 0.915863 9.154798 12.215083 30 6 0 1.270429 8.614408 10.990956 31 6 0 -0.148949 8.927358 14.412683 32 1 0 4.414232 5.518376 0.477271 33 1 0 5.925177 8.892183 2.399028 34 1 0 0.837584 6.466797 4.694178 35 1 0 -0.579304 10.398835 4.431498 36 1 0 3.646341 8.420467 6.691204 37 1 0 0.579798 4.667498 9.386892 38 1 0 -0.019602 5.495917 11.383356 39 1 0 -0.651270 6.446333 13.552287 40 1 0 1.174534 10.179451 12.455726 41 1 0 1.808372 9.212795 10.266806 42 1 0 5.278501 8.256927 4.810777 43 1 0 5.595307 6.522879 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127329 4.313013 0.981533 0.000000 6 N 7.596766 7.042331 4.061441 4.797126 4.075558 7 N 5.585305 6.055996 4.040717 2.739822 1.910340 8 N 5.634128 6.204695 2.977177 2.938845 2.485781 9 N 2.562885 5.662777 5.326307 4.204120 5.167976 10 N 9.352204 11.781059 12.255300 11.749457 12.726757 11 C 6.837215 6.570854 4.512617 4.002272 3.132726 12 C 6.900968 6.794797 3.014525 4.231889 3.728309 13 C 4.671554 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959440 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958884 16 C 3.617377 2.337399 3.602746 2.807237 3.190431 17 C 4.738732 1.344633 3.988858 4.125595 4.397080 18 C 5.668577 2.402002 3.558839 5.043932 5.341880 19 C 5.854861 3.583086 2.339856 4.857132 5.126132 20 C 5.130063 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045892 4.663670 2.908989 3.875529 23 C 1.714979 6.074143 7.059231 4.514501 5.441476 24 C 2.543202 6.206820 6.650775 4.946317 5.920659 25 C 3.989234 7.223657 7.697043 6.400944 7.377664 26 C 4.705738 8.068793 9.030525 7.372722 8.335942 27 C 6.079597 9.154785 10.070326 8.703362 9.673052 28 C 6.767562 9.480263 9.959088 9.170656 10.148274 29 C 6.299401 8.779562 8.773708 8.418614 9.386710 30 C 4.984027 7.641545 7.564631 7.034948 8.002512 31 C 8.197106 10.736870 11.213658 10.596730 11.574217 32 H 7.352317 6.863044 5.486971 4.584112 3.633213 33 H 7.406519 7.253126 2.737278 4.923386 4.573318 34 H 3.017632 2.587245 4.482195 2.439952 2.839556 35 H 6.318172 2.661425 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029657 3.327213 4.060541 37 H 2.444696 6.689259 8.096380 5.282412 6.154277 38 H 4.431560 8.052014 9.369323 7.234312 8.165385 39 H 6.775511 9.896185 11.083052 9.497803 10.454974 40 H 7.123146 9.273058 8.914093 9.030786 9.980980 41 H 4.918501 7.250271 6.643295 6.581237 7.521418 42 H 5.267630 6.497662 2.224015 3.351869 3.512603 43 H 4.666442 6.967226 3.798648 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149583 0.000000 10 N 15.699049 14.237252 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602785 13 C 3.608953 2.433214 1.453653 4.892124 12.323462 14 C 4.483228 2.890402 2.442540 3.774918 11.368317 15 C 4.964849 3.796137 3.315162 3.604454 10.972120 16 C 5.587576 4.290216 4.232037 4.024896 11.129117 17 C 6.169057 5.236753 5.156543 4.838960 11.391567 18 C 6.433170 5.900212 5.522789 5.126464 11.274808 19 C 5.689298 5.400398 4.755105 5.072905 11.463765 20 C 4.802982 4.316380 3.554085 4.522571 11.463560 21 C 5.793164 4.353399 3.768893 2.409281 9.945548 22 C 7.090778 5.402239 5.044703 1.299100 8.870261 23 C 9.187281 7.247347 7.169099 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641272 8.983532 8.579146 2.458612 5.385868 26 C 11.817431 10.044891 9.751984 3.743086 4.826393 27 C 13.052374 11.344927 10.983768 4.878459 3.505831 28 C 13.233057 11.694413 11.182790 5.072181 2.591208 29 C 12.202724 10.805768 10.184528 4.219928 3.506298 30 C 10.875594 9.433811 8.845841 2.835775 4.827477 31 C 14.592094 13.098993 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345821 14.520980 34 H 5.902429 4.280982 4.497671 4.102297 11.204103 35 H 7.465441 6.981757 6.606078 5.585099 11.054837 36 H 6.046762 4.896587 4.044461 2.566626 9.704415 37 H 10.040462 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960619 9.809577 4.102905 5.626911 39 H 13.960279 12.182544 11.890591 5.843231 3.488283 40 H 12.521947 11.278989 10.552450 4.848529 3.489133 41 H 10.100826 8.806594 8.111372 2.457356 5.644151 42 H 3.934434 3.309108 2.068702 4.954227 12.123270 43 H 4.151319 2.778061 2.083235 5.078774 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611996 1.516216 0.000000 15 C 4.720760 4.144343 2.695857 1.567883 0.000000 16 C 5.116650 5.057499 3.898219 2.589665 1.478453 17 C 5.835190 5.739908 4.984261 3.819894 2.449582 18 C 6.398199 5.872306 5.301032 4.368240 2.816614 19 C 5.875095 4.962047 4.502877 3.884361 2.437483 20 C 4.942803 3.921965 3.175982 2.672388 1.468807 21 C 5.500434 4.800243 2.594265 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502893 8.397763 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024529 4.833311 4.740908 25 C 10.211245 9.655281 7.301245 6.185125 5.972867 26 C 11.292286 10.882473 8.499197 7.339268 7.181663 27 C 12.584960 12.072771 9.697090 8.585153 8.355238 28 C 12.903028 12.175743 9.859105 8.844177 8.507827 29 C 11.977700 11.100386 8.854991 7.920841 7.522757 30 C 10.613763 9.797339 7.528371 6.552866 6.197581 31 C 14.299502 13.511061 11.215548 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079888 2.879963 4.054618 4.431523 34 H 5.195539 5.483784 4.174836 2.766743 2.218538 35 H 7.454245 6.919460 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001986 5.728584 5.882035 38 H 11.217628 11.003691 8.618383 7.404164 7.350381 39 H 13.432660 13.013996 10.621100 9.482153 9.287531 40 H 12.408050 11.373874 9.223670 8.393302 7.924316 41 H 9.942567 8.981518 6.797512 5.919176 5.502465 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083298 3.661890 2.647708 22 C 3.118579 4.179310 4.711224 4.633635 3.880058 23 C 4.785106 5.670370 6.419452 6.697110 6.157761 24 C 4.862173 5.630149 6.080297 6.236516 5.774572 25 C 6.107487 6.701700 6.966276 7.141179 6.828479 26 C 7.155384 7.721734 8.096273 8.395822 8.118514 27 C 8.360366 8.825445 9.067451 9.361597 9.174849 28 C 8.658357 9.038483 9.058578 9.245169 9.130752 29 C 7.822623 8.191337 8.069998 8.127842 8.011493 30 C 6.521166 6.990924 6.966099 7.000386 6.782459 31 C 10.017848 10.326288 10.263053 10.451478 10.406339 32 H 5.664162 6.313775 7.002074 6.630667 5.798992 33 H 5.513592 6.103203 5.986526 4.899290 3.914145 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725545 2.718672 37 H 5.620883 6.455970 7.292203 7.671048 7.171173 38 H 7.190598 7.817606 8.373664 8.754111 8.426624 39 H 9.207565 9.664885 9.977609 10.339028 10.161661 40 H 8.326601 8.617187 8.319182 8.282022 8.232108 41 H 5.995399 6.454500 6.286749 6.171545 5.937192 42 H 4.304576 5.236328 5.258082 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478891 10.911781 33 H 5.010788 6.458560 8.787051 8.609343 9.786120 34 H 2.952529 3.073432 4.322284 4.697471 6.032266 35 H 4.929627 5.373522 6.847113 6.424921 7.131652 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759963 4.148527 6.475283 6.207027 7.351376 43 H 3.057997 4.073609 6.035687 6.087513 7.361240 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247795 13.643858 12.776478 11.402039 33 H 11.074164 12.194515 12.175154 11.023481 9.775739 34 H 6.937811 8.214790 8.683265 7.987208 6.667009 35 H 8.197104 9.055488 8.979419 8.022927 7.045012 36 H 6.270529 7.329567 7.304655 6.205481 4.916344 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631794 9.740120 9.747511 8.640748 7.374758 43 H 8.487218 9.693041 9.916917 8.980157 7.666336 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073576 5.610189 6.085542 0.000000 35 H 10.098242 8.024350 6.979198 4.187780 0.000000 36 H 8.618724 6.901069 4.882457 3.961572 5.184234 37 H 6.628427 9.736952 9.759677 5.032444 7.664703 38 H 4.579120 11.772938 11.295715 6.813403 8.525268 39 H 2.673591 14.052632 13.176761 8.982383 9.940636 40 H 2.673766 13.255363 11.196555 8.610398 8.216588 41 H 4.593569 10.783053 8.885539 6.287854 6.415490 42 H 11.050035 5.198644 2.576485 4.789562 6.248640 43 H 11.272333 4.796762 3.545954 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633884 2.243083 0.000000 39 H 8.333135 4.693644 2.450829 0.000000 40 H 6.514105 6.336645 4.950902 4.297927 0.000000 41 H 4.097663 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476807 8.882109 10.717016 8.887288 43 H 3.194340 6.906356 8.550918 10.577550 9.394426 41 42 43 41 H 0.000000 42 H 6.536339 0.000000 43 H 7.010122 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980001248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000045 0.000028 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2571 1356. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000936 0.000000060 -0.000000487 2 9 0.000000722 0.000001936 -0.000000408 3 9 0.000001218 -0.000000153 0.000000705 4 8 -0.000000400 0.000000007 -0.000000267 5 1 -0.000000424 0.000000062 -0.000000166 6 7 0.000000817 -0.000000212 0.000000558 7 7 -0.000000044 -0.000000221 0.000000022 8 7 0.000000432 -0.000000384 0.000000399 9 7 -0.000000345 -0.000000272 -0.000000155 10 7 -0.000000623 -0.000000668 -0.000000400 11 6 0.000000443 0.000000216 0.000000138 12 6 0.000000979 -0.000000497 0.000000373 13 6 0.000000142 -0.000000679 0.000000533 14 6 -0.000000088 -0.000000276 0.000000126 15 6 0.000000797 0.000000458 0.000000074 16 6 0.000000227 0.000000957 -0.000000275 17 6 0.000000622 0.000001448 -0.000000220 18 6 0.000001416 0.000001203 0.000000154 19 6 0.000001495 0.000000684 0.000000464 20 6 0.000001087 0.000000347 0.000000268 21 6 0.000000132 -0.000000266 0.000000181 22 6 -0.000000271 -0.000000087 -0.000000055 23 6 -0.000001092 0.000000059 -0.000000558 24 6 -0.000000775 -0.000000076 -0.000000242 25 6 -0.000000699 -0.000000187 -0.000000243 26 6 -0.000001135 -0.000000094 -0.000000598 27 6 -0.000001230 -0.000000291 -0.000000476 28 6 -0.000000691 -0.000000466 -0.000000259 29 6 -0.000000134 -0.000000406 0.000000013 30 6 -0.000000227 -0.000000540 0.000000001 31 6 -0.000000756 -0.000000270 0.000000435 32 1 0.000000176 0.000000341 -0.000000001 33 1 0.000001253 -0.000000658 0.000000878 34 1 -0.000000106 0.000000860 -0.000000425 35 1 0.000001557 0.000001570 0.000000141 36 1 0.000000340 -0.000000564 0.000000398 37 1 -0.000001581 0.000000145 -0.000000802 38 1 -0.000001580 0.000000030 -0.000000744 39 1 -0.000001567 -0.000000107 -0.000000660 40 1 0.000000159 -0.000000638 0.000000357 41 1 0.000000148 -0.000000496 0.000000271 42 1 0.000000615 -0.000000823 0.000000611 43 1 -0.000000073 -0.000001051 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001936 RMS 0.000000659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000070 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= -9.55D-12 DEPred=-1.99D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.06396741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30644 0.69356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00001 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00000 0.00000 -3.02768 D22 1.18539 0.00000 0.00001 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00001 -0.00000 0.00001 2.25190 D24 0.09526 0.00000 0.00001 -0.00000 0.00001 0.09527 D25 -1.97484 0.00000 0.00001 -0.00000 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 0.00000 -0.00000 -3.12541 D28 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00001 -0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00001 -0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00001 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00001 0.00000 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00001 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00001 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00001 -0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00001 -0.00000 0.00001 3.04262 D55 -2.52024 -0.00000 0.00001 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00001 -0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00001 -0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00002 -0.00001 0.00002 -0.09140 D76 3.02310 0.00000 0.00002 -0.00001 0.00002 3.02311 D77 1.24750 0.00000 0.00002 -0.00001 0.00001 1.24751 D78 -1.92117 0.00000 0.00002 -0.00001 0.00001 -1.92116 D79 -2.68798 0.00000 0.00002 -0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00002 -0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14146 -0.00000 -0.00002 -0.00000 -0.00002 -3.14149 D86 0.00012 -0.00000 -0.00001 -0.00001 -0.00002 0.00010 D87 -0.00055 -0.00000 -0.00002 -0.00001 -0.00002 -0.00057 D88 3.14103 -0.00000 -0.00001 -0.00001 -0.00002 3.14101 D89 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00030 0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D93 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14116 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14156 D104 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.654981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732457 5.276428 7.318767 2 9 0 -1.124397 7.878757 3.771795 3 9 0 3.833962 9.718391 3.960077 4 8 0 3.139062 5.677517 4.877573 5 1 0 3.376393 5.429721 3.957965 6 7 0 5.319144 7.406057 0.969655 7 7 0 4.495475 6.001702 2.519255 8 7 0 4.997226 7.112982 3.110237 9 7 0 2.016851 7.547577 8.471757 10 7 0 -0.447736 9.373973 15.437917 11 6 0 4.708856 6.227694 1.237349 12 6 0 5.478515 7.936188 2.169390 13 6 0 4.933973 7.260220 4.555031 14 6 0 3.530280 6.987442 5.059163 15 6 0 2.380748 8.044588 4.920335 16 6 0 1.044463 7.520418 4.566198 17 6 0 0.090693 8.348070 4.105470 18 6 0 0.283341 9.778623 4.194166 19 6 0 1.558835 10.217540 4.182732 20 6 0 2.589570 9.395968 4.384088 21 6 0 3.039342 7.615306 6.291261 22 6 0 2.290211 6.928036 7.363107 23 6 0 1.089568 5.482282 8.895306 24 6 0 1.332999 6.743719 9.357240 25 6 0 0.942552 7.293523 10.668599 26 6 0 0.247008 6.522269 11.606575 27 6 0 -0.112695 7.051911 12.832802 28 6 0 0.221286 8.374068 13.142932 29 6 0 0.915864 9.154799 12.215079 30 6 0 1.270440 8.614404 10.990957 31 6 0 -0.148976 8.927368 14.412666 32 1 0 4.414213 5.518382 0.477261 33 1 0 5.925179 8.892181 2.399017 34 1 0 0.837588 6.466795 4.694193 35 1 0 -0.579301 10.398835 4.431542 36 1 0 3.646357 8.420462 6.691203 37 1 0 0.579833 4.667486 9.386903 38 1 0 -0.019624 5.495925 11.383341 39 1 0 -0.651309 6.446348 13.552266 40 1 0 1.174541 10.179449 12.455725 41 1 0 1.808396 9.212786 10.266812 42 1 0 5.278504 8.256926 4.810767 43 1 0 5.595314 6.522879 5.016526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845846 4.923951 4.201589 0.000000 5 H 3.744465 5.127333 4.313010 0.981533 0.000000 6 N 7.596767 7.042347 4.061437 4.797128 4.075559 7 N 5.585303 6.056001 4.040710 2.739821 1.910339 8 N 5.634126 6.204703 2.977174 2.938845 2.485781 9 N 2.562885 5.662752 5.326310 4.204121 5.167976 10 N 9.352204 11.781000 12.255300 11.749458 12.726758 11 C 6.837216 6.570865 4.512611 4.002272 3.132726 12 C 6.900969 6.794811 3.014525 4.231890 3.728310 13 C 4.671550 6.140024 2.758006 2.414681 2.476543 14 C 3.356419 4.910985 2.959442 1.379104 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958883 16 C 3.617384 2.337399 3.602746 2.807238 3.190432 17 C 4.738739 1.344633 3.988857 4.125597 4.397083 18 C 5.668583 2.402002 3.558839 5.043933 5.341882 19 C 5.854865 3.583086 2.339857 4.857132 5.126133 20 C 5.130067 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873791 3.238643 2.400725 3.214755 22 C 1.743808 5.045883 4.663674 2.908990 3.875529 23 C 1.714979 6.074133 7.059235 4.514501 5.441476 24 C 2.543202 6.206795 6.650778 4.946318 5.920660 25 C 3.989234 7.223620 7.697045 6.400946 7.377665 26 C 4.705738 8.068742 9.030525 7.372723 8.335943 27 C 6.079597 9.154729 10.070325 8.703364 9.673053 28 C 6.767562 9.480211 9.959089 9.170657 10.148275 29 C 6.299401 8.779521 8.773710 8.418615 9.386710 30 C 4.984027 7.641513 7.564635 7.034949 8.002513 31 C 8.197106 10.736813 11.213658 10.596731 11.574218 32 H 7.352317 6.863055 5.486964 4.584112 3.633213 33 H 7.406520 7.253142 2.737283 4.923389 4.573320 34 H 3.017641 2.587246 4.482194 2.439953 2.839557 35 H 6.318176 2.661426 4.490231 6.026277 6.368978 36 H 3.733872 5.619295 3.029665 3.327213 4.060541 37 H 2.444696 6.689253 8.096385 5.282412 6.154277 38 H 4.431560 8.051959 9.369322 7.234313 8.165385 39 H 6.775511 9.896121 11.083050 9.497805 10.454975 40 H 7.123146 9.273022 8.914097 9.030787 9.980981 41 H 4.918501 7.250252 6.643302 6.581238 7.521418 42 H 5.267627 6.497663 2.224018 3.351869 3.512604 43 H 4.666435 6.967229 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149585 0.000000 10 N 15.699051 14.237253 13.664969 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200970 14.602791 13 C 3.608953 2.433214 1.453653 4.892128 12.323472 14 C 4.483230 2.890401 2.442540 3.774919 11.368319 15 C 4.964853 3.796134 3.315162 3.604447 10.972107 16 C 5.587584 4.290216 4.232040 4.024881 11.129089 17 C 6.169070 5.236757 5.156548 4.838939 11.391520 18 C 6.433184 5.900214 5.522794 5.126442 11.274757 19 C 5.689307 5.400397 4.755108 5.072890 11.463731 20 C 4.802985 4.316377 3.554085 4.522564 11.463544 21 C 5.793166 4.353397 3.768893 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169099 2.303191 7.766230 24 C 9.310189 7.570329 7.251755 1.377650 6.860313 25 C 10.641274 8.983533 8.579149 2.458612 5.385868 26 C 11.817433 10.044892 9.751988 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233059 11.694414 11.182795 5.072181 2.591208 29 C 12.202726 10.805769 10.184531 4.219928 3.506298 30 C 10.875596 9.433811 8.845843 2.835775 4.827477 31 C 14.592096 13.098995 12.550708 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345826 14.520988 34 H 5.902435 4.280982 4.497673 4.102285 11.204078 35 H 7.465456 6.981760 6.606082 5.585070 11.054770 36 H 6.046763 4.896586 4.044461 2.566630 9.704421 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960620 9.809582 4.102905 5.626911 39 H 13.960280 12.182545 11.890597 5.843231 3.488283 40 H 12.521950 11.278989 10.552453 4.848529 3.489133 41 H 10.100828 8.806593 8.111373 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123281 43 H 4.151318 2.778063 2.083235 5.078781 12.379522 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144347 2.695856 1.567882 0.000000 16 C 5.116654 5.057507 3.898220 2.589665 1.478454 17 C 5.835199 5.739920 4.984263 3.819894 2.449582 18 C 6.398207 5.872318 5.301033 4.368240 2.816614 19 C 5.875099 4.962056 4.502877 3.884361 2.437482 20 C 4.942803 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871061 2.617146 2.687381 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382868 6.024533 4.833312 4.740903 25 C 10.211244 9.655285 7.301250 6.185126 5.972859 26 C 11.292286 10.882477 8.499206 7.339269 7.181651 27 C 12.584960 12.072776 9.697099 8.585154 8.355226 28 C 12.903028 12.175748 9.859114 8.844178 8.507816 29 C 11.977700 11.100391 8.854997 7.920842 7.522749 30 C 10.613763 9.797343 7.528375 6.552867 6.197574 31 C 14.299502 13.511066 11.215557 10.236613 9.863223 32 H 1.080588 3.137168 4.464567 4.892167 5.500691 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195542 5.483790 4.174837 2.766743 2.218538 35 H 7.454254 6.919472 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750882 2.174989 2.208851 37 H 9.268135 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003696 8.618392 7.404165 7.350369 39 H 13.432660 13.014001 10.621111 9.482155 9.287517 40 H 12.408050 11.373878 9.223675 8.393303 7.924309 41 H 9.942568 8.981521 6.797513 5.919176 5.502462 42 H 4.148687 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661887 2.647708 22 C 3.118574 4.179302 4.711216 4.633630 3.880058 23 C 4.785103 5.670362 6.419444 6.697106 6.157761 24 C 4.862160 5.630128 6.080276 6.236502 5.774567 25 C 6.107468 6.701670 6.966244 7.141159 6.828471 26 C 7.155358 7.721694 8.096232 8.395795 8.118501 27 C 8.360338 8.825401 9.067404 9.361566 9.174834 28 C 8.658332 9.038442 9.058534 9.245140 9.130739 29 C 7.822603 8.191305 8.069962 8.127818 8.011484 30 C 6.521150 6.990898 6.966070 7.000367 6.782452 31 C 10.017821 10.326244 10.263005 10.451446 10.406325 32 H 5.664165 6.313783 7.002081 6.630669 5.798990 33 H 5.513601 6.103217 5.986541 4.899303 3.914153 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718674 37 H 5.620881 6.455965 7.292198 7.671046 7.171174 38 H 7.190570 7.817563 8.373621 8.754082 8.426610 39 H 9.207534 9.664836 9.977557 10.338993 10.161645 40 H 8.326584 8.617159 8.319149 8.282001 8.232099 41 H 5.995390 6.454484 6.286731 6.171534 5.937190 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010792 6.458563 8.787054 8.609348 9.786126 34 H 2.952528 3.073428 4.322280 4.697459 6.032248 35 H 4.929621 5.373510 6.847102 6.424894 7.131611 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759962 4.148528 6.475283 6.207030 7.351382 43 H 3.057996 4.073609 6.035687 6.087519 7.361250 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643856 12.776476 11.402038 33 H 11.074170 12.194522 12.175161 11.023488 9.775745 34 H 6.937787 8.214764 8.683243 7.987191 6.666995 35 H 8.197052 9.055428 8.979362 8.022879 7.044974 36 H 6.270534 7.329572 7.304660 6.205485 4.916348 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631802 9.740130 9.747520 8.640755 7.374762 43 H 8.487233 9.693059 9.916932 8.980168 7.666344 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073552 5.610192 6.085550 0.000000 35 H 10.098179 8.024359 6.979213 4.187780 0.000000 36 H 8.618729 6.901069 4.882460 3.961571 5.184227 37 H 6.628427 9.736952 9.759679 5.032443 7.664696 38 H 4.579120 11.772935 11.295721 6.813377 8.525214 39 H 2.673591 14.052629 13.176769 8.982354 9.940570 40 H 2.673766 13.255362 11.196562 8.610384 8.216544 41 H 4.593569 10.783052 8.885544 6.287847 6.415464 42 H 11.050045 5.198644 2.576485 4.789562 6.248637 43 H 11.272350 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633889 2.243083 0.000000 39 H 8.333140 4.693644 2.450829 0.000000 40 H 6.514109 6.336645 4.950902 4.297927 0.000000 41 H 4.097664 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882118 10.717028 8.887294 43 H 3.194338 6.906354 8.550935 10.577570 9.394435 41 42 43 41 H 0.000000 42 H 6.536340 0.000000 43 H 7.010124 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201970 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3984575903 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000029 -0.000018 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3018. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3018. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2292 1461. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000105 -0.000000516 2 9 0.000000500 0.000001878 -0.000000521 3 9 0.000001418 -0.000000075 0.000000663 4 8 -0.000000448 -0.000000042 -0.000000228 5 1 -0.000000398 0.000000061 -0.000000214 6 7 0.000000897 -0.000000103 0.000000429 7 7 0.000000063 -0.000000117 0.000000089 8 7 0.000000421 -0.000000409 0.000000330 9 7 -0.000000238 -0.000000264 -0.000000033 10 7 -0.000000617 -0.000000590 -0.000000123 11 6 0.000000360 0.000000010 0.000000188 12 6 0.000000874 -0.000000447 0.000000644 13 6 0.000000238 -0.000000681 0.000000367 14 6 0.000000034 -0.000000111 0.000000138 15 6 0.000000372 0.000000173 0.000000090 16 6 0.000000379 0.000000919 -0.000000158 17 6 0.000000973 0.000001277 -0.000000107 18 6 0.000001330 0.000001329 0.000000073 19 6 0.000001480 0.000000824 0.000000393 20 6 0.000001065 0.000000238 0.000000428 21 6 0.000000090 -0.000000217 0.000000157 22 6 -0.000000297 -0.000000147 -0.000000102 23 6 -0.000001156 0.000000064 -0.000000584 24 6 -0.000000739 -0.000000103 -0.000000299 25 6 -0.000000736 -0.000000209 -0.000000244 26 6 -0.000001171 -0.000000110 -0.000000521 27 6 -0.000001153 -0.000000188 -0.000000447 28 6 -0.000000676 -0.000000409 -0.000000161 29 6 -0.000000221 -0.000000490 0.000000117 30 6 -0.000000261 -0.000000435 0.000000042 31 6 -0.000000676 -0.000000465 -0.000000075 32 1 0.000000201 0.000000310 -0.000000037 33 1 0.000001235 -0.000000672 0.000000845 34 1 -0.000000088 0.000001028 -0.000000437 35 1 0.000001512 0.000001592 0.000000097 36 1 0.000000357 -0.000000555 0.000000393 37 1 -0.000001584 0.000000163 -0.000000808 38 1 -0.000001560 0.000000031 -0.000000746 39 1 -0.000001516 -0.000000123 -0.000000664 40 1 0.000000156 -0.000000661 0.000000332 41 1 0.000000117 -0.000000488 0.000000242 42 1 0.000000598 -0.000000864 0.000000625 43 1 -0.000000118 -0.000001030 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 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 0.000000134 RMS 0.000000028 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= -2.73D-12 DEPred=-2.65D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 5.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.25837027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.82726 0.17274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12541 0.00000 0.00000 -0.00000 -0.00000 -3.12541 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21469 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00000 -0.00000 -0.00001 -0.09141 D76 3.02311 -0.00000 -0.00000 -0.00000 -0.00001 3.02310 D77 1.24751 -0.00000 -0.00000 -0.00000 -0.00001 1.24751 D78 -1.92116 -0.00000 -0.00000 -0.00000 -0.00001 -1.92117 D79 -2.68797 -0.00000 -0.00000 -0.00000 -0.00001 -2.68797 D80 0.42654 -0.00000 -0.00000 -0.00000 -0.00001 0.42654 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14148 D86 0.00010 0.00000 0.00000 -0.00000 0.00000 0.00010 D87 -0.00057 0.00000 0.00000 -0.00000 0.00000 -0.00057 D88 3.14101 -0.00000 0.00000 -0.00000 -0.00000 3.14101 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 0.00000 0.00000 -0.00000 0.00000 -3.14128 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00029 -0.00000 -0.00000 0.00000 -0.00000 -0.00029 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14156 -0.00000 -0.00000 0.00000 -0.00000 3.14156 D104 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.803426D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732444 5.276433 7.318764 2 9 0 -1.124395 7.878751 3.771775 3 9 0 3.833961 9.718393 3.960082 4 8 0 3.139061 5.677518 4.877576 5 1 0 3.376395 5.429722 3.957969 6 7 0 5.319149 7.406057 0.969661 7 7 0 4.495481 6.001701 2.519260 8 7 0 4.997227 7.112983 3.110242 9 7 0 2.016846 7.547579 8.471757 10 7 0 -0.447717 9.373966 15.437928 11 6 0 4.708864 6.227692 1.237354 12 6 0 5.478516 7.936190 2.169395 13 6 0 4.933971 7.260222 4.555035 14 6 0 3.530277 6.987444 5.059165 15 6 0 2.380744 8.044588 4.920331 16 6 0 1.044461 7.520416 4.566190 17 6 0 0.090693 8.348066 4.105456 18 6 0 0.283339 9.778620 4.194149 19 6 0 1.558832 10.217539 4.182721 20 6 0 2.589567 9.395968 4.384085 21 6 0 3.039335 7.615309 6.291260 22 6 0 2.290204 6.928040 7.363105 23 6 0 1.089558 5.482286 8.895303 24 6 0 1.332993 6.743722 9.357239 25 6 0 0.942551 7.293524 10.668600 26 6 0 0.247006 6.522269 11.606577 27 6 0 -0.112691 7.051910 12.832805 28 6 0 0.221295 8.374065 13.142938 29 6 0 0.915872 9.154796 12.215085 30 6 0 1.270442 8.614404 10.990960 31 6 0 -0.148962 8.927363 14.412675 32 1 0 4.414224 5.518379 0.477266 33 1 0 5.925176 8.892184 2.399021 34 1 0 0.837587 6.466794 4.694186 35 1 0 -0.579306 10.398831 4.431519 36 1 0 3.646348 8.420466 6.691203 37 1 0 0.579821 4.667491 9.386900 38 1 0 -0.019629 5.495927 11.383341 39 1 0 -0.651304 6.446346 13.552270 40 1 0 1.174552 10.179445 12.455732 41 1 0 1.808399 9.212786 10.266815 42 1 0 5.278502 8.256929 4.810771 43 1 0 5.595311 6.522882 5.016533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952154 5.291979 0.000000 4 O 2.845846 4.923949 4.201589 0.000000 5 H 3.744464 5.127331 4.313012 0.981533 0.000000 6 N 7.596766 7.042339 4.061440 4.797127 4.075559 7 N 5.585304 6.055998 4.040714 2.739821 1.910339 8 N 5.634126 6.204699 2.977176 2.938845 2.485781 9 N 2.562885 5.662764 5.326308 4.204121 5.167976 10 N 9.352204 11.781031 12.255299 11.749457 12.726758 11 C 6.837215 6.570859 4.512615 4.002273 3.132727 12 C 6.900968 6.794803 3.014526 4.231890 3.728310 13 C 4.671551 6.140022 2.758006 2.414681 2.476543 14 C 3.356419 4.910985 2.959441 1.379105 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617381 2.337399 3.602746 2.807238 3.190431 17 C 4.738737 1.344633 3.988858 4.125596 4.397081 18 C 5.668581 2.402002 3.558839 5.043932 5.341881 19 C 5.854864 3.583086 2.339857 4.857132 5.126133 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238640 2.400725 3.214755 22 C 1.743808 5.045888 4.663671 2.908989 3.875529 23 C 1.714979 6.074139 7.059232 4.514500 5.441475 24 C 2.543202 6.206807 6.650776 4.946317 5.920659 25 C 3.989234 7.223638 7.697043 6.400945 7.377664 26 C 4.705738 8.068761 9.030523 7.372723 8.335942 27 C 6.079597 9.154752 10.070324 8.703363 9.673052 28 C 6.767562 9.480238 9.959088 9.170656 10.148274 29 C 6.299401 8.779547 8.773709 8.418614 9.386710 30 C 4.984027 7.641535 7.564633 7.034949 8.002512 31 C 8.197106 10.736843 11.213657 10.596730 11.574217 32 H 7.352317 6.863049 5.486968 4.584112 3.633213 33 H 7.406519 7.253134 2.737281 4.923388 4.573320 34 H 3.017638 2.587245 4.482195 2.439953 2.839556 35 H 6.318175 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029660 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282412 6.154276 38 H 4.431560 8.051975 9.369320 7.234313 8.165385 39 H 6.775511 9.896144 11.083049 9.497804 10.454975 40 H 7.123146 9.273050 8.914096 9.030786 9.980980 41 H 4.918501 7.250274 6.643300 6.581237 7.521418 42 H 5.267628 6.497662 2.224016 3.351869 3.512603 43 H 4.666438 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149584 0.000000 10 N 15.699050 14.237252 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602788 13 C 3.608953 2.433214 1.453653 4.892126 12.323467 14 C 4.483229 2.890401 2.442540 3.774919 11.368318 15 C 4.964851 3.796135 3.315162 3.604450 10.972114 16 C 5.587580 4.290216 4.232038 4.024888 11.129103 17 C 6.169063 5.236754 5.156545 4.838949 11.391545 18 C 6.433176 5.900212 5.522791 5.126453 11.274784 19 C 5.689303 5.400397 4.755106 5.072897 11.463749 20 C 4.802983 4.316378 3.554085 4.522567 11.463552 21 C 5.793165 4.353398 3.768892 2.409281 9.945549 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187281 7.247346 7.169099 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641273 8.983533 8.579147 2.458612 5.385868 26 C 11.817432 10.044892 9.751987 3.743086 4.826393 27 C 13.052375 11.344928 10.983771 4.878459 3.505831 28 C 13.233058 11.694413 11.182792 5.072181 2.591208 29 C 12.202725 10.805768 10.184528 4.219928 3.506298 30 C 10.875595 9.433811 8.845841 2.835775 4.827477 31 C 14.592095 13.098994 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345823 14.520984 34 H 5.902432 4.280981 4.497672 4.102291 11.204091 35 H 7.465448 6.981758 6.606080 5.585084 11.054805 36 H 6.046762 4.896586 4.044461 2.566628 9.704418 37 H 10.040463 8.017293 8.055455 3.346257 7.734448 38 H 11.857313 9.960620 9.809581 4.102905 5.626911 39 H 13.960279 12.182545 11.890595 5.843231 3.488283 40 H 12.521948 11.278989 10.552451 4.848529 3.489133 41 H 10.100827 8.806593 8.111371 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123276 43 H 4.151318 2.778062 2.083235 5.078778 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720760 4.144345 2.695856 1.567883 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739913 4.984262 3.819894 2.449582 18 C 6.398202 5.872312 5.301032 4.368240 2.816614 19 C 5.875096 4.962051 4.502877 3.884361 2.437482 20 C 4.942803 3.921967 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687382 23 C 8.502893 8.397764 6.064527 4.789422 4.902341 24 C 8.808821 8.382866 6.024531 4.833312 4.740906 25 C 10.211244 9.655283 7.301248 6.185126 5.972863 26 C 11.292286 10.882475 8.499203 7.339268 7.181655 27 C 12.584960 12.072774 9.697096 8.585154 8.355230 28 C 12.903028 12.175745 9.859109 8.844177 8.507822 29 C 11.977700 11.100388 8.854992 7.920841 7.522755 30 C 10.613763 9.797340 7.528371 6.552866 6.197580 31 C 14.299502 13.511063 11.215552 10.236613 9.863229 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079888 2.879962 4.054619 4.431526 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454249 6.919466 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001985 5.728584 5.882036 38 H 11.217628 11.003694 8.618390 7.404165 7.350371 39 H 13.432660 13.013999 10.621107 9.482154 9.287521 40 H 12.408050 11.373875 9.223671 8.393302 7.924315 41 H 9.942567 8.981519 6.797509 5.919175 5.502468 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118577 4.179306 4.711220 4.633633 3.880058 23 C 4.785105 5.670367 6.419448 6.697108 6.157761 24 C 4.862166 5.630138 6.080286 6.236509 5.774569 25 C 6.107477 6.701685 6.966260 7.141169 6.828475 26 C 7.155367 7.721709 8.096247 8.395805 8.118505 27 C 8.360349 8.825419 9.067423 9.361578 9.174840 28 C 8.658344 9.038463 9.058556 9.245155 9.130745 29 C 7.822616 8.191326 8.069985 8.127834 8.011491 30 C 6.521162 6.990917 6.966090 7.000381 6.782458 31 C 10.017835 10.326267 10.263030 10.451462 10.406332 32 H 5.664164 6.313779 7.002077 6.630668 5.798991 33 H 5.513596 6.103210 5.986533 4.899297 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292202 7.671048 7.171174 38 H 7.190577 7.817575 8.373633 8.754089 8.426613 39 H 9.207545 9.664853 9.977576 10.339006 10.161650 40 H 8.326598 8.617181 8.319175 8.282019 8.232108 41 H 5.995402 6.454502 6.286751 6.171549 5.937196 42 H 4.304575 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911780 33 H 5.010790 6.458561 8.787052 8.609345 9.786123 34 H 2.952529 3.073430 4.322282 4.697465 6.032257 35 H 4.929624 5.373516 6.847108 6.424907 7.131631 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351379 43 H 3.057996 4.073609 6.035686 6.087516 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926234 13.247793 13.643857 12.776477 11.402039 33 H 11.074167 12.194519 12.175157 11.023484 9.775741 34 H 6.937795 8.214774 8.683254 7.987202 6.667005 35 H 8.197072 9.055453 8.979391 8.022910 7.045000 36 H 6.270532 7.329570 7.304658 6.205482 4.916345 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631799 9.740126 9.747516 8.640750 7.374758 43 H 8.487228 9.693053 9.916924 8.980160 7.666338 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073564 5.610190 6.085546 0.000000 35 H 10.098212 8.024354 6.979206 4.187780 0.000000 36 H 8.618726 6.901069 4.882458 3.961572 5.184230 37 H 6.628427 9.736952 9.759678 5.032444 7.664701 38 H 4.579120 11.772936 11.295719 6.813383 8.525230 39 H 2.673591 14.052630 13.176766 8.982363 9.940594 40 H 2.673766 13.255363 11.196557 8.610396 8.216578 41 H 4.593569 10.783053 8.885540 6.287857 6.415490 42 H 11.050040 5.198644 2.576485 4.789562 6.248639 43 H 11.272341 4.796763 3.545952 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633888 2.243083 0.000000 39 H 8.333139 4.693645 2.450829 0.000000 40 H 6.514106 6.336645 4.950902 4.297927 0.000000 41 H 4.097661 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882116 10.717024 8.887288 43 H 3.194339 6.906354 8.550931 10.577564 9.394426 41 42 43 41 H 0.000000 42 H 6.536336 0.000000 43 H 7.010118 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637639 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982205790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000007 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1843 675. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000965 0.000000069 -0.000000485 2 9 0.000000380 0.000001869 -0.000000501 3 9 0.000001408 -0.000000097 0.000000573 4 8 -0.000000433 -0.000000018 -0.000000239 5 1 -0.000000402 0.000000062 -0.000000210 6 7 0.000000906 -0.000000083 0.000000386 7 7 0.000000038 -0.000000036 0.000000089 8 7 0.000000440 -0.000000411 0.000000305 9 7 -0.000000326 -0.000000244 -0.000000062 10 7 -0.000000667 -0.000000582 -0.000000193 11 6 0.000000287 -0.000000035 0.000000195 12 6 0.000000922 -0.000000490 0.000000736 13 6 0.000000270 -0.000000680 0.000000353 14 6 -0.000000011 -0.000000110 0.000000087 15 6 0.000000376 0.000000132 0.000000037 16 6 0.000000410 0.000000941 -0.000000192 17 6 0.000001104 0.000001211 -0.000000068 18 6 0.000001298 0.000001392 0.000000144 19 6 0.000001470 0.000000870 0.000000359 20 6 0.000001094 0.000000205 0.000000517 21 6 0.000000101 -0.000000225 0.000000150 22 6 -0.000000323 -0.000000122 -0.000000084 23 6 -0.000001131 0.000000059 -0.000000575 24 6 -0.000000720 -0.000000097 -0.000000277 25 6 -0.000000704 -0.000000222 -0.000000226 26 6 -0.000001143 -0.000000111 -0.000000541 27 6 -0.000001187 -0.000000255 -0.000000478 28 6 -0.000000686 -0.000000419 -0.000000226 29 6 -0.000000197 -0.000000446 0.000000054 30 6 -0.000000239 -0.000000467 0.000000035 31 6 -0.000000682 -0.000000417 0.000000098 32 1 0.000000180 0.000000321 -0.000000051 33 1 0.000001251 -0.000000679 0.000000841 34 1 -0.000000092 0.000001050 -0.000000448 35 1 0.000001515 0.000001578 0.000000132 36 1 0.000000380 -0.000000560 0.000000403 37 1 -0.000001577 0.000000163 -0.000000806 38 1 -0.000001557 0.000000037 -0.000000738 39 1 -0.000001537 -0.000000116 -0.000000658 40 1 0.000000143 -0.000000647 0.000000338 41 1 0.000000123 -0.000000492 0.000000254 42 1 0.000000601 -0.000000871 0.000000627 43 1 -0.000000120 -0.000001026 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 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 0.000000240 RMS 0.000000060 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= 5.46D-11 DEPred=-2.80D-12 R=-1.95D+01 Trust test=-1.95D+01 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.95730066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96286 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55363 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00001 -0.00001 2.08076 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00001 -0.00001 2.14652 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00785 D4 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00002 0.00002 2.25192 D24 0.09527 0.00000 0.00000 0.00002 0.00002 0.09529 D25 -1.97484 0.00000 0.00000 0.00002 0.00002 -1.97482 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45041 0.00000 0.00000 0.00001 0.00001 2.45042 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00001 -0.00001 0.10045 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00002 -0.00002 -2.85306 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00001 -0.00001 2.89831 D51 2.32127 -0.00000 0.00000 -0.00002 -0.00002 2.32126 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00002 0.00002 0.03130 D54 3.04262 0.00000 0.00000 0.00002 0.00002 3.04263 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19205 0.00000 0.00000 0.00002 0.00002 1.19207 D58 -2.07980 0.00000 0.00000 0.00002 0.00002 -2.07978 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48089 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00004 0.00004 -0.09136 D76 3.02310 0.00000 0.00000 0.00004 0.00004 3.02315 D77 1.24751 0.00000 0.00000 0.00004 0.00004 1.24755 D78 -1.92117 0.00000 0.00000 0.00004 0.00004 -1.92113 D79 -2.68797 0.00000 0.00000 0.00004 0.00004 -2.68794 D80 0.42654 0.00000 0.00000 0.00004 0.00004 0.42657 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D86 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D87 -0.00057 0.00000 0.00000 0.00000 0.00000 -0.00056 D88 3.14101 0.00000 0.00000 0.00001 0.00001 3.14102 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D104 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.962866D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732521 5.276402 7.318786 2 9 0 -1.124407 7.878792 3.771894 3 9 0 3.833971 9.718381 3.960063 4 8 0 3.139066 5.677509 4.877562 5 1 0 3.376382 5.429719 3.957949 6 7 0 5.319120 7.406058 0.969629 7 7 0 4.495442 6.001707 2.519228 8 7 0 4.997215 7.112976 3.110212 9 7 0 2.016875 7.547566 8.471757 10 7 0 -0.447832 9.374007 15.437864 11 6 0 4.708817 6.227702 1.237321 12 6 0 5.478509 7.936180 2.169365 13 6 0 4.933981 7.260205 4.555007 14 6 0 3.530293 6.987430 5.059156 15 6 0 2.380768 8.044584 4.920350 16 6 0 1.044471 7.520428 4.566238 17 6 0 0.090696 8.348091 4.105544 18 6 0 0.283358 9.778643 4.194250 19 6 0 1.558855 10.217548 4.182787 20 6 0 2.589589 9.395966 4.384108 21 6 0 3.039377 7.615289 6.291266 22 6 0 2.290251 6.928019 7.363114 23 6 0 1.089621 5.482262 8.895319 24 6 0 1.333029 6.743707 9.357242 25 6 0 0.942560 7.293519 10.668591 26 6 0 0.247021 6.522262 11.606571 27 6 0 -0.112707 7.051915 12.832786 28 6 0 0.221242 8.374082 13.142902 29 6 0 0.915815 9.154815 12.215046 30 6 0 1.270416 8.614411 10.990935 31 6 0 -0.149048 8.927393 14.412623 32 1 0 4.414156 5.518400 0.477231 33 1 0 5.925188 8.892165 2.398994 34 1 0 0.837592 6.466805 4.694226 35 1 0 -0.579272 10.398860 4.431658 36 1 0 3.646403 8.420439 6.691206 37 1 0 0.579893 4.667463 9.386920 38 1 0 -0.019587 5.495911 11.383347 39 1 0 -0.651317 6.446349 13.552251 40 1 0 1.174467 10.179474 12.455680 41 1 0 1.808367 9.212795 10.266788 42 1 0 5.278519 8.256909 4.810744 43 1 0 5.595325 6.522859 5.016490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245466 0.000000 3 F 5.952167 5.291975 0.000000 4 O 2.845844 4.923956 4.201588 0.000000 5 H 3.744464 5.127346 4.313005 0.981533 0.000000 6 N 7.596771 7.042386 4.061428 4.797131 4.075562 7 N 5.585299 6.056016 4.040695 2.739818 1.910336 8 N 5.634121 6.204719 2.977166 2.938845 2.485782 9 N 2.562886 5.662691 5.326317 4.204124 5.167978 10 N 9.352204 11.780844 12.255299 11.749464 12.726762 11 C 6.837216 6.570894 4.512595 4.002273 3.132726 12 C 6.900969 6.794842 3.014522 4.231893 3.728313 13 C 4.671541 6.140030 2.758008 2.414682 2.476544 14 C 3.356416 4.910987 2.959445 1.379105 1.913847 15 C 3.719617 3.692247 2.415688 2.485939 2.958882 16 C 3.617401 2.337399 3.602743 2.807241 3.190438 17 C 4.738754 1.344633 3.988855 4.125600 4.397092 18 C 5.668595 2.402003 3.558838 5.043935 5.341889 19 C 5.854877 3.583086 2.339857 4.857133 5.126136 20 C 5.130079 4.058372 1.353608 3.791088 4.065928 21 C 2.869506 4.873784 3.238654 2.400727 3.214756 22 C 1.743808 5.045862 4.663684 2.908991 3.875530 23 C 1.714979 6.074106 7.059243 4.514500 5.441476 24 C 2.543203 6.206733 6.650785 4.946320 5.920661 25 C 3.989235 7.223526 7.697050 6.400949 7.377666 26 C 4.705738 8.068652 9.030530 7.372726 8.335944 27 C 6.079597 9.154618 10.070329 8.703367 9.673055 28 C 6.767563 9.480078 9.959090 9.170662 10.148278 29 C 6.299401 8.779383 8.773710 8.418621 9.386713 30 C 4.984027 7.641392 7.564637 7.034954 8.002515 31 C 8.197107 10.736667 11.213658 10.596737 11.574221 32 H 7.352319 6.863084 5.486945 4.584112 3.633213 33 H 7.406521 7.253176 2.737290 4.923392 4.573323 34 H 3.017660 2.587247 4.482191 2.439955 2.839561 35 H 6.318186 2.661428 4.490231 6.026278 6.368985 36 H 3.733867 5.619287 3.029683 3.327215 4.060543 37 H 2.444696 6.689230 8.096393 5.282411 6.154276 38 H 4.431560 8.051893 9.369329 7.234315 8.165386 39 H 6.775511 9.896015 11.083054 9.497808 10.454977 40 H 7.123147 9.272870 8.914095 9.030793 9.980984 41 H 4.918501 7.250129 6.643303 6.581243 7.521422 42 H 5.267618 6.497664 2.224023 3.351869 3.512604 43 H 4.666420 6.967235 3.798653 2.601371 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630654 6.149590 0.000000 10 N 15.699056 14.237258 13.664984 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200977 14.602805 13 C 3.608953 2.433214 1.453653 4.892137 12.323499 14 C 4.483233 2.890398 2.442540 3.774921 11.368324 15 C 4.964859 3.796128 3.315160 3.604433 10.972075 16 C 5.587603 4.290218 4.232046 4.024846 11.129015 17 C 6.169101 5.236765 5.156561 4.838886 11.391400 18 C 6.433214 5.900221 5.522804 5.126387 11.274627 19 C 5.689328 5.400398 4.755113 5.072854 11.463643 20 C 4.802993 4.316370 3.554085 4.522549 11.463504 21 C 5.793170 4.353394 3.768892 2.409282 9.945550 22 C 7.090784 5.402236 5.044703 1.299100 8.870261 23 C 9.187286 7.247343 7.169099 2.303191 7.766230 24 C 9.310193 7.570328 7.251759 1.377650 6.860313 25 C 10.641279 8.983534 8.579156 2.458613 5.385868 26 C 11.817437 10.044892 9.751994 3.743086 4.826393 27 C 13.052381 11.344930 10.983782 4.878459 3.505831 28 C 13.233064 11.694417 11.182806 5.072181 2.591208 29 C 12.202731 10.805772 10.184544 4.219929 3.506299 30 C 10.875601 9.433814 8.845854 2.835775 4.827477 31 C 14.592101 13.098999 12.550722 6.472174 1.157520 32 H 2.150504 2.099986 3.132925 8.589348 16.196455 33 H 2.149166 3.226976 2.128962 7.345836 14.521008 34 H 5.902450 4.280982 4.497677 4.102254 11.204012 35 H 7.465490 6.981767 6.606093 5.585003 11.054599 36 H 6.046767 4.896583 4.044461 2.566638 9.704436 37 H 10.040467 8.017290 8.055453 3.346257 7.734448 38 H 11.857318 9.960619 9.809586 4.102905 5.626911 39 H 13.960285 12.182547 11.890605 5.843231 3.488283 40 H 12.521955 11.278994 10.552468 4.848530 3.489133 41 H 10.100834 8.806597 8.111385 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954240 12.123311 43 H 4.151315 2.778068 2.083236 5.078799 12.379572 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538649 0.000000 14 C 4.070937 3.612002 1.516216 0.000000 15 C 4.720760 4.144354 2.695853 1.567880 0.000000 16 C 5.116665 5.057524 3.898221 2.589665 1.478454 17 C 5.835219 5.739946 4.984267 3.819895 2.449582 18 C 6.398226 5.872344 5.301034 4.368239 2.816613 19 C 5.875108 4.962076 4.502877 3.884360 2.437481 20 C 4.942802 3.921979 3.175981 2.672388 1.468807 21 C 5.500435 4.800250 2.594263 1.467412 1.580339 22 C 6.623084 6.177087 3.871061 2.617146 2.687379 23 C 8.502893 8.397768 6.064527 4.789421 4.902340 24 C 8.808821 8.382874 6.024540 4.833313 4.740892 25 C 10.211244 9.655293 7.301264 6.185129 5.972840 26 C 11.292286 10.882485 8.499217 7.339271 7.181635 27 C 12.584960 12.072786 9.697116 8.585157 8.355205 28 C 12.903027 12.175759 9.859136 8.844182 8.507789 29 C 11.977700 11.100403 8.855021 7.920847 7.522718 30 C 10.613763 9.797354 7.528396 6.552871 6.197547 31 C 14.299502 13.511079 11.215582 10.236618 9.863193 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879961 4.054627 4.431540 34 H 5.195551 5.483803 4.174837 2.766742 2.218538 35 H 7.454276 6.919500 6.345260 5.377744 3.813564 36 H 5.973414 4.902873 2.750880 2.174990 2.208852 37 H 9.268135 9.315259 7.001984 5.728582 5.882036 38 H 11.217628 11.003701 8.618399 7.404166 7.350359 39 H 13.432660 13.014010 10.621126 9.482157 9.287498 40 H 12.408050 11.373892 9.223704 8.393309 7.924274 41 H 9.942568 8.981533 6.797536 5.919181 5.502432 42 H 4.148686 2.668285 1.085139 2.174759 2.907586 43 H 3.892960 3.180761 1.092713 2.117075 3.557846 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436843 2.723987 2.345461 1.333394 0.000000 21 C 2.639010 3.742873 4.083285 3.661883 2.647710 22 C 3.118563 4.179284 4.711197 4.633619 3.880057 23 C 4.785092 5.670342 6.419424 6.697095 6.157760 24 C 4.862128 5.630078 6.080225 6.236471 5.774555 25 C 6.107421 6.701596 6.966167 7.141108 6.828449 26 C 7.155316 7.721625 8.096161 8.395750 8.118483 27 C 8.360286 8.825316 9.067315 9.361508 9.174809 28 C 8.658267 9.038338 9.058422 9.245065 9.130705 29 C 7.822534 8.191194 8.069840 8.127736 8.011446 30 C 6.521088 6.990800 6.965963 7.000295 6.782419 31 C 10.017752 10.326130 10.262882 10.451363 10.406287 32 H 5.664174 6.313803 7.002100 6.630677 5.798987 33 H 5.513620 6.103247 5.986571 4.899329 3.914169 34 H 1.081342 2.107994 3.394912 3.853553 3.427193 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477867 4.397036 4.403360 3.725537 2.718678 37 H 5.620874 6.455949 7.292182 7.671038 7.171175 38 H 7.190541 7.817514 8.373571 8.754052 8.426600 39 H 9.207485 9.664755 9.977474 10.338940 10.161622 40 H 8.326508 8.617036 8.319012 8.281906 8.232055 41 H 5.995325 6.454381 6.286617 6.171455 5.937152 42 H 4.304573 5.236328 5.258077 4.251393 2.951240 43 H 4.680614 5.870454 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424743 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864274 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794661 29 C 6.478490 5.512616 4.953629 3.762254 2.420054 30 C 5.119996 4.128567 3.772884 2.484433 1.398625 31 C 8.822931 7.722905 6.621471 5.702799 4.228348 32 H 6.331663 7.342573 9.050858 9.478888 10.911775 33 H 5.010798 6.458569 8.787058 8.609356 9.786138 34 H 2.952526 3.073418 4.322270 4.697430 6.032206 35 H 4.929608 5.373484 6.847073 6.424829 7.131511 36 H 1.084757 2.125540 4.475280 3.907797 4.939667 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932023 6.144198 5.894674 4.629250 3.402383 41 H 4.457823 3.726088 4.039109 2.673877 2.143523 42 H 2.759959 4.148527 6.475282 6.207038 7.351397 43 H 3.057994 4.073611 6.035688 6.087534 7.361276 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716915 2.452473 1.433688 2.452549 3.717632 32 H 11.926229 13.247787 13.643850 12.776470 11.402033 33 H 11.074181 12.194536 12.175178 11.023506 9.775761 34 H 6.937748 8.214716 8.683185 7.987130 6.666940 35 H 8.196959 9.055312 8.979216 8.022722 7.044836 36 H 6.270541 7.329582 7.304674 6.205500 4.916362 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631815 9.740147 9.747544 8.640782 7.374785 43 H 8.487256 9.693090 9.916973 8.980212 7.666383 31 32 33 34 35 31 C 0.000000 32 H 15.054541 0.000000 33 H 13.461979 4.166375 0.000000 34 H 10.073489 5.610199 6.085565 0.000000 35 H 10.098019 8.024382 6.979245 4.187780 0.000000 36 H 8.618743 6.901069 4.882465 3.961569 5.184210 37 H 6.628428 9.736951 9.759682 5.032436 7.664672 38 H 4.579120 11.772933 11.295729 6.813349 8.525148 39 H 2.673591 14.052624 13.176782 8.982309 9.940461 40 H 2.673766 13.255355 11.196582 8.610317 8.216366 41 H 4.593569 10.783047 8.885561 6.287790 6.415319 42 H 11.050073 5.198643 2.576484 4.789560 6.248630 43 H 11.272396 4.796767 3.545942 4.768965 7.313759 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243084 0.000000 39 H 8.333149 4.693645 2.450829 0.000000 40 H 6.514126 6.336646 4.950902 4.297927 0.000000 41 H 4.097681 4.789923 4.289913 4.949499 2.475389 42 H 2.495332 7.476804 8.882125 10.717044 8.887325 43 H 3.194335 6.906353 8.550949 10.577599 9.394486 41 42 43 41 H 0.000000 42 H 6.536366 0.000000 43 H 7.010166 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201988 0.0637642 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3997582790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000039 -0.000020 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1949. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1949. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3307 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000947 0.000000257 -0.000000574 2 9 0.000000965 0.000002053 -0.000000423 3 9 0.000001276 -0.000000144 0.000000752 4 8 -0.000000562 -0.000000067 0.000000045 5 1 -0.000000393 0.000000138 -0.000000325 6 7 0.000000755 -0.000000399 0.000000866 7 7 0.000000097 -0.000000300 0.000000018 8 7 0.000000484 -0.000000453 0.000000631 9 7 -0.000000216 -0.000000181 -0.000000017 10 7 -0.000000708 -0.000000373 0.000000452 11 6 0.000000468 0.000000307 -0.000000217 12 6 0.000000847 -0.000000224 0.000000195 13 6 0.000000284 -0.000000708 0.000000388 14 6 0.000000438 -0.000000045 0.000000094 15 6 0.000000410 0.000000263 0.000000365 16 6 0.000000368 0.000000762 -0.000000241 17 6 0.000000200 0.000001659 -0.000000352 18 6 0.000001220 0.000001132 0.000000104 19 6 0.000001557 0.000000535 0.000000474 20 6 0.000001267 0.000000529 0.000000332 21 6 0.000000070 -0.000000269 0.000000034 22 6 -0.000000455 -0.000000177 -0.000000181 23 6 -0.000001352 -0.000000050 -0.000000476 24 6 -0.000000692 -0.000000179 -0.000000345 25 6 -0.000000760 -0.000000289 -0.000000293 26 6 -0.000001304 -0.000000144 -0.000000342 27 6 -0.000001141 -0.000000258 -0.000000562 28 6 -0.000000620 -0.000000288 -0.000000088 29 6 -0.000000246 -0.000000653 0.000000072 30 6 -0.000000186 -0.000000142 0.000000154 31 6 -0.000000560 -0.000000745 -0.000000808 32 1 0.000000197 0.000000264 0.000000031 33 1 0.000001287 -0.000000661 0.000000854 34 1 -0.000000128 0.000000828 -0.000000360 35 1 0.000001552 0.000001533 0.000000005 36 1 0.000000396 -0.000000587 0.000000354 37 1 -0.000001532 0.000000188 -0.000000778 38 1 -0.000001550 0.000000046 -0.000000757 39 1 -0.000001514 -0.000000128 -0.000000672 40 1 0.000000198 -0.000000640 0.000000338 41 1 0.000000115 -0.000000523 0.000000274 42 1 0.000000634 -0.000000860 0.000000623 43 1 -0.000000218 -0.000001010 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002053 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000094 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.73D-11 DEPred=-2.96D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.32032833D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33936 0.66064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05062 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96286 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55363 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 -0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08076 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14652 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00785 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00000 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00000 -0.00000 -3.02767 D22 1.18541 -0.00000 -0.00001 0.00000 -0.00000 1.18541 D23 2.25192 -0.00000 -0.00001 0.00001 -0.00001 2.25191 D24 0.09529 -0.00000 -0.00001 0.00001 -0.00001 0.09528 D25 -1.97482 -0.00000 -0.00001 0.00001 -0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35013 -0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00001 0.00000 -0.00000 -0.03821 D40 -2.56370 -0.00000 -0.00000 0.00000 -0.00000 -2.56370 D41 2.45042 -0.00000 -0.00001 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10045 0.00000 0.00001 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00001 -0.00000 0.00000 -2.36163 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85306 0.00000 0.00001 -0.00000 0.00001 -2.85305 D48 0.30298 0.00000 0.00001 -0.00000 0.00001 0.30298 D49 -0.25773 0.00000 0.00001 -0.00000 0.00000 -0.25773 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32126 0.00000 0.00001 -0.00000 0.00001 2.32127 D52 -0.80589 0.00000 0.00001 -0.00000 0.00001 -0.80589 D53 0.03130 -0.00000 -0.00001 0.00000 -0.00001 0.03129 D54 3.04263 -0.00000 -0.00001 0.00000 -0.00001 3.04262 D55 -2.52023 -0.00000 -0.00001 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00001 0.00000 -0.00000 0.49110 D57 1.19207 -0.00000 -0.00001 0.00000 -0.00001 1.19206 D58 -2.07978 -0.00000 -0.00001 0.00000 -0.00001 -2.07979 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00000 0.00000 -0.00000 -2.56659 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20396 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00000 -0.00000 0.00000 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09136 -0.00000 -0.00003 0.00001 -0.00002 -0.09138 D76 3.02315 -0.00000 -0.00003 0.00001 -0.00002 3.02313 D77 1.24755 -0.00000 -0.00003 0.00001 -0.00001 1.24753 D78 -1.92113 -0.00000 -0.00003 0.00001 -0.00001 -1.92114 D79 -2.68794 -0.00000 -0.00002 0.00001 -0.00001 -2.68795 D80 0.42657 -0.00000 -0.00002 0.00001 -0.00001 0.42656 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13559 0.00000 0.00001 -0.00000 0.00000 -3.13559 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14148 0.00000 -0.00000 -0.00002 -0.00002 -3.14151 D86 0.00010 -0.00000 -0.00000 -0.00002 -0.00003 0.00008 D87 -0.00056 -0.00000 -0.00000 -0.00002 -0.00003 -0.00059 D88 3.14102 -0.00000 -0.00001 -0.00002 -0.00003 3.14099 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.102642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732499 5.276413 7.318781 2 9 0 -1.124403 7.878763 3.771845 3 9 0 3.833961 9.718387 3.960068 4 8 0 3.139068 5.677514 4.877570 5 1 0 3.376391 5.429721 3.957959 6 7 0 5.319130 7.406061 0.969641 7 7 0 4.495459 6.001708 2.519241 8 7 0 4.997220 7.112983 3.110224 9 7 0 2.016863 7.547573 8.471757 10 7 0 -0.447785 9.373990 15.437890 11 6 0 4.708835 6.227701 1.237335 12 6 0 5.478510 7.936188 2.169376 13 6 0 4.933977 7.260217 4.555018 14 6 0 3.530288 6.987438 5.059160 15 6 0 2.380756 8.044585 4.920343 16 6 0 1.044466 7.520418 4.566219 17 6 0 0.090692 8.348072 4.105507 18 6 0 0.283343 9.778625 4.194205 19 6 0 1.558838 10.217539 4.182756 20 6 0 2.589574 9.395965 4.384097 21 6 0 3.039360 7.615299 6.291263 22 6 0 2.290234 6.928029 7.363111 23 6 0 1.089604 5.482270 8.895316 24 6 0 1.333017 6.743713 9.357242 25 6 0 0.942557 7.293522 10.668595 26 6 0 0.246993 6.522274 11.606563 27 6 0 -0.112722 7.051921 12.832784 28 6 0 0.221264 8.374076 13.142917 29 6 0 0.915860 9.154800 12.215072 30 6 0 1.270449 8.614401 10.990956 31 6 0 -0.149013 8.927381 14.412645 32 1 0 4.414184 5.518393 0.477246 33 1 0 5.925181 8.892178 2.399003 34 1 0 0.837592 6.466794 4.694214 35 1 0 -0.579295 10.398838 4.431595 36 1 0 3.646379 8.420454 6.691203 37 1 0 0.579877 4.667471 9.386918 38 1 0 -0.019645 5.495933 11.383326 39 1 0 -0.651351 6.446363 13.552241 40 1 0 1.174541 10.179449 12.455720 41 1 0 1.808419 9.212779 10.266817 42 1 0 5.278510 8.256923 4.810754 43 1 0 5.595322 6.522875 5.016508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245461 0.000000 3 F 5.952161 5.291977 0.000000 4 O 2.845845 4.923953 4.201588 0.000000 5 H 3.744464 5.127338 4.313007 0.981533 0.000000 6 N 7.596769 7.042365 4.061432 4.797129 4.075561 7 N 5.585300 6.056005 4.040701 2.739819 1.910337 8 N 5.634123 6.204710 2.977169 2.938845 2.485782 9 N 2.562885 5.662721 5.326313 4.204123 5.167977 10 N 9.352204 11.780922 12.255299 11.749461 12.726760 11 C 6.837216 6.570877 4.512602 4.002273 3.132727 12 C 6.900969 6.794826 3.014524 4.231892 3.728312 13 C 4.671544 6.140027 2.758006 2.414682 2.476544 14 C 3.356417 4.910986 2.959443 1.379105 1.913847 15 C 3.719612 3.692246 2.415687 2.485939 2.958882 16 C 3.617394 2.337399 3.602745 2.807239 3.190434 17 C 4.738750 1.344633 3.988856 4.125598 4.397085 18 C 5.668592 2.402003 3.558839 5.043934 5.341884 19 C 5.854873 3.583086 2.339857 4.857132 5.126133 20 C 5.130074 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873787 3.238648 2.400726 3.214755 22 C 1.743808 5.045873 4.663678 2.908990 3.875529 23 C 1.714979 6.074122 7.059239 4.514500 5.441475 24 C 2.543203 6.206763 6.650781 4.946319 5.920660 25 C 3.989234 7.223572 7.697046 6.400947 7.377665 26 C 4.705738 8.068680 9.030524 7.372725 8.335944 27 C 6.079597 9.154659 10.070324 8.703365 9.673054 28 C 6.767562 9.480144 9.959089 9.170659 10.148276 29 C 6.299401 8.779466 8.773712 8.418617 9.386711 30 C 4.984027 7.641468 7.564638 7.034951 8.002514 31 C 8.197106 10.736741 11.213658 10.596734 11.574219 32 H 7.352318 6.863065 5.486953 4.584112 3.633213 33 H 7.406521 7.253160 2.737288 4.923391 4.573322 34 H 3.017651 2.587246 4.482193 2.439954 2.839559 35 H 6.318185 2.661427 4.490231 6.026277 6.368980 36 H 3.733869 5.619292 3.029673 3.327214 4.060542 37 H 2.444696 6.689246 8.096389 5.282411 6.154276 38 H 4.431560 8.051895 9.369320 7.234315 8.165386 39 H 6.775511 9.896044 11.083048 9.497807 10.454976 40 H 7.123147 9.272970 8.914100 9.030789 9.980982 41 H 4.918501 7.250221 6.643308 6.581239 7.521419 42 H 5.267621 6.497664 2.224020 3.351869 3.512604 43 H 4.666426 6.967232 3.798651 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630654 6.149588 0.000000 10 N 15.699054 14.237255 13.664977 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200974 14.602799 13 C 3.608953 2.433214 1.453653 4.892133 12.323486 14 C 4.483232 2.890399 2.442540 3.774920 11.368322 15 C 4.964856 3.796130 3.315161 3.604439 10.972091 16 C 5.587593 4.290216 4.232043 4.024862 11.129051 17 C 6.169084 5.236758 5.156554 4.838912 11.391461 18 C 6.433197 5.900214 5.522798 5.126415 11.274695 19 C 5.689316 5.400395 4.755110 5.072873 11.463689 20 C 4.802988 4.316372 3.554085 4.522556 11.463524 21 C 5.793168 4.353395 3.768892 2.409281 9.945550 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187284 7.247344 7.169099 2.303191 7.766230 24 C 9.310191 7.570328 7.251757 1.377650 6.860313 25 C 10.641277 8.983533 8.579153 2.458613 5.385868 26 C 11.817435 10.044893 9.751993 3.743086 4.826393 27 C 13.052378 11.344930 10.983779 4.878459 3.505831 28 C 13.233062 11.694415 11.182801 5.072181 2.591208 29 C 12.202729 10.805769 10.184536 4.219929 3.506299 30 C 10.875599 9.433811 8.845847 2.835775 4.827477 31 C 14.592098 13.098997 12.550716 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589349 16.196458 33 H 2.149166 3.226977 2.128962 7.345832 14.520999 34 H 5.902444 4.280982 4.497676 4.102266 11.204042 35 H 7.465470 6.981760 6.606086 5.585038 11.054689 36 H 6.046765 4.896584 4.044461 2.566634 9.704429 37 H 10.040465 8.017291 8.055454 3.346257 7.734448 38 H 11.857316 9.960621 9.809587 4.102905 5.626911 39 H 13.960282 12.182547 11.890604 5.843231 3.488283 40 H 12.521953 11.278990 10.552458 4.848530 3.489133 41 H 10.100831 8.806593 8.111375 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954237 12.123297 43 H 4.151316 2.778066 2.083236 5.078791 12.379548 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.612001 1.516216 0.000000 15 C 4.720759 4.144351 2.695855 1.567882 0.000000 16 C 5.116658 5.057516 3.898221 2.589665 1.478453 17 C 5.835206 5.739933 4.984265 3.819895 2.449582 18 C 6.398213 5.872330 5.301034 4.368240 2.816614 19 C 5.875100 4.962065 4.502877 3.884360 2.437482 20 C 4.942801 3.921975 3.175982 2.672388 1.468807 21 C 5.500434 4.800248 2.594264 1.467412 1.580338 22 C 6.623083 6.177085 3.871061 2.617146 2.687380 23 C 8.502893 8.397767 6.064527 4.789422 4.902340 24 C 8.808820 8.382871 6.024537 4.833313 4.740897 25 C 10.211244 9.655290 7.301258 6.185128 5.972849 26 C 11.292286 10.882483 8.499216 7.339270 7.181638 27 C 12.584959 12.072782 9.697111 8.585156 8.355210 28 C 12.903027 12.175754 9.859125 8.844180 8.507802 29 C 11.977700 11.100397 8.855006 7.920844 7.522737 30 C 10.613763 9.797348 7.528382 6.552868 6.197565 31 C 14.299502 13.511073 11.215570 10.236616 9.863207 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054625 4.431536 34 H 5.195547 5.483799 4.174837 2.766743 2.218538 35 H 7.454261 6.919485 6.345261 5.377746 3.813565 36 H 5.973413 4.902871 2.750881 2.174989 2.208852 37 H 9.268135 9.315258 7.001984 5.728583 5.882037 38 H 11.217627 11.003701 8.618402 7.404167 7.350354 39 H 13.432659 13.014008 10.621124 9.482157 9.287500 40 H 12.408050 11.373884 9.223685 8.393305 7.924299 41 H 9.942568 8.981525 6.797518 5.919177 5.502457 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892960 3.180764 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639011 3.742877 4.083290 3.661886 2.647709 22 C 3.118568 4.179294 4.711208 4.633626 3.880057 23 C 4.785098 5.670354 6.419436 6.697102 6.157761 24 C 4.862143 5.630103 6.080251 6.236487 5.774561 25 C 6.107443 6.701633 6.966206 7.141134 6.828459 26 C 7.155326 7.721646 8.096184 8.395763 8.118486 27 C 8.360303 8.825347 9.067349 9.361530 9.174817 28 C 8.658298 9.038391 9.058480 9.245104 9.130722 29 C 7.822576 8.191261 8.069916 8.127788 8.011470 30 C 6.521128 6.990863 6.966033 7.000343 6.782442 31 C 10.017786 10.326187 10.262946 10.451406 10.406306 32 H 5.664168 6.313789 7.002085 6.630669 5.798986 33 H 5.513613 6.103233 5.986557 4.899317 3.914162 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477868 4.397041 4.403366 3.725541 2.718676 37 H 5.620879 6.455961 7.292194 7.671045 7.171176 38 H 7.190537 7.817514 8.373572 8.754050 8.426594 39 H 9.207496 9.664777 9.977498 10.338954 10.161625 40 H 8.326559 8.617118 8.319105 8.281973 8.232087 41 H 5.995375 6.454459 6.286704 6.171518 5.937184 42 H 4.304575 5.236328 5.258080 4.251396 2.951242 43 H 4.680613 5.870452 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864274 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762254 2.420054 30 C 5.119996 4.128567 3.772884 2.484433 1.398625 31 C 8.822931 7.722905 6.621471 5.702798 4.228348 32 H 6.331662 7.342572 9.050858 9.478888 10.911776 33 H 5.010795 6.458567 8.787056 8.609353 9.786133 34 H 2.952527 3.073421 4.322274 4.697442 6.032224 35 H 4.929616 5.373500 6.847092 6.424864 7.131563 36 H 1.084757 2.125540 4.475280 3.907795 4.939663 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148528 6.475282 6.207034 7.351390 43 H 3.057995 4.073610 6.035686 6.087527 7.361264 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926229 13.247788 13.643852 12.776473 11.402036 33 H 11.074178 12.194531 12.175171 11.023497 9.775752 34 H 6.937756 8.214730 8.683211 7.987165 6.666974 35 H 8.196992 9.055358 8.979292 8.022820 7.044926 36 H 6.270540 7.329579 7.304667 6.205491 4.916353 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631813 9.740142 9.747533 8.640765 7.374770 43 H 8.487252 9.693081 9.916953 8.980185 7.666357 31 32 33 34 35 31 C 0.000000 32 H 15.054543 0.000000 33 H 13.461970 4.166375 0.000000 34 H 10.073518 5.610195 6.085560 0.000000 35 H 10.098103 8.024365 6.979230 4.187780 0.000000 36 H 8.618737 6.901068 4.882463 3.961569 5.184221 37 H 6.628427 9.736951 9.759681 5.032440 7.664690 38 H 4.579120 11.772931 11.295729 6.813343 8.525154 39 H 2.673591 14.052625 13.176779 8.982317 9.940495 40 H 2.673766 13.255359 11.196571 8.610361 8.216486 41 H 4.593569 10.783050 8.885550 6.287832 6.415429 42 H 11.050060 5.198643 2.576485 4.789561 6.248635 43 H 11.272374 4.796766 3.545946 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243083 0.000000 39 H 8.333148 4.693644 2.450829 0.000000 40 H 6.514115 6.336645 4.950902 4.297927 0.000000 41 H 4.097668 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476804 8.882129 10.717042 8.887304 43 H 3.194337 6.906352 8.550955 10.577595 9.394451 41 42 43 41 H 0.000000 42 H 6.536346 0.000000 43 H 7.010132 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201979 0.0637641 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3991047061 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000004 -0.000006 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2313 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2276 1597. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001012 0.000000069 -0.000000495 2 9 0.000000681 0.000001941 -0.000000460 3 9 0.000001165 -0.000000184 0.000000748 4 8 -0.000000456 -0.000000020 -0.000000184 5 1 -0.000000422 0.000000084 -0.000000204 6 7 0.000000920 -0.000000089 0.000000313 7 7 0.000000188 0.000000144 0.000000115 8 7 0.000000413 -0.000000577 0.000000192 9 7 -0.000000295 -0.000000188 0.000000069 10 7 -0.000000711 -0.000000470 0.000000117 11 6 0.000000248 -0.000000139 0.000000254 12 6 0.000000824 -0.000000423 0.000000939 13 6 0.000000224 -0.000000688 0.000000254 14 6 0.000000155 -0.000000084 0.000000087 15 6 0.000000573 0.000000330 0.000000071 16 6 0.000000344 0.000000877 -0.000000202 17 6 0.000000590 0.000001386 -0.000000205 18 6 0.000001406 0.000001326 0.000000097 19 6 0.000001655 0.000000529 0.000000493 20 6 0.000001129 0.000000494 0.000000279 21 6 0.000000148 -0.000000231 0.000000076 22 6 -0.000000374 -0.000000181 -0.000000079 23 6 -0.000001197 0.000000066 -0.000000551 24 6 -0.000000705 -0.000000180 -0.000000370 25 6 -0.000000713 -0.000000235 -0.000000286 26 6 -0.000001194 -0.000000143 -0.000000432 27 6 -0.000001096 -0.000000045 -0.000000399 28 6 -0.000000721 -0.000000321 -0.000000006 29 6 -0.000000356 -0.000000598 0.000000210 30 6 -0.000000252 -0.000000326 0.000000073 31 6 -0.000000507 -0.000000714 -0.000000629 32 1 0.000000186 0.000000300 -0.000000077 33 1 0.000001277 -0.000000655 0.000000814 34 1 -0.000000115 0.000000878 -0.000000416 35 1 0.000001486 0.000001583 0.000000107 36 1 0.000000370 -0.000000551 0.000000405 37 1 -0.000001551 0.000000190 -0.000000814 38 1 -0.000001510 0.000000001 -0.000000737 39 1 -0.000001470 -0.000000140 -0.000000683 40 1 0.000000125 -0.000000649 0.000000288 41 1 0.000000090 -0.000000484 0.000000226 42 1 0.000000613 -0.000000872 0.000000638 43 1 -0.000000155 -0.000001010 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001941 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 0.000000354 RMS 0.000000070 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= -4.87D-11 DEPred=-3.10D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.49790755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22893 0.77107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10822 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00001 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00001 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00001 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00001 0.01007 D20 -0.87104 0.00000 0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 0.00000 0.00000 -0.00002 -0.00001 2.25190 D24 0.09528 -0.00000 0.00001 -0.00002 -0.00001 0.09526 D25 -1.97483 -0.00000 0.00001 -0.00002 -0.00001 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12541 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00001 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56370 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00001 0.00001 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 -0.00000 0.00001 0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 -0.00000 -0.00001 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 -0.00001 0.00001 0.00001 0.30299 D49 -0.25773 -0.00000 -0.00000 0.00001 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00001 0.00000 2.89831 D51 2.32127 -0.00000 -0.00001 0.00001 0.00001 2.32127 D52 -0.80589 -0.00000 -0.00001 0.00001 0.00001 -0.80588 D53 0.03129 0.00000 0.00001 -0.00002 -0.00001 0.03128 D54 3.04262 0.00000 0.00001 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 0.00000 0.00000 -0.00001 -0.00000 0.49109 D57 1.19206 0.00000 0.00001 -0.00002 -0.00001 1.19205 D58 -2.07979 0.00000 0.00001 -0.00002 -0.00001 -2.07980 D59 -0.21469 0.00000 0.00000 -0.00001 -0.00000 -0.21470 D60 -2.56659 0.00000 0.00000 -0.00001 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92304 0.00000 0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76663 0.00000 -0.00000 0.00001 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09138 0.00000 0.00001 -0.00004 -0.00002 -0.09140 D76 3.02313 0.00000 0.00001 -0.00004 -0.00003 3.02311 D77 1.24753 0.00000 0.00001 -0.00003 -0.00002 1.24751 D78 -1.92114 0.00000 0.00001 -0.00003 -0.00002 -1.92116 D79 -2.68795 0.00000 0.00001 -0.00003 -0.00002 -2.68797 D80 0.42656 0.00000 0.00001 -0.00003 -0.00002 0.42654 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13559 -0.00000 -0.00000 0.00001 0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14151 0.00000 0.00002 0.00001 0.00003 -3.14148 D86 0.00008 0.00000 0.00002 0.00001 0.00003 0.00011 D87 -0.00059 0.00000 0.00002 0.00001 0.00003 -0.00056 D88 3.14099 0.00000 0.00002 0.00001 0.00003 3.14102 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14146 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D104 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.296219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732449 5.276431 7.318765 2 9 0 -1.124394 7.878760 3.771779 3 9 0 3.833967 9.718391 3.960084 4 8 0 3.139059 5.677518 4.877575 5 1 0 3.376390 5.429722 3.957967 6 7 0 5.319144 7.406057 0.969659 7 7 0 4.495476 6.001700 2.519258 8 7 0 4.997227 7.112980 3.110241 9 7 0 2.016847 7.547578 8.471757 10 7 0 -0.447727 9.373968 15.437924 11 6 0 4.708856 6.227693 1.237352 12 6 0 5.478515 7.936187 2.169393 13 6 0 4.933972 7.260218 4.555034 14 6 0 3.530278 6.987443 5.059165 15 6 0 2.380746 8.044589 4.920333 16 6 0 1.044462 7.520420 4.566192 17 6 0 0.090696 8.348072 4.105459 18 6 0 0.283344 9.778625 4.194152 19 6 0 1.558838 10.217541 4.182724 20 6 0 2.589572 9.395969 4.384087 21 6 0 3.039337 7.615307 6.291261 22 6 0 2.290206 6.928039 7.363106 23 6 0 1.089562 5.482285 8.895305 24 6 0 1.332996 6.743720 9.357240 25 6 0 0.942552 7.293523 10.668600 26 6 0 0.247017 6.522265 11.606581 27 6 0 -0.112683 7.051906 12.832808 28 6 0 0.221290 8.374065 13.142936 29 6 0 0.915858 9.154800 12.215079 30 6 0 1.270432 8.614407 10.990955 31 6 0 -0.148970 8.927364 14.412671 32 1 0 4.414213 5.518382 0.477264 33 1 0 5.925179 8.892180 2.399020 34 1 0 0.837585 6.466798 4.694190 35 1 0 -0.579299 10.398839 4.431521 36 1 0 3.646352 8.420463 6.691204 37 1 0 0.579826 4.667488 9.386902 38 1 0 -0.019608 5.495919 11.383350 39 1 0 -0.651289 6.446339 13.552276 40 1 0 1.174530 10.179452 12.455722 41 1 0 1.808381 9.212792 10.266807 42 1 0 5.278506 8.256923 4.810771 43 1 0 5.595310 6.522875 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245453 0.000000 3 F 5.952154 5.291979 0.000000 4 O 2.845845 4.923949 4.201588 0.000000 5 H 3.744463 5.127330 4.313011 0.981533 0.000000 6 N 7.596765 7.042336 4.061438 4.797127 4.075558 7 N 5.585303 6.055997 4.040713 2.739821 1.910339 8 N 5.634125 6.204699 2.977175 2.938845 2.485781 9 N 2.562885 5.662761 5.326307 4.204120 5.167975 10 N 9.352203 11.781021 12.255299 11.749457 12.726757 11 C 6.837214 6.570856 4.512613 4.002272 3.132726 12 C 6.900967 6.794802 3.014525 4.231890 3.728310 13 C 4.671549 6.140023 2.758005 2.414681 2.476543 14 C 3.356419 4.910985 2.959440 1.379105 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958882 16 C 3.617385 2.337399 3.602746 2.807238 3.190430 17 C 4.738741 1.344633 3.988858 4.125596 4.397080 18 C 5.668586 2.402002 3.558839 5.043932 5.341879 19 C 5.854867 3.583086 2.339857 4.857131 5.126131 20 C 5.130067 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873792 3.238639 2.400725 3.214754 22 C 1.743808 5.045888 4.663671 2.908989 3.875528 23 C 1.714979 6.074143 7.059232 4.514499 5.441475 24 C 2.543202 6.206807 6.650776 4.946317 5.920658 25 C 3.989234 7.223635 7.697043 6.400944 7.377663 26 C 4.705738 8.068765 9.030524 7.372722 8.335941 27 C 6.079596 9.154753 10.070324 8.703362 9.673051 28 C 6.767562 9.480230 9.959087 9.170656 10.148274 29 C 6.299401 8.779534 8.773707 8.418614 9.386709 30 C 4.984027 7.641523 7.564632 7.034949 8.002512 31 C 8.197106 10.736834 11.213656 10.596730 11.574217 32 H 7.352316 6.863044 5.486966 4.584112 3.633213 33 H 7.406519 7.253134 2.737281 4.923388 4.573320 34 H 3.017640 2.587246 4.482195 2.439954 2.839556 35 H 6.318181 2.661425 4.490231 6.026277 6.368976 36 H 3.733872 5.619297 3.029659 3.327213 4.060541 37 H 2.444696 6.689263 8.096382 5.282411 6.154275 38 H 4.431560 8.051987 9.369322 7.234311 8.165383 39 H 6.775511 9.896149 11.083050 9.497803 10.454973 40 H 7.123146 9.273031 8.914093 9.030786 9.980980 41 H 4.918501 7.250255 6.643297 6.581237 7.521418 42 H 5.267627 6.497664 2.224017 3.351869 3.512603 43 H 4.666434 6.967227 3.798649 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149585 0.000000 10 N 15.699050 14.237253 13.664968 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831068 15.431968 12 C 1.321287 2.197956 1.339590 7.200969 14.602790 13 C 3.608953 2.433214 1.453653 4.892128 12.323470 14 C 4.483228 2.890401 2.442540 3.774919 11.368319 15 C 4.964850 3.796135 3.315162 3.604449 10.972111 16 C 5.587579 4.290215 4.232039 4.024886 11.129097 17 C 6.169060 5.236753 5.156545 4.838947 11.391537 18 C 6.433173 5.900211 5.522790 5.126451 11.274777 19 C 5.689299 5.400395 4.755106 5.072896 11.463745 20 C 4.802981 4.316377 3.554085 4.522566 11.463550 21 C 5.793164 4.353398 3.768893 2.409281 9.945549 22 C 7.090778 5.402238 5.044703 1.299100 8.870261 23 C 9.187280 7.247345 7.169099 2.303191 7.766230 24 C 9.310187 7.570328 7.251754 1.377650 6.860313 25 C 10.641273 8.983532 8.579148 2.458613 5.385868 26 C 11.817431 10.044891 9.751986 3.743086 4.826393 27 C 13.052374 11.344928 10.983771 4.878459 3.505831 28 C 13.233058 11.694413 11.182794 5.072181 2.591208 29 C 12.202725 10.805769 10.184531 4.219928 3.506298 30 C 10.875595 9.433812 8.845843 2.835775 4.827477 31 C 14.592094 13.098994 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589349 16.196461 33 H 2.149166 3.226977 2.128962 7.345825 14.520986 34 H 5.902432 4.280982 4.497673 4.102287 11.204084 35 H 7.465444 6.981756 6.606079 5.585084 11.054798 36 H 6.046762 4.896586 4.044462 2.566629 9.704420 37 H 10.040462 8.017292 8.055454 3.346257 7.734448 38 H 11.857312 9.960618 9.809579 4.102905 5.626911 39 H 13.960278 12.182544 11.890595 5.843231 3.488283 40 H 12.521949 11.278990 10.552454 4.848530 3.489133 41 H 10.100827 8.806594 8.111374 2.457356 5.644151 42 H 3.934433 3.309108 2.068702 4.954231 12.123280 43 H 4.151319 2.778062 2.083235 5.078780 12.379518 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611997 1.516216 0.000000 15 C 4.720759 4.144345 2.695857 1.567883 0.000000 16 C 5.116650 5.057503 3.898220 2.589666 1.478453 17 C 5.835191 5.739912 4.984262 3.819894 2.449582 18 C 6.398199 5.872310 5.301033 4.368241 2.816614 19 C 5.875093 4.962050 4.502877 3.884361 2.437482 20 C 4.942801 3.921967 3.175983 2.672387 1.468807 21 C 5.500433 4.800244 2.594265 1.467412 1.580338 22 C 6.623082 6.177081 3.871061 2.617146 2.687382 23 C 8.502892 8.397763 6.064527 4.789422 4.902342 24 C 8.808820 8.382866 6.024532 4.833312 4.740905 25 C 10.211244 9.655284 7.301249 6.185126 5.972862 26 C 11.292285 10.882475 8.499202 7.339268 7.181656 27 C 12.584959 12.072774 9.697096 8.585154 8.355230 28 C 12.903027 12.175746 9.859112 8.844178 8.507820 29 C 11.977699 11.100390 8.854997 7.920842 7.522750 30 C 10.613762 9.797342 7.528376 6.552867 6.197575 31 C 14.299501 13.511065 11.215555 10.236613 9.863226 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879963 4.054620 4.431527 34 H 5.195540 5.483788 4.174837 2.766744 2.218538 35 H 7.454244 6.919464 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750883 2.174988 2.208851 37 H 9.268134 9.315255 7.001984 5.728583 5.882037 38 H 11.217626 11.003693 8.618387 7.404164 7.350374 39 H 13.432659 13.013999 10.621106 9.482154 9.287522 40 H 12.408050 11.373878 9.223677 8.393303 7.924310 41 H 9.942567 8.981521 6.797515 5.919177 5.502461 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892959 3.180768 1.092713 2.117073 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118576 4.179306 4.711221 4.633633 3.880058 23 C 4.785106 5.670370 6.419452 6.697111 6.157762 24 C 4.862165 5.630138 6.080287 6.236510 5.774569 25 C 6.107475 6.701683 6.966259 7.141168 6.828474 26 C 7.155369 7.721712 8.096253 8.395809 8.118507 27 C 8.360349 8.825420 9.067426 9.361581 9.174841 28 C 8.658340 9.038458 9.058552 9.245152 9.130743 29 C 7.822608 8.191315 8.069975 8.127827 8.011486 30 C 6.521154 6.990907 6.966081 7.000374 6.782454 31 C 10.017830 10.326260 10.263024 10.451458 10.406329 32 H 5.664161 6.313774 7.002072 6.630663 5.798988 33 H 5.513597 6.103210 5.986533 4.899296 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397046 4.403373 3.725543 2.718673 37 H 5.620885 6.455973 7.292206 7.671051 7.171176 38 H 7.190583 7.817585 8.373644 8.754097 8.426617 39 H 9.207547 9.664858 9.977582 10.339010 10.161652 40 H 8.326587 8.617166 8.319159 8.282008 8.232101 41 H 5.995390 6.454487 6.286736 6.171537 5.937189 42 H 4.304577 5.236330 5.258083 4.251399 2.951245 43 H 4.680611 5.870450 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119996 4.128568 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342572 9.050857 9.478889 10.911778 33 H 5.010790 6.458562 8.787052 8.609346 9.786124 34 H 2.952528 3.073429 4.322283 4.697463 6.032253 35 H 4.929625 5.373518 6.847113 6.424909 7.131631 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759963 4.148528 6.475283 6.207029 7.351381 43 H 3.057997 4.073609 6.035684 6.087516 7.361247 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247791 13.643855 12.776476 11.402037 33 H 11.074168 12.194520 12.175159 11.023487 9.775744 34 H 6.937795 8.214772 8.683248 7.987193 6.666996 35 H 8.197079 9.055457 8.979387 8.022898 7.044989 36 H 6.270532 7.329570 7.304659 6.205485 4.916348 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631799 9.740127 9.747519 8.640755 7.374763 43 H 8.487226 9.693052 9.916928 8.980167 7.666344 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461958 4.166375 0.000000 34 H 10.073557 5.610189 6.085547 0.000000 35 H 10.098206 8.024349 6.979205 4.187780 0.000000 36 H 8.618728 6.901068 4.882459 3.961571 5.184232 37 H 6.628426 9.736950 9.759677 5.032445 7.664708 38 H 4.579120 11.772934 11.295718 6.813387 8.525244 39 H 2.673591 14.052628 13.176767 8.982364 9.940603 40 H 2.673766 13.255361 11.196562 8.610385 8.216559 41 H 4.593569 10.783051 8.885544 6.287845 6.415472 42 H 11.050044 5.198644 2.576486 4.789563 6.248641 43 H 11.272346 4.796764 3.545953 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633887 2.243083 0.000000 39 H 8.333139 4.693644 2.450829 0.000000 40 H 6.514110 6.336645 4.950902 4.297927 0.000000 41 H 4.097666 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882114 10.717023 8.887295 43 H 3.194340 6.906351 8.550926 10.577562 9.394436 41 42 43 41 H 0.000000 42 H 6.536343 0.000000 43 H 7.010128 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983192439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000046 0.000030 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2867 931. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1211 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001038 0.000000042 -0.000000460 2 9 0.000000628 0.000001877 -0.000000459 3 9 0.000001359 -0.000000093 0.000000666 4 8 -0.000000372 -0.000000010 -0.000000368 5 1 -0.000000415 0.000000024 -0.000000140 6 7 0.000000902 -0.000000057 0.000000340 7 7 -0.000000007 -0.000000147 0.000000075 8 7 0.000000391 -0.000000386 0.000000292 9 7 -0.000000264 -0.000000282 -0.000000125 10 7 -0.000000577 -0.000000695 -0.000000408 11 6 0.000000406 0.000000050 0.000000334 12 6 0.000000925 -0.000000552 0.000000576 13 6 0.000000151 -0.000000655 0.000000454 14 6 -0.000000203 -0.000000264 0.000000181 15 6 0.000000723 0.000000343 0.000000024 16 6 0.000000213 0.000001011 -0.000000210 17 6 0.000000838 0.000001333 -0.000000183 18 6 0.000001407 0.000001201 0.000000104 19 6 0.000001361 0.000000940 0.000000367 20 6 0.000001073 0.000000158 0.000000433 21 6 0.000000138 -0.000000215 0.000000238 22 6 -0.000000207 -0.000000116 -0.000000074 23 6 -0.000001039 0.000000103 -0.000000641 24 6 -0.000000796 -0.000000109 -0.000000224 25 6 -0.000000700 -0.000000157 -0.000000238 26 6 -0.000001142 -0.000000101 -0.000000602 27 6 -0.000001167 -0.000000054 -0.000000365 28 6 -0.000000734 -0.000000444 -0.000000120 29 6 -0.000000218 -0.000000461 0.000000206 30 6 -0.000000268 -0.000000573 -0.000000000 31 6 -0.000000692 -0.000000380 0.000000164 32 1 0.000000199 0.000000339 -0.000000036 33 1 0.000001218 -0.000000655 0.000000874 34 1 -0.000000078 0.000000943 -0.000000449 35 1 0.000001561 0.000001582 0.000000127 36 1 0.000000334 -0.000000548 0.000000411 37 1 -0.000001619 0.000000147 -0.000000816 38 1 -0.000001594 0.000000021 -0.000000760 39 1 -0.000001538 -0.000000116 -0.000000691 40 1 0.000000159 -0.000000681 0.000000323 41 1 0.000000142 -0.000000475 0.000000228 42 1 0.000000594 -0.000000835 0.000000614 43 1 -0.000000054 -0.000001051 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 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 0.000000359 RMS 0.000000049 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 7.28D-12 DEPred=-7.30D-12 R=-9.97D-01 Trust test=-9.97D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.61720291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72149 0.27851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03179 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00000 0.00001 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 -0.00000 -0.00000 -3.12541 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 -0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00001 0.30298 D49 -0.25772 0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00001 -0.80588 D53 0.03128 -0.00000 0.00000 0.00000 0.00001 0.03129 D54 3.04261 -0.00000 0.00000 0.00000 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00001 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 0.00001 0.00001 0.00001 -0.09139 D76 3.02311 0.00000 0.00001 0.00001 0.00001 3.02312 D77 1.24751 -0.00000 0.00001 0.00000 0.00001 1.24752 D78 -1.92116 0.00000 0.00001 0.00001 0.00001 -1.92115 D79 -2.68797 -0.00000 0.00001 0.00000 0.00001 -2.68796 D80 0.42654 -0.00000 0.00001 0.00001 0.00001 0.42655 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 -0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14148 -0.00000 -0.00001 -0.00000 -0.00001 -3.14149 D86 0.00011 -0.00000 -0.00001 -0.00000 -0.00001 0.00010 D87 -0.00056 -0.00000 -0.00001 -0.00000 -0.00001 -0.00057 D88 3.14102 -0.00000 -0.00001 0.00000 -0.00001 3.14101 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D93 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D94 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.552662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732474 5.276421 7.318773 2 9 0 -1.124398 7.878766 3.771816 3 9 0 3.833966 9.718389 3.960077 4 8 0 3.139063 5.677515 4.877571 5 1 0 3.376390 5.429721 3.957962 6 7 0 5.319136 7.406059 0.969649 7 7 0 4.495467 6.001703 2.519248 8 7 0 4.997223 7.112980 3.110231 9 7 0 2.016856 7.547574 8.471756 10 7 0 -0.447759 9.373981 15.437904 11 6 0 4.708845 6.227696 1.237342 12 6 0 5.478512 7.936187 2.169384 13 6 0 4.933975 7.260216 4.555025 14 6 0 3.530283 6.987439 5.059162 15 6 0 2.380753 8.044587 4.920338 16 6 0 1.044465 7.520421 4.566207 17 6 0 0.090695 8.348075 4.105487 18 6 0 0.283346 9.778628 4.194185 19 6 0 1.558841 10.217542 4.182745 20 6 0 2.589575 9.395967 4.384094 21 6 0 3.039350 7.615302 6.291262 22 6 0 2.290221 6.928032 7.363109 23 6 0 1.089582 5.482277 8.895310 24 6 0 1.333006 6.743716 9.357240 25 6 0 0.942554 7.293522 10.668597 26 6 0 0.247011 6.522267 11.606574 27 6 0 -0.112697 7.051912 12.832798 28 6 0 0.221275 8.374071 13.142925 29 6 0 0.915851 9.154803 12.215071 30 6 0 1.270433 8.614406 10.990951 31 6 0 -0.148993 8.927374 14.412655 32 1 0 4.414198 5.518387 0.477254 33 1 0 5.925179 8.892178 2.399011 34 1 0 0.837589 6.466797 4.694200 35 1 0 -0.579293 10.398841 4.431568 36 1 0 3.646368 8.420456 6.691204 37 1 0 0.579850 4.667479 9.386909 38 1 0 -0.019615 5.495922 11.383343 39 1 0 -0.651310 6.446348 13.552262 40 1 0 1.174522 10.179455 12.455714 41 1 0 1.808388 9.212789 10.266806 42 1 0 5.278509 8.256921 4.810762 43 1 0 5.595316 6.522873 5.016517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245457 0.000000 3 F 5.952158 5.291978 0.000000 4 O 2.845845 4.923952 4.201589 0.000000 5 H 3.744464 5.127335 4.313010 0.981533 0.000000 6 N 7.596767 7.042352 4.061436 4.797128 4.075560 7 N 5.585302 6.056003 4.040709 2.739820 1.910339 8 N 5.634124 6.204705 2.977173 2.938845 2.485782 9 N 2.562885 5.662738 5.326310 4.204121 5.167976 10 N 9.352203 11.780964 12.255297 11.749459 12.726758 11 C 6.837215 6.570869 4.512609 4.002273 3.132727 12 C 6.900968 6.794815 3.014525 4.231891 3.728311 13 C 4.671547 6.140025 2.758006 2.414681 2.476544 14 C 3.356418 4.910986 2.959442 1.379105 1.913847 15 C 3.719610 3.692246 2.415687 2.485939 2.958883 16 C 3.617390 2.337399 3.602745 2.807239 3.190433 17 C 4.738746 1.344633 3.988857 4.125597 4.397084 18 C 5.668588 2.402002 3.558839 5.043933 5.341883 19 C 5.854870 3.583086 2.339857 4.857132 5.126134 20 C 5.130071 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873790 3.238644 2.400725 3.214755 22 C 1.743808 5.045880 4.663675 2.908990 3.875529 23 C 1.714979 6.074130 7.059236 4.514500 5.441475 24 C 2.543203 6.206782 6.650778 4.946318 5.920659 25 C 3.989234 7.223599 7.697044 6.400946 7.377665 26 C 4.705738 8.068723 9.030524 7.372724 8.335943 27 C 6.079597 9.154705 10.070324 8.703364 9.673053 28 C 6.767562 9.480181 9.959087 9.170658 10.148275 29 C 6.299401 8.779490 8.773707 8.418616 9.386710 30 C 4.984027 7.641485 7.564633 7.034950 8.002513 31 C 8.197106 10.736780 11.213655 10.596732 11.574218 32 H 7.352318 6.863059 5.486961 4.584112 3.633213 33 H 7.406519 7.253146 2.737284 4.923389 4.573321 34 H 3.017648 2.587246 4.482194 2.439954 2.839557 35 H 6.318181 2.661426 4.490231 6.026277 6.368979 36 H 3.733870 5.619293 3.029666 3.327213 4.060542 37 H 2.444696 6.689252 8.096386 5.282411 6.154276 38 H 4.431560 8.051946 9.369322 7.234313 8.165385 39 H 6.775511 9.896098 11.083049 9.497805 10.454975 40 H 7.123146 9.272987 8.914093 9.030788 9.980981 41 H 4.918501 7.250223 6.643299 6.581239 7.521419 42 H 5.267624 6.497663 2.224018 3.351869 3.512604 43 H 4.666430 6.967230 3.798651 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149586 0.000000 10 N 15.699051 14.237254 13.664972 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431968 12 C 1.321287 2.197956 1.339590 7.200971 14.602793 13 C 3.608953 2.433214 1.453653 4.892130 12.323478 14 C 4.483230 2.890400 2.442540 3.774919 11.368320 15 C 4.964853 3.796133 3.315161 3.604444 10.972099 16 C 5.587586 4.290216 4.232040 4.024873 11.129071 17 C 6.169074 5.236758 5.156550 4.838927 11.391493 18 C 6.433188 5.900215 5.522795 5.126429 11.274727 19 C 5.689310 5.400398 4.755109 5.072881 11.463710 20 C 4.802986 4.316376 3.554085 4.522560 11.463534 21 C 5.793166 4.353397 3.768892 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247345 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251756 1.377650 6.860313 25 C 10.641275 8.983533 8.579151 2.458612 5.385868 26 C 11.817433 10.044892 9.751990 3.743086 4.826393 27 C 13.052377 11.344929 10.983775 4.878459 3.505831 28 C 13.233060 11.694415 11.182797 5.072181 2.591208 29 C 12.202727 10.805770 10.184534 4.219929 3.506298 30 C 10.875596 9.433812 8.845846 2.835775 4.827476 31 C 14.592096 13.098996 12.550711 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589349 16.196459 33 H 2.149166 3.226977 2.128962 7.345827 14.520992 34 H 5.902437 4.280981 4.497673 4.102278 11.204062 35 H 7.465461 6.981761 6.606084 5.585055 11.054731 36 H 6.046763 4.896585 4.044461 2.566632 9.704424 37 H 10.040464 8.017292 8.055454 3.346257 7.734448 38 H 11.857314 9.960620 9.809583 4.102905 5.626910 39 H 13.960281 12.182546 11.890599 5.843231 3.488282 40 H 12.521950 11.278990 10.552457 4.848529 3.489133 41 H 10.100829 8.806594 8.111376 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954234 12.123288 43 H 4.151317 2.778064 2.083235 5.078786 12.379535 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611999 1.516216 0.000000 15 C 4.720759 4.144347 2.695855 1.567882 0.000000 16 C 5.116655 5.057509 3.898220 2.589665 1.478453 17 C 5.835201 5.739923 4.984264 3.819895 2.449582 18 C 6.398209 5.872321 5.301033 4.368240 2.816614 19 C 5.875100 4.962059 4.502877 3.884360 2.437482 20 C 4.942802 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623083 6.177083 3.871061 2.617146 2.687381 23 C 8.502893 8.397765 6.064527 4.789422 4.902341 24 C 8.808820 8.382869 6.024535 4.833312 4.740900 25 C 10.211244 9.655287 7.301254 6.185127 5.972854 26 C 11.292286 10.882479 8.499209 7.339269 7.181648 27 C 12.584959 12.072778 9.697103 8.585155 8.355221 28 C 12.903027 12.175750 9.859119 8.844179 8.507810 29 C 11.977700 11.100393 8.855003 7.920843 7.522741 30 C 10.613763 9.797345 7.528381 6.552867 6.197568 31 C 14.299501 13.511068 11.215563 10.236614 9.863215 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054622 4.431530 34 H 5.195543 5.483792 4.174837 2.766743 2.218538 35 H 7.454257 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750882 2.174989 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882037 38 H 11.217628 11.003696 8.618394 7.404166 7.350366 39 H 13.432660 13.014003 10.621114 9.482155 9.287512 40 H 12.408050 11.373881 9.223682 8.393304 7.924300 41 H 9.942567 8.981523 6.797519 5.919177 5.502455 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742879 4.083292 3.661886 2.647708 22 C 3.118572 4.179299 4.711212 4.633628 3.880057 23 C 4.785102 5.670360 6.419441 6.697104 6.157761 24 C 4.862153 5.630118 6.080265 6.236495 5.774564 25 C 6.107457 6.701654 6.966226 7.141147 6.828465 26 C 7.155349 7.721679 8.096216 8.395784 8.118496 27 C 8.360326 8.825382 9.067384 9.361552 9.174828 28 C 8.658317 9.038419 9.058508 9.245122 9.130730 29 C 7.822587 8.191279 8.069933 8.127798 8.011474 30 C 6.521136 6.990875 6.966045 7.000349 6.782443 31 C 10.017805 10.326217 10.262976 10.451425 10.406314 32 H 5.664166 6.313785 7.002083 6.630670 5.798989 33 H 5.513603 6.103221 5.986545 4.899307 3.914155 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477869 4.397042 4.403367 3.725540 2.718674 37 H 5.620882 6.455965 7.292197 7.671045 7.171175 38 H 7.190564 7.817553 8.373610 8.754075 8.426608 39 H 9.207523 9.664818 9.977539 10.338981 10.161639 40 H 8.326566 8.617130 8.319117 8.281978 8.232088 41 H 5.995375 6.454460 6.286704 6.171515 5.937180 42 H 4.304575 5.236328 5.258080 4.251396 2.951243 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050858 9.478889 10.911778 33 H 5.010792 6.458564 8.787054 8.609349 9.786128 34 H 2.952528 3.073427 4.322280 4.697453 6.032239 35 H 4.929619 5.373505 6.847097 6.424880 7.131588 36 H 1.084757 2.125540 4.475280 3.907793 4.939660 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402382 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759962 4.148528 6.475283 6.207032 7.351386 43 H 3.057996 4.073610 6.035686 6.087523 7.361257 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247790 13.643854 12.776474 11.402036 33 H 11.074172 12.194525 12.175164 11.023491 9.775748 34 H 6.937779 8.214754 8.683230 7.987177 6.666982 35 H 8.197031 9.055402 8.979328 8.022843 7.044942 36 H 6.270535 7.329574 7.304663 6.205489 4.916351 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740134 9.747526 8.640762 7.374768 43 H 8.487239 9.693067 9.916942 8.980179 7.666354 31 32 33 34 35 31 C 0.000000 32 H 15.054545 0.000000 33 H 13.461963 4.166375 0.000000 34 H 10.073537 5.610192 6.085551 0.000000 35 H 10.098142 8.024362 6.979218 4.187780 0.000000 36 H 8.618732 6.901069 4.882461 3.961571 5.184223 37 H 6.628427 9.736951 9.759679 5.032444 7.664693 38 H 4.579120 11.772934 11.295722 6.813371 8.525200 39 H 2.673591 14.052627 13.176771 8.982344 9.940546 40 H 2.673766 13.255359 11.196566 8.610368 8.216502 41 H 4.593569 10.783050 8.885547 6.287834 6.415430 42 H 11.050052 5.198643 2.576485 4.789561 6.248636 43 H 11.272361 4.796764 3.545949 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633890 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514113 6.336645 4.950902 4.297927 0.000000 41 H 4.097668 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882120 10.717031 8.887302 43 H 3.194339 6.906353 8.550938 10.577577 9.394448 41 42 43 41 H 0.000000 42 H 6.536347 0.000000 43 H 7.010135 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201974 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3987898377 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000019 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3307 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001035 0.000000110 -0.000000545 2 9 0.000000590 0.000001908 -0.000000515 3 9 0.000001315 -0.000000117 0.000000698 4 8 -0.000000450 0.000000003 -0.000000183 5 1 -0.000000383 0.000000080 -0.000000221 6 7 0.000000878 -0.000000167 0.000000494 7 7 0.000000107 -0.000000117 0.000000083 8 7 0.000000403 -0.000000425 0.000000396 9 7 -0.000000218 -0.000000256 0.000000025 10 7 -0.000000587 -0.000000585 -0.000000061 11 6 0.000000373 0.000000037 0.000000098 12 6 0.000000857 -0.000000399 0.000000588 13 6 0.000000258 -0.000000660 0.000000362 14 6 0.000000103 -0.000000215 0.000000114 15 6 0.000000397 0.000000333 0.000000158 16 6 0.000000389 0.000000854 -0.000000128 17 6 0.000000780 0.000001350 -0.000000185 18 6 0.000001314 0.000001282 0.000000058 19 6 0.000001523 0.000000735 0.000000365 20 6 0.000001175 0.000000298 0.000000478 21 6 0.000000108 -0.000000239 0.000000110 22 6 -0.000000399 -0.000000126 -0.000000118 23 6 -0.000001208 0.000000073 -0.000000561 24 6 -0.000000710 -0.000000121 -0.000000295 25 6 -0.000000733 -0.000000229 -0.000000253 26 6 -0.000001180 -0.000000114 -0.000000532 27 6 -0.000001171 -0.000000355 -0.000000519 28 6 -0.000000637 -0.000000419 -0.000000224 29 6 -0.000000144 -0.000000453 -0.000000012 30 6 -0.000000246 -0.000000409 0.000000028 31 6 -0.000000763 -0.000000388 0.000000064 32 1 0.000000211 0.000000296 -0.000000029 33 1 0.000001235 -0.000000662 0.000000844 34 1 -0.000000096 0.000000984 -0.000000416 35 1 0.000001500 0.000001592 0.000000049 36 1 0.000000373 -0.000000561 0.000000390 37 1 -0.000001574 0.000000179 -0.000000811 38 1 -0.000001560 0.000000052 -0.000000739 39 1 -0.000001517 -0.000000131 -0.000000637 40 1 0.000000164 -0.000000633 0.000000350 41 1 0.000000093 -0.000000494 0.000000259 42 1 0.000000604 -0.000000870 0.000000627 43 1 -0.000000142 -0.000001020 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001908 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000059 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 3.64D-12 DEPred=-2.55D-12 R=-1.43D+00 Trust test=-1.43D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-9.44723665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60341 0.39659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12541 0.00000 0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54405 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36163 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85303 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30300 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00001 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80587 D53 0.03129 -0.00000 -0.00000 -0.00001 -0.00002 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 -0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00002 -0.00002 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00002 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00001 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00001 -0.00001 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09139 -0.00000 -0.00001 -0.00003 -0.00003 -0.09142 D76 3.02312 -0.00000 -0.00001 -0.00003 -0.00003 3.02309 D77 1.24752 -0.00000 -0.00000 -0.00002 -0.00003 1.24750 D78 -1.92115 -0.00000 -0.00000 -0.00002 -0.00003 -1.92118 D79 -2.68796 -0.00000 -0.00000 -0.00002 -0.00003 -2.68799 D80 0.42655 -0.00000 -0.00000 -0.00002 -0.00003 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14149 0.00000 0.00000 -0.00002 -0.00001 -3.14150 D86 0.00010 0.00000 0.00000 -0.00002 -0.00001 0.00008 D87 -0.00057 0.00000 0.00000 -0.00002 -0.00002 -0.00058 D88 3.14101 -0.00000 0.00000 -0.00002 -0.00002 3.14100 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00029 -0.00000 -0.00000 0.00000 0.00000 -0.00029 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14156 -0.00000 -0.00000 0.00000 0.00000 3.14156 D104 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.979121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732421 5.276444 7.318758 2 9 0 -1.124389 7.878728 3.771725 3 9 0 3.833956 9.718398 3.960091 4 8 0 3.139061 5.677523 4.877583 5 1 0 3.376400 5.429724 3.957978 6 7 0 5.319156 7.406060 0.969673 7 7 0 4.495494 6.001701 2.519273 8 7 0 4.997232 7.112988 3.110254 9 7 0 2.016835 7.547585 8.471757 10 7 0 -0.447673 9.373951 15.437954 11 6 0 4.708878 6.227692 1.237366 12 6 0 5.478517 7.936196 2.169406 13 6 0 4.933968 7.260231 4.555046 14 6 0 3.530272 6.987450 5.059169 15 6 0 2.380734 8.044589 4.920325 16 6 0 1.044458 7.520409 4.566172 17 6 0 0.090692 8.348051 4.105419 18 6 0 0.283329 9.778606 4.194104 19 6 0 1.558820 10.217532 4.182691 20 6 0 2.589557 9.395968 4.384075 21 6 0 3.039318 7.615317 6.291259 22 6 0 2.290187 6.928048 7.363103 23 6 0 1.089539 5.482295 8.895300 24 6 0 1.332981 6.743728 9.357239 25 6 0 0.942548 7.293526 10.668604 26 6 0 0.246990 6.522276 11.606575 27 6 0 -0.112695 7.051913 12.832809 28 6 0 0.221315 8.374058 13.142953 29 6 0 0.915905 9.154785 12.215106 30 6 0 1.270464 8.614398 10.990976 31 6 0 -0.148929 8.927351 14.412695 32 1 0 4.414245 5.518375 0.477280 33 1 0 5.925171 8.892194 2.399032 34 1 0 0.837586 6.466787 4.694174 35 1 0 -0.579322 10.398815 4.431454 36 1 0 3.646325 8.420479 6.691202 37 1 0 0.579802 4.667499 9.386897 38 1 0 -0.019664 5.495941 11.383330 39 1 0 -0.651319 6.446352 13.552268 40 1 0 1.174604 10.179427 12.455762 41 1 0 1.808430 9.212776 10.266835 42 1 0 5.278495 8.256938 4.810782 43 1 0 5.595306 6.522892 5.016549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245445 0.000000 3 F 5.952147 5.291980 0.000000 4 O 2.845846 4.923945 4.201588 0.000000 5 H 3.744464 5.127321 4.313014 0.981533 0.000000 6 N 7.596764 7.042314 4.061444 4.797126 4.075558 7 N 5.585305 6.055985 4.040721 2.739822 1.910341 8 N 5.634128 6.204687 2.977179 2.938845 2.485782 9 N 2.562885 5.662795 5.326302 4.204119 5.167975 10 N 9.352203 11.781109 12.255298 11.749455 12.726756 11 C 6.837214 6.570838 4.512621 4.002273 3.132727 12 C 6.900968 6.794785 3.014527 4.231889 3.728309 13 C 4.671554 6.140018 2.758004 2.414681 2.476543 14 C 3.356420 4.910983 2.959438 1.379104 1.913847 15 C 3.719600 3.692245 2.415686 2.485939 2.958883 16 C 3.617376 2.337399 3.602748 2.807236 3.190427 17 C 4.738734 1.344633 3.988859 4.125593 4.397073 18 C 5.668580 2.402002 3.558839 5.043930 5.341875 19 C 5.854862 3.583087 2.339856 4.857131 5.126130 20 C 5.130061 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873797 3.238633 2.400724 3.214754 22 C 1.743808 5.045901 4.663665 2.908988 3.875528 23 C 1.714980 6.074157 7.059227 4.514500 5.441475 24 C 2.543202 6.206840 6.650771 4.946316 5.920658 25 C 3.989234 7.223686 7.697038 6.400943 7.377663 26 C 4.705738 8.068799 9.030517 7.372721 8.335941 27 C 6.079596 9.154801 10.070319 8.703361 9.673051 28 C 6.767562 9.480305 9.959085 9.170654 10.148273 29 C 6.299400 8.779623 8.773708 8.418612 9.386708 30 C 4.984026 7.641604 7.564632 7.034946 8.002511 31 C 8.197106 10.736916 11.213655 10.596728 11.574215 32 H 7.352316 6.863025 5.486976 4.584113 3.633214 33 H 7.406518 7.253116 2.737279 4.923386 4.573319 34 H 3.017630 2.587245 4.482197 2.439952 2.839553 35 H 6.318178 2.661424 4.490231 6.026276 6.368971 36 H 3.733874 5.619302 3.029648 3.327212 4.060541 37 H 2.444696 6.689276 8.096377 5.282411 6.154276 38 H 4.431560 8.051994 9.369312 7.234312 8.165384 39 H 6.775511 9.896187 11.083043 9.497802 10.454973 40 H 7.123146 9.273137 8.914097 9.030783 9.980978 41 H 4.918500 7.250349 6.643300 6.581234 7.521416 42 H 5.267631 6.497662 2.224013 3.351869 3.512603 43 H 4.666442 6.967222 3.798647 2.601365 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630654 6.149582 0.000000 10 N 15.699047 14.237250 13.664960 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831068 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602782 13 C 3.608953 2.433214 1.453653 4.892122 12.323455 14 C 4.483227 2.890402 2.442540 3.774918 11.368316 15 C 4.964846 3.796137 3.315162 3.604457 10.972129 16 C 5.587569 4.290212 4.232034 4.024904 11.129138 17 C 6.169043 5.236744 5.156536 4.838976 11.391605 18 C 6.433155 5.900203 5.522782 5.126482 11.274852 19 C 5.689287 5.400392 4.755101 5.072917 11.463795 20 C 4.802977 4.316379 3.554084 4.522574 11.463572 21 C 5.793162 4.353399 3.768893 2.409281 9.945548 22 C 7.090776 5.402239 5.044702 1.299100 8.870261 23 C 9.187279 7.247347 7.169099 2.303191 7.766230 24 C 9.310185 7.570328 7.251752 1.377650 6.860313 25 C 10.641271 8.983532 8.579144 2.458612 5.385868 26 C 11.817429 10.044891 9.751985 3.743086 4.826393 27 C 13.052373 11.344927 10.983768 4.878459 3.505831 28 C 13.233055 11.694411 11.182787 5.072181 2.591208 29 C 12.202722 10.805766 10.184522 4.219928 3.506299 30 C 10.875592 9.433809 8.845835 2.835775 4.827477 31 C 14.592092 13.098992 12.550700 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345819 14.520975 34 H 5.902424 4.280980 4.497670 4.102303 11.204120 35 H 7.465424 6.981748 6.606072 5.585122 11.054895 36 H 6.046760 4.896587 4.044461 2.566625 9.704412 37 H 10.040461 8.017294 8.055454 3.346257 7.734448 38 H 11.857311 9.960620 9.809581 4.102905 5.626911 39 H 13.960277 12.182544 11.890593 5.843231 3.488283 40 H 12.521945 11.278986 10.552443 4.848529 3.489133 41 H 10.100824 8.806590 8.111364 2.457356 5.644152 42 H 3.934434 3.309108 2.068702 4.954226 12.123263 43 H 4.151320 2.778060 2.083235 5.078771 12.379491 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611995 1.516216 0.000000 15 C 4.720758 4.144341 2.695858 1.567884 0.000000 16 C 5.116644 5.057494 3.898218 2.589665 1.478453 17 C 5.835177 5.739898 4.984259 3.819893 2.449582 18 C 6.398185 5.872295 5.301031 4.368241 2.816614 19 C 5.875085 4.962039 4.502877 3.884362 2.437484 20 C 4.942800 3.921962 3.175983 2.672387 1.468807 21 C 5.500433 4.800242 2.594266 1.467412 1.580338 22 C 6.623082 6.177079 3.871060 2.617146 2.687383 23 C 8.502892 8.397762 6.064527 4.789423 4.902343 24 C 8.808820 8.382863 6.024528 4.833311 4.740911 25 C 10.211244 9.655279 7.301242 6.185124 5.972871 26 C 11.292285 10.882472 8.499199 7.339268 7.181660 27 C 12.584959 12.072770 9.697090 8.585152 8.355238 28 C 12.903027 12.175739 9.859100 8.844175 8.507835 29 C 11.977699 11.100382 8.854980 7.920839 7.522771 30 C 10.613762 9.797334 7.528361 6.552864 6.197595 31 C 14.299501 13.511057 11.215541 10.236610 9.863243 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079888 2.879963 4.054617 4.431522 34 H 5.195535 5.483781 4.174836 2.766744 2.218538 35 H 7.454229 6.919448 6.345262 5.377750 3.813568 36 H 5.973412 4.902866 2.750883 2.174988 2.208850 37 H 9.268134 9.315254 7.001985 5.728584 5.882037 38 H 11.217627 11.003692 8.618390 7.404165 7.350371 39 H 13.432659 13.013996 10.621103 9.482153 9.287527 40 H 12.408050 11.373868 9.223656 8.393299 7.924335 41 H 9.942567 8.981512 6.797496 5.919172 5.502487 42 H 4.148687 2.668286 1.085139 2.174760 2.907596 43 H 3.892958 3.180770 1.092713 2.117073 3.557851 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742886 4.083302 3.661892 2.647707 22 C 3.118583 4.179318 4.711233 4.633641 3.880059 23 C 4.785112 5.670381 6.419463 6.697117 6.157762 24 C 4.862181 5.630165 6.080315 6.236527 5.774575 25 C 6.107499 6.701723 6.966301 7.141196 6.828485 26 C 7.155383 7.721738 8.096279 8.395825 8.118511 27 C 8.360370 8.825457 9.067465 9.361605 9.174849 28 C 8.658375 9.038516 9.058615 9.245194 9.130762 29 C 7.822653 8.191387 8.070054 8.127881 8.011512 30 C 6.521196 6.990973 6.966153 7.000424 6.782477 31 C 10.017868 10.326324 10.263094 10.451505 10.406350 32 H 5.664155 6.313761 7.002058 6.630656 5.798988 33 H 5.513587 6.103195 5.986517 4.899283 3.914142 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477872 4.397050 4.403379 3.725547 2.718671 37 H 5.620889 6.455982 7.292216 7.671056 7.171175 38 H 7.190582 7.817589 8.373649 8.754098 8.426613 39 H 9.207562 9.664885 9.977612 10.339028 10.161657 40 H 8.326641 8.617252 8.319256 8.282076 8.232134 41 H 5.995442 6.454566 6.286825 6.171600 5.937220 42 H 4.304577 5.236329 5.258084 4.251401 2.951247 43 H 4.680610 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342572 9.050858 9.478890 10.911780 33 H 5.010787 6.458559 8.787050 8.609341 9.786118 34 H 2.952529 3.073434 4.322287 4.697477 6.032275 35 H 4.929634 5.373534 6.847129 6.424945 7.131686 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759964 4.148527 6.475283 6.207025 7.351373 43 H 3.057998 4.073608 6.035685 6.087509 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643858 12.776479 11.402040 33 H 11.074163 12.194514 12.175150 11.023475 9.775733 34 H 6.937808 8.214791 8.683280 7.987233 6.667033 35 H 8.197115 9.055509 8.979469 8.023001 7.045081 36 H 6.270530 7.329567 7.304652 6.205475 4.916338 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631796 9.740120 9.747505 8.640737 7.374747 43 H 8.487221 9.693042 9.916906 8.980138 7.666318 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073592 5.610185 6.085540 0.000000 35 H 10.098297 8.024332 6.979189 4.187780 0.000000 36 H 8.618720 6.901068 4.882456 3.961572 5.184242 37 H 6.628427 9.736951 9.759676 5.032448 7.664722 38 H 4.579120 11.772935 11.295716 6.813386 8.525254 39 H 2.673591 14.052630 13.176762 8.982377 9.940643 40 H 2.673766 13.255366 11.196547 8.610432 8.216684 41 H 4.593569 10.783055 8.885531 6.287889 6.415584 42 H 11.050028 5.198644 2.576486 4.789563 6.248644 43 H 11.272321 4.796763 3.545955 4.768960 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633888 2.243083 0.000000 39 H 8.333136 4.693644 2.450829 0.000000 40 H 6.514097 6.336645 4.950902 4.297927 0.000000 41 H 4.097652 4.789923 4.289913 4.949499 2.475389 42 H 2.495336 7.476805 8.882116 10.717019 8.887272 43 H 3.194342 6.906352 8.550931 10.577556 9.394399 41 42 43 41 H 0.000000 42 H 6.536321 0.000000 43 H 7.010093 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976370624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000019 0.000008 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3322 3215. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1122. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2007 753. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001054 -0.000000022 -0.000000456 2 9 0.000000594 0.000001878 -0.000000444 3 9 0.000001264 -0.000000124 0.000000694 4 8 -0.000000364 0.000000028 -0.000000387 5 1 -0.000000405 0.000000026 -0.000000120 6 7 0.000000931 -0.000000019 0.000000241 7 7 0.000000033 -0.000000036 0.000000079 8 7 0.000000346 -0.000000406 0.000000218 9 7 -0.000000268 -0.000000265 -0.000000028 10 7 -0.000000590 -0.000000691 -0.000000433 11 6 0.000000332 -0.000000067 0.000000405 12 6 0.000000940 -0.000000575 0.000000757 13 6 0.000000184 -0.000000639 0.000000421 14 6 -0.000000198 -0.000000387 0.000000094 15 6 0.000000834 0.000000467 0.000000030 16 6 0.000000214 0.000000989 -0.000000200 17 6 0.000000789 0.000001315 -0.000000217 18 6 0.000001372 0.000001273 0.000000139 19 6 0.000001493 0.000000810 0.000000406 20 6 0.000001093 0.000000249 0.000000333 21 6 0.000000165 -0.000000231 0.000000253 22 6 -0.000000282 -0.000000104 -0.000000074 23 6 -0.000001037 0.000000131 -0.000000650 24 6 -0.000000790 -0.000000117 -0.000000252 25 6 -0.000000691 -0.000000156 -0.000000236 26 6 -0.000001114 -0.000000095 -0.000000612 27 6 -0.000001175 -0.000000094 -0.000000370 28 6 -0.000000724 -0.000000482 -0.000000212 29 6 -0.000000220 -0.000000426 0.000000165 30 6 -0.000000274 -0.000000599 -0.000000006 31 6 -0.000000709 -0.000000344 0.000000280 32 1 0.000000198 0.000000343 -0.000000063 33 1 0.000001219 -0.000000639 0.000000860 34 1 -0.000000091 0.000000898 -0.000000453 35 1 0.000001545 0.000001586 0.000000138 36 1 0.000000343 -0.000000524 0.000000420 37 1 -0.000001599 0.000000160 -0.000000828 38 1 -0.000001573 0.000000016 -0.000000741 39 1 -0.000001525 -0.000000117 -0.000000674 40 1 0.000000137 -0.000000666 0.000000327 41 1 0.000000127 -0.000000466 0.000000232 42 1 0.000000592 -0.000000839 0.000000621 43 1 -0.000000061 -0.000001040 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 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 0.000000377 RMS 0.000000050 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -2.14D-11 DEPred=-2.98D-11 R= 7.17D-01 Trust test= 7.17D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-3.11504955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178889D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54405 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67370 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30300 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00001 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80587 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03127 -0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52025 -0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00002 0.00002 1.19205 D58 -2.07981 0.00000 0.00000 0.00002 0.00002 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00002 0.00002 -0.09140 D76 3.02309 0.00000 0.00000 0.00002 0.00002 3.02311 D77 1.24750 0.00000 0.00000 0.00002 0.00002 1.24751 D78 -1.92118 0.00000 0.00000 0.00002 0.00002 -1.92116 D79 -2.68799 -0.00000 0.00000 0.00002 0.00002 -2.68797 D80 0.42652 0.00000 0.00000 0.00002 0.00002 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14150 -0.00000 0.00000 0.00002 0.00002 -3.14148 D86 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D87 -0.00058 0.00000 0.00000 0.00002 0.00002 -0.00057 D88 3.14100 0.00000 0.00000 0.00002 0.00002 3.14102 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14128 -0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00029 0.00000 0.00000 -0.00000 -0.00000 -0.00029 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 -0.00000 -0.00000 3.14156 D104 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.046901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276429 7.318766 2 9 0 -1.124397 7.878758 3.771793 3 9 0 3.833962 9.718392 3.960078 4 8 0 3.139062 5.677517 4.877573 5 1 0 3.376394 5.429720 3.957966 6 7 0 5.319147 7.406057 0.969657 7 7 0 4.495478 6.001701 2.519256 8 7 0 4.997226 7.112982 3.110238 9 7 0 2.016850 7.547576 8.471756 10 7 0 -0.447730 9.373973 15.437919 11 6 0 4.708861 6.227692 1.237350 12 6 0 5.478515 7.936189 2.169391 13 6 0 4.933972 7.260220 4.555032 14 6 0 3.530279 6.987442 5.059163 15 6 0 2.380747 8.044587 4.920333 16 6 0 1.044462 7.520418 4.566195 17 6 0 0.090693 8.348070 4.105469 18 6 0 0.283341 9.778624 4.194168 19 6 0 1.558834 10.217540 4.182733 20 6 0 2.589570 9.395968 4.384088 21 6 0 3.039340 7.615305 6.291261 22 6 0 2.290209 6.928036 7.363106 23 6 0 1.089564 5.482283 8.895304 24 6 0 1.332997 6.743719 9.357239 25 6 0 0.942551 7.293523 10.668598 26 6 0 0.247009 6.522268 11.606576 27 6 0 -0.112691 7.051911 12.832803 28 6 0 0.221288 8.374068 13.142933 29 6 0 0.915864 9.154799 12.215078 30 6 0 1.270438 8.614405 10.990955 31 6 0 -0.148971 8.927368 14.412668 32 1 0 4.414220 5.518380 0.477262 33 1 0 5.925176 8.892183 2.399018 34 1 0 0.837588 6.466794 4.694188 35 1 0 -0.579301 10.398835 4.431546 36 1 0 3.646354 8.420462 6.691203 37 1 0 0.579826 4.667488 9.386901 38 1 0 -0.019622 5.495925 11.383343 39 1 0 -0.651303 6.446347 13.552268 40 1 0 1.174540 10.179450 12.455723 41 1 0 1.808392 9.212788 10.266809 42 1 0 5.278503 8.256927 4.810767 43 1 0 5.595313 6.522880 5.016528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845847 4.923951 4.201590 0.000000 5 H 3.744465 5.127336 4.313013 0.981533 0.000000 6 N 7.596768 7.042348 4.061439 4.797128 4.075560 7 N 5.585304 6.056004 4.040713 2.739821 1.910339 8 N 5.634127 6.204703 2.977175 2.938845 2.485781 9 N 2.562885 5.662753 5.326310 4.204121 5.167976 10 N 9.352204 11.781004 12.255299 11.749458 12.726759 11 C 6.837216 6.570869 4.512613 4.002273 3.132727 12 C 6.900969 6.794810 3.014526 4.231890 3.728310 13 C 4.671551 6.140024 2.758007 2.414682 2.476543 14 C 3.356420 4.910985 2.959442 1.379105 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958884 16 C 3.617384 2.337399 3.602746 2.807239 3.190434 17 C 4.738737 1.344633 3.988857 4.125597 4.397085 18 C 5.668580 2.402003 3.558839 5.043933 5.341885 19 C 5.854863 3.583086 2.339857 4.857132 5.126135 20 C 5.130067 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873791 3.238643 2.400725 3.214755 22 C 1.743808 5.045884 4.663674 2.908990 3.875529 23 C 1.714979 6.074132 7.059234 4.514501 5.441476 24 C 2.543203 6.206795 6.650778 4.946318 5.920660 25 C 3.989234 7.223621 7.697044 6.400946 7.377665 26 C 4.705739 8.068746 9.030525 7.372724 8.335943 27 C 6.079597 9.154733 10.070325 8.703364 9.673053 28 C 6.767563 9.480215 9.959088 9.170657 10.148275 29 C 6.299401 8.779523 8.773709 8.418615 9.386710 30 C 4.984027 7.641513 7.564634 7.034949 8.002513 31 C 8.197106 10.736818 11.213657 10.596732 11.574218 32 H 7.352319 6.863060 5.486967 4.584113 3.633214 33 H 7.406519 7.253139 2.737281 4.923388 4.573320 34 H 3.017642 2.587246 4.482194 2.439953 2.839557 35 H 6.318172 2.661427 4.490231 6.026277 6.368980 36 H 3.733872 5.619294 3.029664 3.327213 4.060542 37 H 2.444696 6.689251 8.096384 5.282412 6.154277 38 H 4.431560 8.051964 9.369322 7.234314 8.165386 39 H 6.775511 9.896127 11.083050 9.497805 10.454976 40 H 7.123146 9.273022 8.914095 9.030787 9.980980 41 H 4.918501 7.250250 6.643300 6.581238 7.521418 42 H 5.267628 6.497662 2.224017 3.351869 3.512604 43 H 4.666437 6.967229 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149584 0.000000 10 N 15.699050 14.237253 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602789 13 C 3.608953 2.433214 1.453653 4.892127 12.323470 14 C 4.483230 2.890401 2.442540 3.774919 11.368319 15 C 4.964852 3.796135 3.315161 3.604449 10.972109 16 C 5.587584 4.290218 4.232039 4.024883 11.129092 17 C 6.169071 5.236760 5.156549 4.838940 11.391523 18 C 6.433186 5.900218 5.522795 5.126440 11.274758 19 C 5.689310 5.400401 4.755109 5.072889 11.463730 20 C 4.802986 4.316379 3.554086 4.522564 11.463545 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169099 2.303191 7.766230 24 C 9.310189 7.570329 7.251755 1.377650 6.860313 25 C 10.641274 8.983533 8.579148 2.458612 5.385868 26 C 11.817433 10.044892 9.751988 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694414 11.182794 5.072181 2.591208 29 C 12.202726 10.805768 10.184530 4.219928 3.506298 30 C 10.875596 9.433811 8.845842 2.835775 4.827477 31 C 14.592095 13.098995 12.550707 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345824 14.520985 34 H 5.902433 4.280981 4.497671 4.102289 11.204084 35 H 7.465459 6.981764 6.606083 5.585068 11.054769 36 H 6.046763 4.896586 4.044461 2.566629 9.704419 37 H 10.040464 8.017293 8.055455 3.346257 7.734449 38 H 11.857315 9.960621 9.809582 4.102905 5.626911 39 H 13.960281 12.182546 11.890596 5.843231 3.488283 40 H 12.521949 11.278989 10.552452 4.848529 3.489133 41 H 10.100828 8.806593 8.111372 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123279 43 H 4.151317 2.778063 2.083235 5.078780 12.379519 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144345 2.695855 1.567882 0.000000 16 C 5.116656 5.057505 3.898219 2.589665 1.478454 17 C 5.835202 5.739919 4.984263 3.819894 2.449582 18 C 6.398211 5.872318 5.301033 4.368240 2.816614 19 C 5.875103 4.962057 4.502877 3.884361 2.437482 20 C 4.942805 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024532 4.833312 4.740904 25 C 10.211245 9.655284 7.301249 6.185126 5.972860 26 C 11.292287 10.882476 8.499204 7.339269 7.181653 27 C 12.584961 12.072775 9.697098 8.585154 8.355228 28 C 12.903028 12.175746 9.859112 8.844178 8.507818 29 C 11.977700 11.100389 8.854995 7.920842 7.522750 30 C 10.613763 9.797341 7.528374 6.552866 6.197575 31 C 14.299503 13.511065 11.215555 10.236613 9.863224 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431526 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454259 6.919473 6.345261 5.377746 3.813566 36 H 5.973414 4.902869 2.750882 2.174989 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217629 11.003695 8.618391 7.404166 7.350371 39 H 13.432661 13.014000 10.621109 9.482155 9.287519 40 H 12.408050 11.373876 9.223674 8.393302 7.924310 41 H 9.942567 8.981520 6.797512 5.919176 5.502462 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892958 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742880 4.083293 3.661886 2.647708 22 C 3.118575 4.179302 4.711214 4.633629 3.880058 23 C 4.785103 5.670361 6.419441 6.697103 6.157760 24 C 4.862161 5.630128 6.080274 6.236500 5.774567 25 C 6.107470 6.701671 6.966243 7.141157 6.828470 26 C 7.155362 7.721697 8.096232 8.395794 8.118502 27 C 8.360342 8.825404 9.067405 9.361566 9.174835 28 C 8.658335 9.038445 9.058533 9.245139 9.130739 29 C 7.822605 8.191305 8.069960 8.127816 8.011483 30 C 6.521152 6.990898 6.966067 7.000364 6.782451 31 C 10.017825 10.326247 10.263005 10.451445 10.406325 32 H 5.664168 6.313788 7.002087 6.630675 5.798993 33 H 5.513598 6.103214 5.986539 4.899301 3.914150 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397043 4.403368 3.725540 2.718673 37 H 5.620881 6.455963 7.292194 7.671043 7.171173 38 H 7.190574 7.817567 8.373622 8.754082 8.426612 39 H 9.207538 9.664840 9.977559 10.338994 10.161646 40 H 8.326585 8.617159 8.319147 8.281998 8.232098 41 H 5.995390 6.454482 6.286726 6.171530 5.937188 42 H 4.304574 5.236327 5.258079 4.251395 2.951242 43 H 4.680612 5.870451 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794661 29 C 6.478488 5.512616 4.953629 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911780 33 H 5.010790 6.458562 8.787052 8.609346 9.786124 34 H 2.952530 3.073431 4.322283 4.697463 6.032253 35 H 4.929619 5.373507 6.847097 6.424890 7.131607 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148527 6.475283 6.207029 7.351381 43 H 3.057996 4.073609 6.035688 6.087519 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926234 13.247794 13.643857 12.776477 11.402039 33 H 11.074168 12.194520 12.175158 11.023485 9.775742 34 H 6.937793 8.214771 8.683249 7.987195 6.666999 35 H 8.197050 9.055427 8.979359 8.022875 7.044968 36 H 6.270533 7.329571 7.304659 6.205483 4.916346 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631801 9.740128 9.747518 8.640753 7.374761 43 H 8.487231 9.693057 9.916930 8.980166 7.666343 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073558 5.610191 6.085546 0.000000 35 H 10.098178 8.024366 6.979212 4.187780 0.000000 36 H 8.618727 6.901070 4.882459 3.961572 5.184224 37 H 6.628428 9.736953 9.759678 5.032445 7.664690 38 H 4.579120 11.772937 11.295720 6.813383 8.525213 39 H 2.673591 14.052631 13.176767 8.982361 9.940570 40 H 2.673766 13.255362 11.196558 8.610388 8.216539 41 H 4.593569 10.783052 8.885541 6.287849 6.415457 42 H 11.050043 5.198643 2.576484 4.789560 6.248636 43 H 11.272347 4.796763 3.545950 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633888 2.243084 0.000000 39 H 8.333139 4.693645 2.450829 0.000000 40 H 6.514107 6.336646 4.950902 4.297927 0.000000 41 H 4.097663 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882117 10.717026 8.887292 43 H 3.194338 6.906356 8.550934 10.577568 9.394433 41 42 43 41 H 0.000000 42 H 6.536339 0.000000 43 H 7.010123 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3984114063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000006 -0.000002 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1678 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2225 2132. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000952 0.000000221 -0.000000582 2 9 0.000000464 0.000001894 -0.000000570 3 9 0.000001452 -0.000000059 0.000000649 4 8 -0.000000487 0.000000022 -0.000000073 5 1 -0.000000365 0.000000099 -0.000000285 6 7 0.000000819 -0.000000280 0.000000724 7 7 0.000000058 -0.000000280 0.000000060 8 7 0.000000450 -0.000000345 0.000000551 9 7 -0.000000208 -0.000000239 -0.000000110 10 7 -0.000000688 -0.000000410 0.000000366 11 6 0.000000441 0.000000203 -0.000000120 12 6 0.000000880 -0.000000338 0.000000325 13 6 0.000000320 -0.000000672 0.000000410 14 6 0.000000171 -0.000000211 0.000000138 15 6 0.000000077 0.000000232 0.000000182 16 6 0.000000533 0.000000795 -0.000000094 17 6 0.000001009 0.000001329 -0.000000076 18 6 0.000001232 0.000001277 0.000000062 19 6 0.000001504 0.000000843 0.000000300 20 6 0.000001128 0.000000178 0.000000593 21 6 0.000000029 -0.000000264 0.000000088 22 6 -0.000000396 -0.000000117 -0.000000137 23 6 -0.000001280 -0.000000034 -0.000000535 24 6 -0.000000678 -0.000000102 -0.000000303 25 6 -0.000000753 -0.000000257 -0.000000259 26 6 -0.000001300 -0.000000132 -0.000000398 27 6 -0.000001154 -0.000000127 -0.000000509 28 6 -0.000000658 -0.000000292 -0.000000031 29 6 -0.000000242 -0.000000656 0.000000179 30 6 -0.000000187 -0.000000230 0.000000145 31 6 -0.000000540 -0.000000764 -0.000000827 32 1 0.000000203 0.000000285 0.000000011 33 1 0.000001240 -0.000000685 0.000000851 34 1 -0.000000093 0.000001110 -0.000000408 35 1 0.000001491 0.000001595 0.000000013 36 1 0.000000382 -0.000000589 0.000000362 37 1 -0.000001567 0.000000162 -0.000000780 38 1 -0.000001601 0.000000058 -0.000000780 39 1 -0.000001548 -0.000000116 -0.000000703 40 1 0.000000226 -0.000000683 0.000000337 41 1 0.000000150 -0.000000526 0.000000270 42 1 0.000000609 -0.000000876 0.000000625 43 1 -0.000000169 -0.000001017 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 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 0.000000464 RMS 0.000000100 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.37D-11 DEPred=-1.05D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.57794638D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.06607 0.93393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00001 -0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 -0.00001 0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00001 0.00001 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00001 0.00001 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00001 0.00001 -0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00001 0.00001 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00001 0.00001 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00001 -0.00001 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36163 -0.00000 0.00001 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00001 0.00000 -2.85305 D48 0.30298 0.00000 0.00001 -0.00001 0.00000 0.30299 D49 -0.25772 0.00000 0.00001 -0.00001 0.00000 -0.25772 D50 2.89831 -0.00000 0.00001 -0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00001 -0.00001 0.00000 2.32127 D52 -0.80589 0.00000 0.00001 -0.00001 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00001 0.00001 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00001 0.00001 -0.00000 3.04262 D55 -2.52024 0.00000 -0.00001 0.00001 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00001 0.00001 -0.00000 0.49110 D57 1.19205 -0.00000 -0.00002 0.00001 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00002 0.00001 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56660 -0.00000 -0.00001 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00002 0.00002 -0.00000 -0.09140 D76 3.02311 -0.00000 -0.00002 0.00002 -0.00000 3.02311 D77 1.24751 -0.00000 -0.00002 0.00001 -0.00000 1.24751 D78 -1.92116 -0.00000 -0.00002 0.00001 -0.00000 -1.92116 D79 -2.68797 -0.00000 -0.00001 0.00001 -0.00000 -2.68797 D80 0.42654 -0.00000 -0.00002 0.00001 -0.00000 0.42654 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14148 -0.00000 -0.00001 -0.00001 -0.00002 -3.14151 D86 0.00010 -0.00000 -0.00002 -0.00001 -0.00002 0.00008 D87 -0.00057 -0.00000 -0.00002 -0.00001 -0.00003 -0.00059 D88 3.14102 -0.00000 -0.00002 -0.00001 -0.00003 3.14099 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.704618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276430 7.318767 2 9 0 -1.124398 7.878741 3.771781 3 9 0 3.833954 9.718394 3.960077 4 8 0 3.139066 5.677518 4.877576 5 1 0 3.376400 5.429721 3.957970 6 7 0 5.319148 7.406060 0.969659 7 7 0 4.495483 6.001703 2.519260 8 7 0 4.997227 7.112987 3.110241 9 7 0 2.016847 7.547579 8.471756 10 7 0 -0.447717 9.373969 15.437926 11 6 0 4.708866 6.227694 1.237353 12 6 0 5.478514 7.936194 2.169393 13 6 0 4.933971 7.260227 4.555034 14 6 0 3.530278 6.987445 5.059164 15 6 0 2.380743 8.044586 4.920331 16 6 0 1.044461 7.520411 4.566191 17 6 0 0.090690 8.348058 4.105460 18 6 0 0.283332 9.778613 4.194154 19 6 0 1.558824 10.217534 4.182723 20 6 0 2.589562 9.395966 4.384084 21 6 0 3.039336 7.615309 6.291260 22 6 0 2.290207 6.928039 7.363106 23 6 0 1.089565 5.482285 8.895305 24 6 0 1.332996 6.743722 9.357239 25 6 0 0.942551 7.293525 10.668599 26 6 0 0.246986 6.522278 11.606567 27 6 0 -0.112711 7.051919 12.832796 28 6 0 0.221294 8.374066 13.142937 29 6 0 0.915891 9.154790 12.215092 30 6 0 1.270462 8.614398 10.990968 31 6 0 -0.148962 8.927365 14.412673 32 1 0 4.414227 5.518380 0.477266 33 1 0 5.925172 8.892189 2.399019 34 1 0 0.837590 6.466787 4.694187 35 1 0 -0.579313 10.398822 4.431526 36 1 0 3.646347 8.420468 6.691202 37 1 0 0.579831 4.667488 9.386904 38 1 0 -0.019666 5.495942 11.383324 39 1 0 -0.651341 6.446361 13.552253 40 1 0 1.174588 10.179434 12.455746 41 1 0 1.808434 9.212774 10.266829 42 1 0 5.278499 8.256935 4.810769 43 1 0 5.595314 6.522889 5.016532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952155 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127332 4.313013 0.981533 0.000000 6 N 7.596768 7.042343 4.061440 4.797128 4.075560 7 N 5.585304 6.056000 4.040714 2.739821 1.910339 8 N 5.634127 6.204700 2.977175 2.938845 2.485782 9 N 2.562885 5.662760 5.326309 4.204121 5.167976 10 N 9.352204 11.781025 12.255299 11.749458 12.726758 11 C 6.837216 6.570863 4.512614 4.002273 3.132727 12 C 6.900969 6.794806 3.014526 4.231890 3.728310 13 C 4.671551 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959442 1.379105 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958883 16 C 3.617382 2.337399 3.602746 2.807238 3.190432 17 C 4.738737 1.344633 3.988858 4.125596 4.397082 18 C 5.668580 2.402002 3.558839 5.043933 5.341882 19 C 5.854864 3.583086 2.339856 4.857132 5.126134 20 C 5.130066 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045887 4.663672 2.908990 3.875529 23 C 1.714979 6.074136 7.059233 4.514501 5.441476 24 C 2.543202 6.206802 6.650777 4.946318 5.920660 25 C 3.989234 7.223632 7.697043 6.400945 7.377665 26 C 4.705739 8.068739 9.030521 7.372724 8.335943 27 C 6.079597 9.154733 10.070322 8.703364 9.673053 28 C 6.767562 9.480232 9.959088 9.170657 10.148275 29 C 6.299401 8.779555 8.773711 8.418614 9.386710 30 C 4.984026 7.641545 7.564636 7.034948 8.002512 31 C 8.197106 10.736837 11.213657 10.596731 11.574218 32 H 7.352318 6.863053 5.486968 4.584113 3.633214 33 H 7.406520 7.253137 2.737282 4.923388 4.573320 34 H 3.017640 2.587245 4.482194 2.439953 2.839556 35 H 6.318173 2.661426 4.490231 6.026277 6.368978 36 H 3.733872 5.619296 3.029662 3.327213 4.060542 37 H 2.444696 6.689256 8.096383 5.282412 6.154277 38 H 4.431560 8.051940 9.369316 7.234315 8.165386 39 H 6.775511 9.896116 11.083046 9.497806 10.454976 40 H 7.123146 9.273067 8.914100 9.030785 9.980980 41 H 4.918500 7.250296 6.643305 6.581236 7.521417 42 H 5.267628 6.497662 2.224016 3.351869 3.512604 43 H 4.666438 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149584 0.000000 10 N 15.699050 14.237252 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602788 13 C 3.608953 2.433214 1.453653 4.892126 12.323466 14 C 4.483229 2.890401 2.442540 3.774919 11.368318 15 C 4.964852 3.796135 3.315161 3.604450 10.972113 16 C 5.587582 4.290216 4.232038 4.024886 11.129101 17 C 6.169067 5.236756 5.156546 4.838946 11.391540 18 C 6.433181 5.900214 5.522792 5.126448 11.274777 19 C 5.689306 5.400398 4.755107 5.072894 11.463744 20 C 4.802985 4.316379 3.554085 4.522566 11.463550 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169099 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983533 8.579148 2.458612 5.385868 26 C 11.817433 10.044893 9.751989 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233059 11.694413 11.182792 5.072181 2.591208 29 C 12.202725 10.805767 10.184527 4.219928 3.506298 30 C 10.875595 9.433810 8.845839 2.835775 4.827477 31 C 14.592095 13.098994 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902433 4.280981 4.497671 4.102290 11.204091 35 H 7.465454 6.981760 6.606081 5.585077 11.054795 36 H 6.046763 4.896586 4.044461 2.566628 9.704417 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960622 9.809585 4.102905 5.626911 39 H 13.960280 12.182547 11.890598 5.843231 3.488283 40 H 12.521948 11.278987 10.552447 4.848529 3.489133 41 H 10.100827 8.806591 8.111367 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123275 43 H 4.151318 2.778063 2.083235 5.078779 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144345 2.695855 1.567882 0.000000 16 C 5.116654 5.057504 3.898219 2.589665 1.478453 17 C 5.835197 5.739916 4.984262 3.819894 2.449582 18 C 6.398206 5.872315 5.301032 4.368240 2.816614 19 C 5.875099 4.962054 4.502877 3.884361 2.437482 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024532 4.833312 4.740905 25 C 10.211245 9.655284 7.301248 6.185126 5.972862 26 C 11.292287 10.882477 8.499207 7.339269 7.181650 27 C 12.584960 12.072775 9.697099 8.585154 8.355226 28 C 12.903028 12.175745 9.859109 8.844177 8.507821 29 C 11.977700 11.100387 8.854989 7.920840 7.522758 30 C 10.613763 9.797339 7.528368 6.552865 6.197583 31 C 14.299502 13.511063 11.215552 10.236612 9.863228 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431526 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454253 6.919470 6.345261 5.377747 3.813566 36 H 5.973413 4.902868 2.750882 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217629 11.003697 8.618397 7.404167 7.350362 39 H 13.432661 13.014001 10.621113 9.482155 9.287514 40 H 12.408050 11.373873 9.223665 8.393301 7.924321 41 H 9.942567 8.981516 6.797502 5.919174 5.502476 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118576 4.179305 4.711218 4.633631 3.880058 23 C 4.785104 5.670364 6.419445 6.697106 6.157761 24 C 4.862164 5.630134 6.080280 6.236505 5.774568 25 C 6.107475 6.701680 6.966253 7.141164 6.828473 26 C 7.155356 7.721691 8.096228 8.395791 8.118498 27 C 8.360339 8.825403 9.067405 9.361565 9.174833 28 C 8.658342 9.038458 9.058549 9.245150 9.130743 29 C 7.822622 8.191332 8.069990 8.127838 8.011494 30 C 6.521168 6.990924 6.966097 7.000386 6.782462 31 C 10.017833 10.326262 10.263023 10.451457 10.406330 32 H 5.664165 6.313782 7.002081 6.630671 5.798992 33 H 5.513598 6.103213 5.986536 4.899300 3.914150 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725542 2.718673 37 H 5.620883 6.455967 7.292199 7.671046 7.171174 38 H 7.190559 7.817548 8.373604 8.754069 8.426602 39 H 9.207531 9.664831 9.977551 10.338988 10.161641 40 H 8.326609 8.617196 8.319189 8.282029 8.232114 41 H 5.995417 6.454522 6.286772 6.171564 5.937206 42 H 4.304575 5.236327 5.258080 4.251396 2.951243 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794661 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911780 33 H 5.010790 6.458562 8.787052 8.609346 9.786123 34 H 2.952529 3.073431 4.322283 4.697465 6.032256 35 H 4.929622 5.373513 6.847103 6.424899 7.131621 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207029 7.351380 43 H 3.057996 4.073609 6.035687 6.087517 7.361247 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643857 12.776478 11.402040 33 H 11.074169 12.194520 12.175157 11.023482 9.775740 34 H 6.937787 8.214767 8.683254 7.987209 6.667012 35 H 8.197047 9.055429 8.979381 8.022914 7.045006 36 H 6.270534 7.329571 7.304658 6.205480 4.916343 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631803 9.740129 9.747516 8.640746 7.374754 43 H 8.487236 9.693059 9.916925 8.980154 7.666331 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073564 5.610191 6.085546 0.000000 35 H 10.098202 8.024359 6.979209 4.187780 0.000000 36 H 8.618726 6.901069 4.882459 3.961572 5.184228 37 H 6.628427 9.736953 9.759678 5.032446 7.664697 38 H 4.579120 11.772935 11.295722 6.813367 8.525193 39 H 2.673591 14.052630 13.176768 8.982352 9.940562 40 H 2.673766 13.255364 11.196554 8.610407 8.216593 41 H 4.593569 10.783054 8.885536 6.287871 6.415513 42 H 11.050040 5.198643 2.576485 4.789561 6.248637 43 H 11.272342 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633892 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514102 6.336646 4.950902 4.297927 0.000000 41 H 4.097656 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882123 10.717029 8.887281 43 H 3.194339 6.906355 8.550945 10.577575 9.394416 41 42 43 41 H 0.000000 42 H 6.536328 0.000000 43 H 7.010105 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982454972 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 907 272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1212 343. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000111 -0.000000530 2 9 0.000000704 0.000001960 -0.000000454 3 9 0.000001286 -0.000000140 0.000000671 4 8 -0.000000479 0.000000017 -0.000000155 5 1 -0.000000387 0.000000102 -0.000000229 6 7 0.000000869 -0.000000191 0.000000506 7 7 0.000000091 -0.000000085 0.000000074 8 7 0.000000412 -0.000000454 0.000000412 9 7 -0.000000270 -0.000000178 0.000000034 10 7 -0.000000691 -0.000000474 0.000000128 11 6 0.000000345 0.000000054 0.000000071 12 6 0.000000886 -0.000000392 0.000000595 13 6 0.000000286 -0.000000658 0.000000359 14 6 0.000000169 -0.000000268 0.000000075 15 6 0.000000465 0.000000302 0.000000163 16 6 0.000000377 0.000000826 -0.000000190 17 6 0.000000594 0.000001416 -0.000000227 18 6 0.000001289 0.000001243 0.000000128 19 6 0.000001504 0.000000725 0.000000398 20 6 0.000001226 0.000000382 0.000000418 21 6 0.000000101 -0.000000249 0.000000113 22 6 -0.000000411 -0.000000177 -0.000000129 23 6 -0.000001217 0.000000047 -0.000000561 24 6 -0.000000700 -0.000000165 -0.000000322 25 6 -0.000000721 -0.000000242 -0.000000263 26 6 -0.000001210 -0.000000134 -0.000000451 27 6 -0.000001150 -0.000000203 -0.000000485 28 6 -0.000000675 -0.000000359 -0.000000128 29 6 -0.000000249 -0.000000548 0.000000100 30 6 -0.000000224 -0.000000321 0.000000079 31 6 -0.000000601 -0.000000610 -0.000000401 32 1 0.000000192 0.000000299 -0.000000032 33 1 0.000001256 -0.000000667 0.000000839 34 1 -0.000000100 0.000000944 -0.000000413 35 1 0.000001529 0.000001573 0.000000078 36 1 0.000000387 -0.000000549 0.000000390 37 1 -0.000001553 0.000000186 -0.000000806 38 1 -0.000001545 0.000000036 -0.000000746 39 1 -0.000001514 -0.000000127 -0.000000670 40 1 0.000000160 -0.000000647 0.000000325 41 1 0.000000111 -0.000000501 0.000000255 42 1 0.000000607 -0.000000873 0.000000633 43 1 -0.000000160 -0.000001012 0.000000347 ------------------------------------------------------------------- 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 0.000000230 RMS 0.000000026 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=-3.70D-11 R= 5.03D-01 Trust test= 5.03D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.95560952D-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: 0.89093 0.10907 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00000 -2.07981 D59 -0.21469 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 0.00000 0.00000 -0.00001 -0.00001 -0.09141 D76 3.02311 -0.00000 0.00000 -0.00001 -0.00001 3.02310 D77 1.24751 0.00000 0.00000 -0.00001 -0.00001 1.24750 D78 -1.92116 -0.00000 0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68797 0.00000 0.00000 -0.00001 -0.00001 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14151 0.00000 0.00000 0.00000 0.00001 -3.14150 D86 0.00008 0.00000 0.00000 0.00000 0.00001 0.00008 D87 -0.00059 0.00000 0.00000 0.00000 0.00001 -0.00059 D88 3.14099 0.00000 0.00000 0.00000 0.00000 3.14100 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.011964D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732436 5.276437 7.318762 2 9 0 -1.124394 7.878735 3.771757 3 9 0 3.833954 9.718396 3.960081 4 8 0 3.139064 5.677520 4.877579 5 1 0 3.376401 5.429722 3.957973 6 7 0 5.319154 7.406059 0.969666 7 7 0 4.495489 6.001702 2.519266 8 7 0 4.997230 7.112987 3.110247 9 7 0 2.016841 7.547582 8.471757 10 7 0 -0.447696 9.373960 15.437939 11 6 0 4.708873 6.227692 1.237360 12 6 0 5.478516 7.936194 2.169399 13 6 0 4.933970 7.260229 4.555040 14 6 0 3.530275 6.987447 5.059166 15 6 0 2.380739 8.044588 4.920328 16 6 0 1.044459 7.520411 4.566182 17 6 0 0.090690 8.348055 4.105442 18 6 0 0.283330 9.778610 4.194132 19 6 0 1.558822 10.217533 4.182709 20 6 0 2.589559 9.395967 4.384079 21 6 0 3.039327 7.615313 6.291259 22 6 0 2.290197 6.928044 7.363104 23 6 0 1.089551 5.482290 8.895302 24 6 0 1.332989 6.743725 9.357239 25 6 0 0.942550 7.293525 10.668602 26 6 0 0.246989 6.522276 11.606571 27 6 0 -0.112702 7.051916 12.832802 28 6 0 0.221304 8.374062 13.142944 29 6 0 0.915897 9.154788 12.215098 30 6 0 1.270462 8.614398 10.990971 31 6 0 -0.148946 8.927358 14.412683 32 1 0 4.414238 5.518376 0.477273 33 1 0 5.925172 8.892191 2.399025 34 1 0 0.837588 6.466787 4.694180 35 1 0 -0.579317 10.398819 4.431496 36 1 0 3.646337 8.420473 6.691202 37 1 0 0.579815 4.667494 9.386899 38 1 0 -0.019663 5.495941 11.383327 39 1 0 -0.651329 6.446356 13.552261 40 1 0 1.174594 10.179431 12.455753 41 1 0 1.808430 9.212776 10.266831 42 1 0 5.278497 8.256937 4.810775 43 1 0 5.595311 6.522891 5.016541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127328 4.313013 0.981533 0.000000 6 N 7.596766 7.042333 4.061441 4.797127 4.075559 7 N 5.585305 6.055995 4.040716 2.739821 1.910339 8 N 5.634127 6.204696 2.977177 2.938845 2.485781 9 N 2.562885 5.662775 5.326307 4.204120 5.167976 10 N 9.352203 11.781062 12.255301 11.749456 12.726757 11 C 6.837215 6.570854 4.512617 4.002272 3.132726 12 C 6.900969 6.794798 3.014526 4.231889 3.728309 13 C 4.671553 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617378 2.337399 3.602746 2.807237 3.190430 17 C 4.738733 1.344633 3.988858 4.125595 4.397079 18 C 5.668578 2.402002 3.558839 5.043932 5.341880 19 C 5.854861 3.583086 2.339856 4.857131 5.126132 20 C 5.130063 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045892 4.663670 2.908989 3.875528 23 C 1.714979 6.074143 7.059231 4.514500 5.441476 24 C 2.543202 6.206818 6.650775 4.946317 5.920659 25 C 3.989234 7.223656 7.697043 6.400944 7.377664 26 C 4.705738 8.068766 9.030521 7.372723 8.335943 27 C 6.079597 9.154764 10.070323 8.703363 9.673052 28 C 6.767562 9.480264 9.959089 9.170656 10.148274 29 C 6.299401 8.779585 8.773712 8.418613 9.386709 30 C 4.984027 7.641570 7.564636 7.034947 8.002512 31 C 8.197106 10.736872 11.213658 10.596729 11.574217 32 H 7.352317 6.863043 5.486971 4.584112 3.633213 33 H 7.406519 7.253129 2.737280 4.923387 4.573319 34 H 3.017634 2.587245 4.482195 2.439952 2.839555 35 H 6.318172 2.661426 4.490231 6.026277 6.368976 36 H 3.733873 5.619298 3.029657 3.327213 4.060541 37 H 2.444696 6.689262 8.096381 5.282412 6.154277 38 H 4.431560 8.051965 9.369316 7.234313 8.165385 39 H 6.775511 9.896149 11.083046 9.497804 10.454975 40 H 7.123146 9.273098 8.914101 9.030784 9.980979 41 H 4.918501 7.250319 6.643305 6.581235 7.521417 42 H 5.267630 6.497662 2.224015 3.351869 3.512603 43 H 4.666441 6.967226 3.798649 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149583 0.000000 10 N 15.699049 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602785 13 C 3.608953 2.433214 1.453653 4.892124 12.323461 14 C 4.483228 2.890402 2.442540 3.774918 11.368317 15 C 4.964850 3.796136 3.315162 3.604453 10.972120 16 C 5.587577 4.290215 4.232037 4.024895 11.129118 17 C 6.169058 5.236752 5.156543 4.838959 11.391569 18 C 6.433172 5.900211 5.522789 5.126462 11.274810 19 C 5.689300 5.400397 4.755105 5.072904 11.463767 20 C 4.802983 4.316379 3.554085 4.522570 11.463561 21 C 5.793164 4.353398 3.768892 2.409281 9.945548 22 C 7.090778 5.402239 5.044703 1.299100 8.870261 23 C 9.187281 7.247346 7.169099 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579146 2.458612 5.385868 26 C 11.817431 10.044892 9.751987 3.743086 4.826393 27 C 13.052375 11.344928 10.983770 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202724 10.805766 10.184525 4.219928 3.506298 30 C 10.875594 9.433809 8.845837 2.835775 4.827476 31 C 14.592094 13.098993 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345822 14.520980 34 H 5.902429 4.280980 4.497670 4.102297 11.204105 35 H 7.465443 6.981756 6.606078 5.585096 11.054839 36 H 6.046762 4.896587 4.044461 2.566626 9.704415 37 H 10.040463 8.017293 8.055455 3.346257 7.734448 38 H 11.857313 9.960621 9.809583 4.102905 5.626911 39 H 13.960279 12.182545 11.890595 5.843231 3.488283 40 H 12.521948 11.278986 10.552445 4.848529 3.489133 41 H 10.100826 8.806591 8.111365 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954227 12.123269 43 H 4.151319 2.778062 2.083235 5.078775 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720760 4.144344 2.695856 1.567883 0.000000 16 C 5.116650 5.057500 3.898219 2.589665 1.478453 17 C 5.835190 5.739909 4.984261 3.819894 2.449582 18 C 6.398199 5.872308 5.301032 4.368240 2.816614 19 C 5.875095 4.962049 4.502877 3.884361 2.437483 20 C 4.942803 3.921966 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687383 23 C 8.502893 8.397764 6.064528 4.789423 4.902342 24 C 8.808821 8.382865 6.024530 4.833311 4.740908 25 C 10.211244 9.655282 7.301245 6.185125 5.972867 26 C 11.292286 10.882475 8.499203 7.339269 7.181655 27 C 12.584960 12.072773 9.697094 8.585153 8.355232 28 C 12.903028 12.175743 9.859104 8.844177 8.507828 29 C 11.977700 11.100385 8.854985 7.920840 7.522764 30 C 10.613763 9.797337 7.528364 6.552865 6.197589 31 C 14.299502 13.511061 11.215547 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879963 4.054619 4.431524 34 H 5.195539 5.483785 4.174836 2.766743 2.218538 35 H 7.454245 6.919462 6.345262 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001985 5.728584 5.882036 38 H 11.217628 11.003695 8.618393 7.404166 7.350367 39 H 13.432660 13.013999 10.621108 9.482154 9.287521 40 H 12.408050 11.373871 9.223660 8.393300 7.924328 41 H 9.942567 8.981515 6.797499 5.919173 5.502481 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083297 3.661889 2.647708 22 C 3.118579 4.179310 4.711223 4.633634 3.880058 23 C 4.785107 5.670370 6.419451 6.697110 6.157761 24 C 4.862172 5.630147 6.080295 6.236514 5.774572 25 C 6.107486 6.701699 6.966274 7.141178 6.828479 26 C 7.155369 7.721712 8.096251 8.395806 8.118505 27 C 8.360354 8.825427 9.067432 9.361584 9.174841 28 C 8.658357 9.038484 9.058578 9.245170 9.130752 29 C 7.822636 8.191356 8.070018 8.127857 8.011502 30 C 6.521181 6.990945 6.966121 7.000402 6.782469 31 C 10.017849 10.326289 10.263054 10.451479 10.406340 32 H 5.664162 6.313775 7.002073 6.630666 5.798991 33 H 5.513593 6.103206 5.986529 4.899293 3.914147 34 H 1.081343 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718672 37 H 5.620884 6.455972 7.292204 7.671049 7.171174 38 H 7.190570 7.817567 8.373625 8.754083 8.426608 39 H 9.207546 9.664856 9.977579 10.339006 10.161649 40 H 8.326623 8.617220 8.319218 8.282049 8.232124 41 H 5.995428 6.454541 6.286794 6.171579 5.937213 42 H 4.304576 5.236328 5.258082 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478891 10.911780 33 H 5.010789 6.458561 8.787051 8.609344 9.786121 34 H 2.952529 3.073432 4.322284 4.697471 6.032265 35 H 4.929626 5.373520 6.847112 6.424918 7.131649 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759963 4.148527 6.475283 6.207027 7.351376 43 H 3.057997 4.073608 6.035686 6.087513 7.361240 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643858 12.776479 11.402040 33 H 11.074167 12.194517 12.175154 11.023479 9.775737 34 H 6.937797 8.214779 8.683267 7.987220 6.667022 35 H 8.197077 9.055465 8.979419 8.022951 7.045038 36 H 6.270532 7.329569 7.304655 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631800 9.740125 9.747511 8.640742 7.374751 43 H 8.487228 9.693050 9.916916 8.980146 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073578 5.610188 6.085543 0.000000 35 H 10.098244 8.024350 6.979201 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184233 37 H 6.628427 9.736952 9.759677 5.032446 7.664705 38 H 4.579120 11.772935 11.295720 6.813377 8.525221 39 H 2.673591 14.052630 13.176765 8.982365 9.940599 40 H 2.673766 13.255365 11.196551 8.610419 8.216632 41 H 4.593569 10.783055 8.885534 6.287880 6.415542 42 H 11.050034 5.198644 2.576485 4.789562 6.248640 43 H 11.272331 4.796763 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633889 2.243084 0.000000 39 H 8.333138 4.693645 2.450829 0.000000 40 H 6.514100 6.336645 4.950902 4.297927 0.000000 41 H 4.097654 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882120 10.717024 8.887277 43 H 3.194340 6.906354 8.550938 10.577565 9.394408 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010099 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979704784 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000012 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1149 254. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000975 0.000000078 -0.000000492 2 9 0.000000539 0.000001901 -0.000000468 3 9 0.000001372 -0.000000094 0.000000648 4 8 -0.000000428 -0.000000006 -0.000000233 5 1 -0.000000404 0.000000046 -0.000000214 6 7 0.000000877 -0.000000123 0.000000459 7 7 0.000000015 -0.000000136 0.000000072 8 7 0.000000423 -0.000000391 0.000000328 9 7 -0.000000294 -0.000000270 -0.000000073 10 7 -0.000000636 -0.000000610 -0.000000231 11 6 0.000000357 0.000000058 0.000000191 12 6 0.000000937 -0.000000474 0.000000588 13 6 0.000000234 -0.000000677 0.000000408 14 6 -0.000000031 -0.000000204 0.000000103 15 6 0.000000498 0.000000271 0.000000069 16 6 0.000000372 0.000000920 -0.000000195 17 6 0.000000878 0.000001305 -0.000000154 18 6 0.000001307 0.000001318 0.000000143 19 6 0.000001509 0.000000809 0.000000413 20 6 0.000001064 0.000000242 0.000000369 21 6 0.000000091 -0.000000233 0.000000184 22 6 -0.000000278 -0.000000118 -0.000000083 23 6 -0.000001126 0.000000063 -0.000000566 24 6 -0.000000757 -0.000000086 -0.000000276 25 6 -0.000000720 -0.000000209 -0.000000240 26 6 -0.000001153 -0.000000107 -0.000000560 27 6 -0.000001198 -0.000000263 -0.000000483 28 6 -0.000000686 -0.000000427 -0.000000211 29 6 -0.000000168 -0.000000442 0.000000044 30 6 -0.000000237 -0.000000483 0.000000025 31 6 -0.000000711 -0.000000379 0.000000165 32 1 0.000000188 0.000000323 -0.000000030 33 1 0.000001245 -0.000000665 0.000000853 34 1 -0.000000093 0.000000991 -0.000000442 35 1 0.000001534 0.000001578 0.000000127 36 1 0.000000364 -0.000000559 0.000000397 37 1 -0.000001582 0.000000156 -0.000000802 38 1 -0.000001569 0.000000038 -0.000000743 39 1 -0.000001548 -0.000000117 -0.000000660 40 1 0.000000159 -0.000000648 0.000000345 41 1 0.000000132 -0.000000495 0.000000260 42 1 0.000000602 -0.000000851 0.000000620 43 1 -0.000000103 -0.000001034 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000039 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-3.71220451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00785 D4 3.13998 -0.00000 0.00000 0.00001 0.00001 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 0.00000 0.00002 0.00002 0.09528 D25 -1.97484 0.00000 0.00000 0.00002 0.00002 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45041 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00001 0.00001 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19206 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07979 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00003 0.00003 -0.09138 D76 3.02310 0.00000 0.00000 0.00003 0.00003 3.02313 D77 1.24750 0.00000 0.00000 0.00003 0.00003 1.24753 D78 -1.92117 0.00000 0.00000 0.00003 0.00003 -1.92114 D79 -2.68798 -0.00000 0.00000 0.00003 0.00003 -2.68795 D80 0.42653 0.00000 0.00000 0.00003 0.00003 0.42656 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00001 -0.00001 3.14002 D84 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D85 -3.14150 -0.00000 0.00000 -0.00009 -0.00009 -3.14159 D86 0.00008 -0.00000 0.00000 -0.00009 -0.00009 -0.00000 D87 -0.00059 -0.00000 0.00000 -0.00009 -0.00009 -0.00068 D88 3.14100 -0.00000 0.00000 -0.00009 -0.00009 3.14091 D89 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D100 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.233392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732513 5.276413 7.318787 2 9 0 -1.124410 7.878713 3.771837 3 9 0 3.833933 9.718394 3.960058 4 8 0 3.139084 5.677516 4.877576 5 1 0 3.376411 5.429722 3.957967 6 7 0 5.319134 7.406069 0.969643 7 7 0 4.495475 6.001714 2.519248 8 7 0 4.997222 7.112998 3.110226 9 7 0 2.016858 7.547579 8.471755 10 7 0 -0.447760 9.373986 15.437902 11 6 0 4.708852 6.227704 1.237341 12 6 0 5.478506 7.936204 2.169375 13 6 0 4.933976 7.260239 4.555020 14 6 0 3.530289 6.987446 5.059161 15 6 0 2.380746 8.044580 4.920338 16 6 0 1.044462 7.520396 4.566216 17 6 0 0.090680 8.348038 4.105498 18 6 0 0.283315 9.778594 4.194191 19 6 0 1.558804 10.217522 4.182741 20 6 0 2.589550 9.395960 4.384086 21 6 0 3.039354 7.615307 6.291261 22 6 0 2.290235 6.928033 7.363112 23 6 0 1.089615 5.482271 8.895321 24 6 0 1.333018 6.743718 9.357243 25 6 0 0.942557 7.293526 10.668596 26 6 0 0.246917 6.522306 11.606529 27 6 0 -0.112792 7.051951 12.832753 28 6 0 0.221275 8.374076 13.142922 29 6 0 0.915944 9.154774 12.215110 30 6 0 1.270527 8.614378 10.990991 31 6 0 -0.148994 8.927379 14.412653 32 1 0 4.414210 5.518389 0.477255 33 1 0 5.925166 8.892199 2.398998 34 1 0 0.837600 6.466771 4.694214 35 1 0 -0.579330 10.398797 4.431578 36 1 0 3.646364 8.420469 6.691198 37 1 0 0.579902 4.667467 9.386929 38 1 0 -0.019791 5.495990 11.383261 39 1 0 -0.651482 6.446414 13.552183 40 1 0 1.174687 10.179401 12.455786 41 1 0 1.808554 9.212734 10.266877 42 1 0 5.278497 8.256950 4.810751 43 1 0 5.595329 6.522907 5.016513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245458 0.000000 3 F 5.952161 5.291977 0.000000 4 O 2.845846 4.923952 4.201589 0.000000 5 H 3.744465 5.127337 4.313008 0.981533 0.000000 6 N 7.596771 7.042368 4.061435 4.797130 4.075562 7 N 5.585302 6.056006 4.040703 2.739819 1.910338 8 N 5.634124 6.204710 2.977170 2.938845 2.485782 9 N 2.562885 5.662724 5.326313 4.204123 5.167977 10 N 9.352203 11.780949 12.255301 11.749460 12.726760 11 C 6.837217 6.570878 4.512604 4.002273 3.132727 12 C 6.900971 6.794828 3.014526 4.231893 3.728313 13 C 4.671546 6.140026 2.758007 2.414682 2.476544 14 C 3.356418 4.910986 2.959444 1.379104 1.913847 15 C 3.719612 3.692247 2.415687 2.485939 2.958883 16 C 3.617392 2.337399 3.602745 2.807239 3.190434 17 C 4.738747 1.344633 3.988856 4.125598 4.397085 18 C 5.668590 2.402003 3.558839 5.043934 5.341884 19 C 5.854871 3.583086 2.339857 4.857132 5.126133 20 C 5.130073 4.058372 1.353608 3.791088 4.065928 21 C 2.869506 4.873788 3.238648 2.400726 3.214756 22 C 1.743808 5.045874 4.663678 2.908991 3.875530 23 C 1.714979 6.074121 7.059239 4.514501 5.441477 24 C 2.543203 6.206765 6.650781 4.946319 5.920661 25 C 3.989234 7.223578 7.697046 6.400947 7.377666 26 C 4.705739 8.068630 9.030515 7.372728 8.335945 27 C 6.079597 9.154622 10.070316 8.703368 9.673055 28 C 6.767562 9.480163 9.959090 9.170659 10.148276 29 C 6.299400 8.779536 8.773723 8.418615 9.386710 30 C 4.984026 7.641539 7.564649 7.034949 8.002513 31 C 8.197106 10.736764 11.213659 10.596733 11.574219 32 H 7.352320 6.863068 5.486955 4.584113 3.633213 33 H 7.406522 7.253161 2.737290 4.923391 4.573323 34 H 3.017649 2.587246 4.482193 2.439954 2.839558 35 H 6.318181 2.661427 4.490231 6.026277 6.368980 36 H 3.733869 5.619293 3.029673 3.327214 4.060542 37 H 2.444696 6.689248 8.096389 5.282412 6.154277 38 H 4.431561 8.051791 9.369303 7.234320 8.165389 39 H 6.775511 9.895975 11.083035 9.497810 10.454978 40 H 7.123146 9.273078 8.914118 9.030785 9.980980 41 H 4.918500 7.250341 6.643329 6.581234 7.521417 42 H 5.267622 6.497662 2.224019 3.351869 3.512604 43 H 4.666428 6.967231 3.798651 2.601370 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630654 6.149587 0.000000 10 N 15.699054 14.237254 13.664973 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200974 14.602796 13 C 3.608953 2.433214 1.453653 4.892132 12.323479 14 C 4.483232 2.890399 2.442540 3.774920 11.368320 15 C 4.964858 3.796131 3.315162 3.604440 10.972097 16 C 5.587596 4.290217 4.232043 4.024864 11.129065 17 C 6.169087 5.236759 5.156554 4.838915 11.391482 18 C 6.433200 5.900216 5.522798 5.126417 11.274715 19 C 5.689319 5.400396 4.755110 5.072874 11.463703 20 C 4.802991 4.316373 3.554085 4.522557 11.463532 21 C 5.793169 4.353396 3.768892 2.409281 9.945549 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247345 7.169100 2.303191 7.766230 24 C 9.310192 7.570329 7.251757 1.377650 6.860313 25 C 10.641277 8.983533 8.579152 2.458612 5.385868 26 C 11.817436 10.044896 9.751999 3.743086 4.826393 27 C 13.052379 11.344933 10.983783 4.878459 3.505831 28 C 13.233062 11.694415 11.182798 5.072181 2.591208 29 C 12.202729 10.805765 10.184527 4.219928 3.506298 30 C 10.875599 9.433808 8.845838 2.835775 4.827477 31 C 14.592099 13.098996 12.550712 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196460 33 H 2.149166 3.226977 2.128962 7.345832 14.520995 34 H 5.902446 4.280982 4.497676 4.102269 11.204056 35 H 7.465474 6.981761 6.606087 5.585040 11.054714 36 H 6.046765 4.896584 4.044461 2.566634 9.704425 37 H 10.040467 8.017292 8.055454 3.346257 7.734448 38 H 11.857317 9.960628 9.809600 4.102905 5.626911 39 H 13.960283 12.182552 11.890612 5.843231 3.488282 40 H 12.521952 11.278984 10.552444 4.848529 3.489133 41 H 10.100831 8.806586 8.111359 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954235 12.123289 43 H 4.151316 2.778067 2.083236 5.078789 12.379536 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720761 4.144353 2.695854 1.567882 0.000000 16 C 5.116660 5.057517 3.898220 2.589665 1.478454 17 C 5.835208 5.739935 4.984264 3.819894 2.449583 18 C 6.398216 5.872333 5.301034 4.368240 2.816614 19 C 5.875103 4.962068 4.502877 3.884360 2.437481 20 C 4.942803 3.921977 3.175981 2.672388 1.468807 21 C 5.500435 4.800249 2.594263 1.467412 1.580338 22 C 6.623084 6.177085 3.871060 2.617146 2.687380 23 C 8.502894 8.397768 6.064528 4.789422 4.902340 24 C 8.808822 8.382872 6.024537 4.833313 4.740897 25 C 10.211245 9.655290 7.301256 6.185127 5.972850 26 C 11.292286 10.882487 8.499227 7.339273 7.181622 27 C 12.584960 12.072785 9.697119 8.585158 8.355199 28 C 12.903028 12.175752 9.859120 8.844180 8.507806 29 C 11.977701 11.100391 8.854989 7.920841 7.522757 30 C 10.613764 9.797342 7.528365 6.552865 6.197587 31 C 14.299503 13.511071 11.215564 10.236615 9.863212 32 H 1.080588 3.137168 4.464567 4.892167 5.500691 33 H 3.150937 1.079889 2.879962 4.054625 4.431537 34 H 5.195548 5.483799 4.174837 2.766742 2.218538 35 H 7.454264 6.919488 6.345261 5.377746 3.813565 36 H 5.973413 4.902871 2.750880 2.174989 2.208852 37 H 9.268137 9.315259 7.001984 5.728583 5.882037 38 H 11.217628 11.003709 8.618426 7.404171 7.350324 39 H 13.432660 13.014013 10.621139 9.482159 9.287480 40 H 12.408051 11.373875 9.223658 8.393301 7.924330 41 H 9.942568 8.981515 6.797486 5.919171 5.502496 42 H 4.148686 2.668285 1.085139 2.174760 2.907588 43 H 3.892959 3.180763 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639012 3.742878 4.083291 3.661886 2.647710 22 C 3.118569 4.179295 4.711208 4.633626 3.880058 23 C 4.785097 5.670353 6.419435 6.697101 6.157761 24 C 4.862143 5.630104 6.080251 6.236487 5.774561 25 C 6.107446 6.701637 6.966210 7.141136 6.828461 26 C 7.155297 7.721605 8.096141 8.395731 8.118467 27 C 8.360282 8.825317 9.067316 9.361505 9.174802 28 C 8.658308 9.038405 9.058493 9.245113 9.130727 29 C 7.822614 8.191318 8.069976 8.127832 8.011496 30 C 6.521168 6.990922 6.966095 7.000389 6.782469 31 C 10.017797 10.326205 10.262964 10.451418 10.406313 32 H 5.664170 6.313792 7.002089 6.630672 5.798989 33 H 5.513614 6.103235 5.986559 4.899319 3.914164 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397042 4.403368 3.725542 2.718677 37 H 5.620881 6.455963 7.292195 7.671045 7.171177 38 H 7.190478 7.817430 8.373488 8.753989 8.426558 39 H 9.207458 9.664721 9.977439 10.338910 10.161600 40 H 8.326619 8.617207 8.319203 8.282045 8.232129 41 H 5.995447 6.454563 6.286817 6.171603 5.937235 42 H 4.304574 5.236327 5.258079 4.251394 2.951241 43 H 4.680613 5.870452 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102822 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478890 10.911778 33 H 5.010796 6.458567 8.787057 8.609353 9.786132 34 H 2.952527 3.073423 4.322274 4.697443 6.032228 35 H 4.929616 5.373500 6.847088 6.424862 7.131566 36 H 1.084757 2.125540 4.475280 3.907795 4.939662 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307007 4.852687 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759960 4.148527 6.475283 6.207034 7.351388 43 H 3.057994 4.073610 6.035688 6.087527 7.361262 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926228 13.247788 13.643854 12.776478 11.402040 33 H 11.074183 12.194535 12.175168 11.023488 9.775744 34 H 6.937729 8.214712 8.683221 7.987201 6.667011 35 H 8.196938 9.055317 8.979308 8.022893 7.045000 36 H 6.270546 7.329583 7.304665 6.205481 4.916342 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631825 9.740151 9.747527 8.640746 7.374751 43 H 8.487274 9.693097 9.916945 8.980153 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054546 0.000000 33 H 13.461967 4.166375 0.000000 34 H 10.073530 5.610197 6.085560 0.000000 35 H 10.098124 8.024369 6.979232 4.187780 0.000000 36 H 8.618733 6.901068 4.882463 3.961570 5.184222 37 H 6.628427 9.736954 9.759681 5.032442 7.664690 38 H 4.579120 11.772928 11.295739 6.813287 8.525052 39 H 2.673591 14.052622 13.176786 8.982282 9.940421 40 H 2.673766 13.255366 11.196557 8.610414 8.216606 41 H 4.593569 10.783057 8.885536 6.287896 6.415563 42 H 11.050053 5.198643 2.576484 4.789560 6.248634 43 H 11.272363 4.796766 3.545945 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633907 2.243084 0.000000 39 H 8.333156 4.693645 2.450829 0.000000 40 H 6.514099 6.336646 4.950902 4.297927 0.000000 41 H 4.097647 4.789922 4.289913 4.949499 2.475389 42 H 2.495332 7.476804 8.882153 10.717058 8.887273 43 H 3.194335 6.906352 8.551000 10.577625 9.394402 41 42 43 41 H 0.000000 42 H 6.536310 0.000000 43 H 7.010075 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201975 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3988016955 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000092 -0.000063 0.000043 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1947 68. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 1533. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001002 0.000000133 -0.000000564 2 9 0.000000672 0.000001934 -0.000000472 3 9 0.000001325 -0.000000132 0.000000678 4 8 -0.000000507 -0.000000063 -0.000000158 5 1 -0.000000395 0.000000128 -0.000000208 6 7 0.000000846 -0.000000215 0.000000521 7 7 0.000000095 -0.000000106 0.000000064 8 7 0.000000475 -0.000000462 0.000000424 9 7 -0.000000226 -0.000000195 0.000000071 10 7 -0.000000681 -0.000000479 0.000000124 11 6 0.000000380 0.000000078 0.000000048 12 6 0.000000823 -0.000000380 0.000000577 13 6 0.000000222 -0.000000696 0.000000340 14 6 0.000000301 -0.000000037 0.000000124 15 6 0.000000370 0.000000114 0.000000119 16 6 0.000000355 0.000000879 -0.000000187 17 6 0.000000665 0.000001466 -0.000000195 18 6 0.000001311 0.000001242 0.000000119 19 6 0.000001470 0.000000693 0.000000400 20 6 0.000001215 0.000000422 0.000000469 21 6 0.000000101 -0.000000272 0.000000142 22 6 -0.000000435 -0.000000185 -0.000000157 23 6 -0.000001250 0.000000053 -0.000000564 24 6 -0.000000681 -0.000000131 -0.000000340 25 6 -0.000000724 -0.000000235 -0.000000257 26 6 -0.000001216 -0.000000121 -0.000000468 27 6 -0.000001151 -0.000000201 -0.000000468 28 6 -0.000000664 -0.000000368 -0.000000135 29 6 -0.000000246 -0.000000538 0.000000108 30 6 -0.000000231 -0.000000351 0.000000073 31 6 -0.000000605 -0.000000608 -0.000000392 32 1 0.000000190 0.000000292 -0.000000027 33 1 0.000001265 -0.000000666 0.000000848 34 1 -0.000000105 0.000000927 -0.000000420 35 1 0.000001537 0.000001571 0.000000049 36 1 0.000000362 -0.000000533 0.000000362 37 1 -0.000001541 0.000000181 -0.000000801 38 1 -0.000001543 0.000000029 -0.000000749 39 1 -0.000001508 -0.000000122 -0.000000667 40 1 0.000000162 -0.000000654 0.000000331 41 1 0.000000113 -0.000000498 0.000000249 42 1 0.000000620 -0.000000868 0.000000641 43 1 -0.000000164 -0.000001027 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 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 0.000000222 RMS 0.000000033 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= -6.82D-12 DEPred=-2.23D-11 R= 3.05D-01 Trust test= 3.05D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.07500706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60601 0.39399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18541 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00001 -0.00000 -0.00001 2.25190 D24 0.09528 -0.00000 -0.00001 -0.00000 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00001 -0.00000 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00000 0.00000 -2.36163 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 -0.00000 0.00000 -2.85305 D48 0.30298 0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25773 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 0.00000 2.32127 D52 -0.80589 -0.00000 0.00000 -0.00000 0.00000 -0.80588 D53 0.03129 0.00000 -0.00000 0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 0.00000 -0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49110 D57 1.19206 -0.00000 -0.00000 -0.00000 -0.00001 1.19205 D58 -2.07979 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92304 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09138 -0.00000 -0.00001 -0.00000 -0.00002 -0.09140 D76 3.02313 -0.00000 -0.00001 -0.00000 -0.00002 3.02311 D77 1.24753 -0.00000 -0.00001 -0.00000 -0.00001 1.24752 D78 -1.92114 -0.00000 -0.00001 -0.00000 -0.00002 -1.92116 D79 -2.68795 -0.00000 -0.00001 -0.00000 -0.00001 -2.68797 D80 0.42656 -0.00000 -0.00001 -0.00000 -0.00002 0.42654 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00003 -0.00000 0.00003 -3.14156 D86 -0.00000 0.00000 0.00003 -0.00000 0.00003 0.00003 D87 -0.00068 0.00000 0.00004 -0.00000 0.00003 -0.00064 D88 3.14091 -0.00000 0.00003 -0.00000 0.00003 3.14094 D89 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.985494D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732477 5.276425 7.318776 2 9 0 -1.124403 7.878718 3.771798 3 9 0 3.833940 9.718396 3.960067 4 8 0 3.139077 5.677519 4.877579 5 1 0 3.376409 5.429722 3.957971 6 7 0 5.319143 7.406065 0.969654 7 7 0 4.495483 6.001709 2.519258 8 7 0 4.997226 7.112995 3.110236 9 7 0 2.016850 7.547582 8.471756 10 7 0 -0.447729 9.373973 15.437920 11 6 0 4.708863 6.227698 1.237350 12 6 0 5.478510 7.936201 2.169386 13 6 0 4.933973 7.260237 4.555029 14 6 0 3.530283 6.987448 5.059164 15 6 0 2.380741 8.044583 4.920332 16 6 0 1.044461 7.520400 4.566199 17 6 0 0.090683 8.348042 4.105470 18 6 0 0.283319 9.778597 4.194162 19 6 0 1.558808 10.217525 4.182724 20 6 0 2.589551 9.395963 4.384082 21 6 0 3.039340 7.615311 6.291260 22 6 0 2.290217 6.928039 7.363108 23 6 0 1.089586 5.482280 8.895313 24 6 0 1.333005 6.743722 9.357241 25 6 0 0.942554 7.293526 10.668599 26 6 0 0.246942 6.522296 11.606545 27 6 0 -0.112759 7.051938 12.832772 28 6 0 0.221290 8.374070 13.142933 29 6 0 0.915933 9.154778 12.215109 30 6 0 1.270507 8.614384 10.990986 31 6 0 -0.148970 8.927369 14.412668 32 1 0 4.414225 5.518382 0.477265 33 1 0 5.925167 8.892198 2.399010 34 1 0 0.837595 6.466775 4.694197 35 1 0 -0.579329 10.398802 4.431538 36 1 0 3.646349 8.420474 6.691199 37 1 0 0.579863 4.667480 9.386916 38 1 0 -0.019748 5.495974 11.383284 39 1 0 -0.651426 6.446393 13.552212 40 1 0 1.174662 10.179409 12.455779 41 1 0 1.808513 9.212748 10.266864 42 1 0 5.278496 8.256947 4.810762 43 1 0 5.595321 6.522903 5.016527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845846 4.923951 4.201589 0.000000 5 H 3.744465 5.127333 4.313010 0.981533 0.000000 6 N 7.596768 7.042351 4.061438 4.797128 4.075560 7 N 5.585303 6.056001 4.040709 2.739820 1.910339 8 N 5.634126 6.204703 2.977174 2.938845 2.485782 9 N 2.562885 5.662749 5.326310 4.204121 5.167976 10 N 9.352203 11.781005 12.255302 11.749458 12.726758 11 C 6.837216 6.570867 4.512610 4.002273 3.132727 12 C 6.900970 6.794814 3.014526 4.231891 3.728311 13 C 4.671550 6.140024 2.758006 2.414682 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958883 16 C 3.617384 2.337399 3.602745 2.807238 3.190432 17 C 4.738739 1.344633 3.988857 4.125597 4.397083 18 C 5.668582 2.402002 3.558839 5.043933 5.341882 19 C 5.854865 3.583086 2.339857 4.857132 5.126133 20 C 5.130068 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873790 3.238644 2.400725 3.214755 22 C 1.743808 5.045883 4.663674 2.908990 3.875529 23 C 1.714979 6.074130 7.059235 4.514501 5.441476 24 C 2.543202 6.206790 6.650778 4.946318 5.920660 25 C 3.989234 7.223616 7.697045 6.400946 7.377665 26 C 4.705738 8.068688 9.030517 7.372725 8.335944 27 C 6.079597 9.154684 10.070318 8.703365 9.673053 28 C 6.767562 9.480213 9.959090 9.170657 10.148275 29 C 6.299400 8.779568 8.773719 8.418614 9.386709 30 C 4.984026 7.641563 7.564645 7.034948 8.002512 31 C 8.197106 10.736818 11.213659 10.596731 11.574218 32 H 7.352318 6.863056 5.486962 4.584113 3.633213 33 H 7.406521 7.253146 2.737286 4.923389 4.573321 34 H 3.017641 2.587246 4.482194 2.439953 2.839556 35 H 6.318175 2.661426 4.490231 6.026277 6.368978 36 H 3.733872 5.619295 3.029665 3.327213 4.060541 37 H 2.444696 6.689254 8.096385 5.282412 6.154277 38 H 4.431560 8.051860 9.369307 7.234317 8.165387 39 H 6.775511 9.896048 11.083039 9.497807 10.454976 40 H 7.123146 9.273101 8.914113 9.030784 9.980979 41 H 4.918500 7.250346 6.643321 6.581234 7.521416 42 H 5.267626 6.497663 2.224018 3.351869 3.512604 43 H 4.666435 6.967229 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699051 14.237252 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892128 12.323470 14 C 4.483230 2.890400 2.442540 3.774919 11.368319 15 C 4.964854 3.796133 3.315162 3.604447 10.972109 16 C 5.587586 4.290215 4.232040 4.024880 11.129092 17 C 6.169073 5.236756 5.156549 4.838936 11.391525 18 C 6.433187 5.900214 5.522794 5.126439 11.274762 19 C 5.689310 5.400397 4.755108 5.072888 11.463734 20 C 4.802987 4.316376 3.554085 4.522563 11.463547 21 C 5.793167 4.353397 3.768892 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983533 8.579149 2.458612 5.385868 26 C 11.817433 10.044894 9.751994 3.743086 4.826393 27 C 13.052377 11.344931 10.983778 4.878459 3.505831 28 C 13.233060 11.694413 11.182794 5.072181 2.591208 29 C 12.202727 10.805765 10.184525 4.219928 3.506298 30 C 10.875597 9.433808 8.845837 2.835775 4.827477 31 C 14.592096 13.098994 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345827 14.520988 34 H 5.902437 4.280980 4.497673 4.102284 11.204081 35 H 7.465460 6.981759 6.606083 5.585066 11.054775 36 H 6.046764 4.896585 4.044461 2.566630 9.704420 37 H 10.040464 8.017292 8.055454 3.346257 7.734448 38 H 11.857315 9.960625 9.809593 4.102905 5.626911 39 H 13.960281 12.182549 11.890605 5.843231 3.488283 40 H 12.521950 11.278984 10.552443 4.848529 3.489133 41 H 10.100829 8.806587 8.111360 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123279 43 H 4.151317 2.778064 2.083236 5.078782 12.379519 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720760 4.144348 2.695855 1.567882 0.000000 16 C 5.116655 5.057509 3.898220 2.589665 1.478453 17 C 5.835200 5.739923 4.984263 3.819894 2.449582 18 C 6.398208 5.872321 5.301033 4.368240 2.816614 19 C 5.875099 4.962059 4.502877 3.884361 2.437482 20 C 4.942803 3.921972 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687381 23 C 8.502894 8.397766 6.064528 4.789423 4.902340 24 C 8.808821 8.382869 6.024533 4.833312 4.740902 25 C 10.211245 9.655286 7.301251 6.185126 5.972858 26 C 11.292286 10.882481 8.499217 7.339271 7.181636 27 C 12.584960 12.072780 9.697108 8.585156 8.355213 28 C 12.903028 12.175748 9.859112 8.844178 8.507817 29 C 11.977700 11.100387 8.854985 7.920840 7.522763 30 C 10.613763 9.797339 7.528362 6.552864 6.197591 31 C 14.299502 13.511066 11.215555 10.236613 9.863224 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195543 5.483792 4.174836 2.766743 2.218538 35 H 7.454255 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728583 5.882037 38 H 11.217627 11.003703 8.618413 7.404169 7.350341 39 H 13.432660 13.014007 10.621126 9.482157 9.287497 40 H 12.408051 11.373872 9.223656 8.393300 7.924334 41 H 9.942568 8.981514 6.797488 5.919172 5.502495 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083293 3.661887 2.647708 22 C 3.118574 4.179301 4.711215 4.633629 3.880058 23 C 4.785101 5.670360 6.419441 6.697104 6.157760 24 C 4.862157 5.630125 6.080271 6.236499 5.774566 25 C 6.107466 6.701667 6.966240 7.141156 6.828469 26 C 7.155328 7.721650 8.096187 8.395762 8.118482 27 C 8.360314 8.825365 9.067366 9.361539 9.174819 28 C 8.658333 9.038444 9.058535 9.245141 9.130740 29 C 7.822630 8.191343 8.070003 8.127849 8.011502 30 C 6.521180 6.990941 6.966115 7.000401 6.782472 31 C 10.017824 10.326247 10.263008 10.451448 10.406326 32 H 5.664165 6.313783 7.002081 6.630669 5.798990 33 H 5.513604 6.103221 5.986545 4.899308 3.914156 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718674 37 H 5.620882 6.455966 7.292198 7.671046 7.171175 38 H 7.190514 7.817484 8.373541 8.754025 8.426577 39 H 9.207495 9.664777 9.977496 10.338949 10.161620 40 H 8.326629 8.617225 8.319222 8.282056 8.232132 41 H 5.995448 6.454566 6.286820 6.171603 5.937231 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010793 6.458564 8.787054 8.609349 9.786127 34 H 2.952528 3.073428 4.322279 4.697458 6.032247 35 H 4.929620 5.373509 6.847098 6.424888 7.131605 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207030 7.351382 43 H 3.057996 4.073609 6.035687 6.087520 7.361251 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643856 12.776479 11.402041 33 H 11.074176 12.194527 12.175161 11.023483 9.775740 34 H 6.937759 8.214742 8.683245 7.987215 6.667022 35 H 8.196997 9.055381 8.979362 8.022929 7.045027 36 H 6.270540 7.329577 7.304660 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631814 9.740140 9.747519 8.640742 7.374748 43 H 8.487255 9.693077 9.916930 8.980146 7.666321 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073555 5.610191 6.085552 0.000000 35 H 10.098182 8.024360 6.979218 4.187780 0.000000 36 H 8.618728 6.901068 4.882461 3.961571 5.184226 37 H 6.628427 9.736952 9.759679 5.032444 7.664696 38 H 4.579120 11.772930 11.295731 6.813324 8.525118 39 H 2.673591 14.052625 13.176777 8.982317 9.940495 40 H 2.673766 13.255366 11.196553 8.610424 8.216633 41 H 4.593569 10.783057 8.885534 6.287898 6.415570 42 H 11.050043 5.198643 2.576485 4.789561 6.248637 43 H 11.272347 4.796765 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243083 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514098 6.336645 4.950902 4.297927 0.000000 41 H 4.097647 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882140 10.717044 8.887272 43 H 3.194338 6.906353 8.550976 10.577600 9.394399 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010079 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201969 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3984146449 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000037 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1764. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3130 478. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001018 0.000000050 -0.000000489 2 9 0.000000621 0.000001921 -0.000000474 3 9 0.000001290 -0.000000137 0.000000693 4 8 -0.000000445 -0.000000035 -0.000000228 5 1 -0.000000405 0.000000076 -0.000000195 6 7 0.000000894 -0.000000112 0.000000435 7 7 0.000000073 -0.000000078 0.000000073 8 7 0.000000431 -0.000000447 0.000000307 9 7 -0.000000315 -0.000000218 0.000000032 10 7 -0.000000619 -0.000000596 -0.000000160 11 6 0.000000339 -0.000000001 0.000000206 12 6 0.000000874 -0.000000430 0.000000658 13 6 0.000000236 -0.000000664 0.000000351 14 6 0.000000065 -0.000000182 0.000000106 15 6 0.000000513 0.000000323 0.000000087 16 6 0.000000338 0.000000906 -0.000000184 17 6 0.000000727 0.000001305 -0.000000182 18 6 0.000001394 0.000001347 0.000000096 19 6 0.000001554 0.000000662 0.000000426 20 6 0.000001100 0.000000381 0.000000361 21 6 0.000000137 -0.000000200 0.000000124 22 6 -0.000000340 -0.000000167 -0.000000078 23 6 -0.000001147 0.000000092 -0.000000570 24 6 -0.000000725 -0.000000143 -0.000000324 25 6 -0.000000728 -0.000000218 -0.000000255 26 6 -0.000001166 -0.000000104 -0.000000552 27 6 -0.000001199 -0.000000284 -0.000000483 28 6 -0.000000661 -0.000000431 -0.000000226 29 6 -0.000000156 -0.000000445 0.000000042 30 6 -0.000000239 -0.000000461 0.000000029 31 6 -0.000000726 -0.000000393 0.000000111 32 1 0.000000192 0.000000310 -0.000000040 33 1 0.000001249 -0.000000668 0.000000847 34 1 -0.000000103 0.000000931 -0.000000428 35 1 0.000001498 0.000001587 0.000000103 36 1 0.000000367 -0.000000552 0.000000403 37 1 -0.000001560 0.000000182 -0.000000815 38 1 -0.000001579 0.000000047 -0.000000748 39 1 -0.000001549 -0.000000111 -0.000000660 40 1 0.000000175 -0.000000650 0.000000356 41 1 0.000000137 -0.000000499 0.000000265 42 1 0.000000605 -0.000000859 0.000000628 43 1 -0.000000129 -0.000001031 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001921 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000027 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 3.50D-11 DEPred=-9.99D-12 R=-3.51D+00 Trust test=-3.51D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.46021191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29982 0.70018 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00000 -0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00001 -0.00001 -0.00000 2.25190 D24 0.09527 -0.00000 0.00001 -0.00001 -0.00000 0.09527 D25 -1.97484 -0.00000 0.00001 -0.00001 -0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 -0.00000 0.00001 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00001 0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00001 -0.00000 0.03128 D54 3.04262 0.00000 0.00000 -0.00001 -0.00000 3.04262 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00001 -0.00000 -2.07980 D59 -0.21469 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 0.00001 -0.00002 -0.00001 -0.09141 D76 3.02311 -0.00000 0.00001 -0.00002 -0.00001 3.02311 D77 1.24752 -0.00000 0.00001 -0.00002 -0.00001 1.24751 D78 -1.92116 -0.00000 0.00001 -0.00002 -0.00001 -1.92116 D79 -2.68797 -0.00000 0.00001 -0.00002 -0.00001 -2.68797 D80 0.42654 -0.00000 0.00001 -0.00002 -0.00001 0.42654 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00002 -0.00000 -0.00003 -3.14158 D86 0.00003 -0.00000 -0.00002 -0.00000 -0.00003 0.00000 D87 -0.00064 -0.00000 -0.00002 -0.00001 -0.00003 -0.00067 D88 3.14094 -0.00000 -0.00002 -0.00001 -0.00003 3.14091 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.045267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732473 5.276430 7.318775 2 9 0 -1.124403 7.878696 3.771779 3 9 0 3.833930 9.718399 3.960066 4 8 0 3.139081 5.677521 4.877583 5 1 0 3.376416 5.429724 3.957977 6 7 0 5.319147 7.406068 0.969658 7 7 0 4.495492 6.001711 2.519264 8 7 0 4.997229 7.113001 3.110241 9 7 0 2.016846 7.547586 8.471756 10 7 0 -0.447709 9.373966 15.437932 11 6 0 4.708872 6.227699 1.237356 12 6 0 5.478510 7.936207 2.169389 13 6 0 4.933972 7.260246 4.555034 14 6 0 3.530282 6.987452 5.059165 15 6 0 2.380735 8.044582 4.920329 16 6 0 1.044458 7.520392 4.566192 17 6 0 0.090679 8.348027 4.105455 18 6 0 0.283308 9.778584 4.194142 19 6 0 1.558795 10.217518 4.182709 20 6 0 2.589541 9.395961 4.384075 21 6 0 3.039333 7.615317 6.291259 22 6 0 2.290211 6.928044 7.363108 23 6 0 1.089583 5.482284 8.895313 24 6 0 1.333001 6.743725 9.357242 25 6 0 0.942554 7.293528 10.668601 26 6 0 0.246916 6.522306 11.606535 27 6 0 -0.112779 7.051946 12.832765 28 6 0 0.221300 8.374067 13.142940 29 6 0 0.915967 9.154767 12.215127 30 6 0 1.270536 8.614376 10.991002 31 6 0 -0.148955 8.927364 14.412677 32 1 0 4.414238 5.518380 0.477272 33 1 0 5.925162 8.892206 2.399012 34 1 0 0.837597 6.466767 4.694193 35 1 0 -0.579344 10.398786 4.431511 36 1 0 3.646337 8.420483 6.691197 37 1 0 0.579864 4.667481 9.386918 38 1 0 -0.019799 5.495993 11.383263 39 1 0 -0.651466 6.446408 13.552196 40 1 0 1.174719 10.179390 12.455807 41 1 0 1.808561 9.212733 10.266887 42 1 0 5.278490 8.256957 4.810764 43 1 0 5.595321 6.522916 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245447 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845846 4.923949 4.201589 0.000000 5 H 3.744464 5.127330 4.313011 0.981533 0.000000 6 N 7.596767 7.042343 4.061439 4.797128 4.075560 7 N 5.585303 6.055996 4.040711 2.739821 1.910339 8 N 5.634126 6.204700 2.977175 2.938845 2.485782 9 N 2.562885 5.662761 5.326309 4.204121 5.167976 10 N 9.352203 11.781039 12.255304 11.749457 12.726757 11 C 6.837216 6.570859 4.512611 4.002273 3.132727 12 C 6.900969 6.794808 3.014527 4.231891 3.728311 13 C 4.671551 6.140023 2.758006 2.414681 2.476544 14 C 3.356419 4.910985 2.959441 1.379105 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958882 16 C 3.617381 2.337399 3.602746 2.807238 3.190430 17 C 4.738736 1.344633 3.988857 4.125596 4.397080 18 C 5.668581 2.402002 3.558839 5.043932 5.341880 19 C 5.854863 3.583086 2.339857 4.857131 5.126131 20 C 5.130066 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045887 4.663673 2.908989 3.875528 23 C 1.714979 6.074136 7.059233 4.514500 5.441475 24 C 2.543202 6.206802 6.650777 4.946317 5.920659 25 C 3.989234 7.223634 7.697044 6.400945 7.377664 26 C 4.705738 8.068687 9.030513 7.372725 8.335943 27 C 6.079597 9.154691 10.070316 8.703365 9.673053 28 C 6.767562 9.480241 9.959091 9.170656 10.148274 29 C 6.299400 8.779613 8.773724 8.418612 9.386708 30 C 4.984026 7.641606 7.564649 7.034946 8.002511 31 C 8.197106 10.736849 11.213661 10.596730 11.574217 32 H 7.352317 6.863047 5.486964 4.584113 3.633213 33 H 7.406521 7.253142 2.737286 4.923389 4.573321 34 H 3.017637 2.587246 4.482194 2.439953 2.839555 35 H 6.318174 2.661426 4.490231 6.026277 6.368976 36 H 3.733872 5.619297 3.029662 3.327213 4.060541 37 H 2.444696 6.689261 8.096384 5.282411 6.154276 38 H 4.431560 8.051839 9.369300 7.234317 8.165387 39 H 6.775511 9.896044 11.083035 9.497807 10.454976 40 H 7.123146 9.273160 8.914120 9.030782 9.980978 41 H 4.918500 7.250405 6.643328 6.581232 7.521415 42 H 5.267628 6.497663 2.224017 3.351869 3.512604 43 H 4.666437 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149584 0.000000 10 N 15.699051 14.237251 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200970 14.602789 13 C 3.608953 2.433214 1.453653 4.892127 12.323464 14 C 4.483230 2.890400 2.442540 3.774919 11.368318 15 C 4.964853 3.796133 3.315162 3.604449 10.972116 16 C 5.587583 4.290214 4.232039 4.024886 11.129108 17 C 6.169067 5.236752 5.156546 4.838946 11.391551 18 C 6.433180 5.900210 5.522792 5.126450 11.274791 19 C 5.689305 5.400394 4.755107 5.072895 11.463755 20 C 4.802985 4.316376 3.554085 4.522567 11.463556 21 C 5.793166 4.353397 3.768893 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641274 8.983532 8.579148 2.458612 5.385868 26 C 11.817433 10.044895 9.751995 3.743086 4.826393 27 C 13.052376 11.344931 10.983778 4.878459 3.505831 28 C 13.233059 11.694412 11.182792 5.072181 2.591208 29 C 12.202726 10.805763 10.184521 4.219928 3.506298 30 C 10.875596 9.433806 8.845833 2.835775 4.827477 31 C 14.592095 13.098993 12.550705 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196463 33 H 2.149166 3.226977 2.128962 7.345826 14.520985 34 H 5.902435 4.280980 4.497672 4.102289 11.204095 35 H 7.465452 6.981756 6.606081 5.585080 11.054813 36 H 6.046763 4.896585 4.044461 2.566628 9.704417 37 H 10.040464 8.017292 8.055454 3.346257 7.734448 38 H 11.857314 9.960626 9.809596 4.102905 5.626911 39 H 13.960280 12.182550 11.890606 5.843231 3.488282 40 H 12.521950 11.278982 10.552437 4.848529 3.489133 41 H 10.100828 8.806584 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123273 43 H 4.151318 2.778064 2.083236 5.078779 12.379508 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611998 1.516216 0.000000 15 C 4.720759 4.144348 2.695856 1.567882 0.000000 16 C 5.116652 5.057507 3.898220 2.589665 1.478453 17 C 5.835194 5.739918 4.984262 3.819894 2.449582 18 C 6.398202 5.872317 5.301033 4.368240 2.816614 19 C 5.875095 4.962056 4.502877 3.884361 2.437482 20 C 4.942802 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594265 1.467412 1.580338 22 C 6.623083 6.177083 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382868 6.024532 4.833312 4.740904 25 C 10.211244 9.655285 7.301248 6.185126 5.972862 26 C 11.292285 10.882482 8.499219 7.339271 7.181634 27 C 12.584959 12.072779 9.697109 8.585156 8.355213 28 C 12.903027 12.175746 9.859108 8.844177 8.507823 29 C 11.977700 11.100384 8.854977 7.920839 7.522775 30 C 10.613764 9.797336 7.528354 6.552863 6.197602 31 C 14.299502 13.511064 11.215550 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054621 4.431531 34 H 5.195541 5.483791 4.174836 2.766743 2.218538 35 H 7.454248 6.919471 6.345262 5.377748 3.813567 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882037 38 H 11.217626 11.003704 8.618419 7.404170 7.350332 39 H 13.432659 13.014007 10.621129 9.482158 9.287493 40 H 12.408051 11.373868 9.223644 8.393298 7.924350 41 H 9.942568 8.981510 6.797476 5.919169 5.502513 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118576 4.179305 4.711219 4.633632 3.880058 23 C 4.785103 5.670364 6.419446 6.697106 6.157761 24 C 4.862163 5.630134 6.080282 6.236506 5.774568 25 C 6.107475 6.701681 6.966256 7.141166 6.828474 26 C 7.155326 7.721649 8.096187 8.395761 8.118480 27 C 8.360315 8.825370 9.067372 9.361542 9.174819 28 C 8.658346 9.038466 9.058559 9.245157 9.130747 29 C 7.822653 8.191380 8.070044 8.127878 8.011517 30 C 6.521204 6.990976 6.966154 7.000429 6.782487 31 C 10.017839 10.326271 10.263035 10.451467 10.406335 32 H 5.664162 6.313777 7.002075 6.630665 5.798988 33 H 5.513602 6.103218 5.986541 4.899304 3.914155 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718674 37 H 5.620885 6.455971 7.292204 7.671049 7.171176 38 H 7.190500 7.817467 8.373525 8.754012 8.426567 39 H 9.207490 9.664773 9.977493 10.338946 10.161616 40 H 8.326660 8.617274 8.319277 8.282096 8.232153 41 H 5.995482 6.454617 6.286877 6.171645 5.937254 42 H 4.304576 5.236329 5.258082 4.251398 2.951244 43 H 4.680611 5.870450 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010792 6.458564 8.787054 8.609348 9.786125 34 H 2.952529 3.073429 4.322280 4.697462 6.032254 35 H 4.929623 5.373515 6.847105 6.424902 7.131626 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207029 7.351380 43 H 3.057996 4.073609 6.035687 6.087517 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643856 12.776481 11.402042 33 H 11.074176 12.194527 12.175159 11.023479 9.775736 34 H 6.937756 8.214742 8.683256 7.987235 6.667042 35 H 8.196998 9.055390 8.979394 8.022981 7.045076 36 H 6.270541 7.329577 7.304657 6.205473 4.916334 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631816 9.740140 9.747515 8.640733 7.374739 43 H 8.487258 9.693077 9.916922 8.980130 7.666305 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073567 5.610189 6.085551 0.000000 35 H 10.098218 8.024352 6.979214 4.187780 0.000000 36 H 8.618725 6.901068 4.882460 3.961572 5.184230 37 H 6.628427 9.736952 9.759679 5.032446 7.664703 38 H 4.579120 11.772927 11.295733 6.813309 8.525100 39 H 2.673591 14.052624 13.176778 8.982312 9.940493 40 H 2.673766 13.255369 11.196548 8.610451 8.216703 41 H 4.593569 10.783059 8.885528 6.287927 6.415640 42 H 11.050038 5.198643 2.576485 4.789562 6.248639 43 H 11.272337 4.796765 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243083 0.000000 39 H 8.333150 4.693644 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476804 8.882147 10.717047 8.887259 43 H 3.194339 6.906352 8.550987 10.577605 9.394377 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010056 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981437309 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000014 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1778. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2504 1739. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001030 0.000000085 -0.000000500 2 9 0.000000569 0.000001892 -0.000000479 3 9 0.000001354 -0.000000089 0.000000680 4 8 -0.000000414 -0.000000008 -0.000000279 5 1 -0.000000401 0.000000041 -0.000000188 6 7 0.000000897 -0.000000083 0.000000394 7 7 0.000000029 -0.000000129 0.000000081 8 7 0.000000418 -0.000000408 0.000000324 9 7 -0.000000224 -0.000000271 -0.000000062 10 7 -0.000000608 -0.000000618 -0.000000214 11 6 0.000000372 0.000000023 0.000000256 12 6 0.000000894 -0.000000483 0.000000604 13 6 0.000000194 -0.000000666 0.000000393 14 6 -0.000000054 -0.000000190 0.000000138 15 6 0.000000543 0.000000291 0.000000049 16 6 0.000000313 0.000000964 -0.000000176 17 6 0.000000872 0.000001298 -0.000000168 18 6 0.000001293 0.000001271 0.000000111 19 6 0.000001502 0.000000875 0.000000393 20 6 0.000001105 0.000000176 0.000000407 21 6 0.000000122 -0.000000231 0.000000209 22 6 -0.000000287 -0.000000136 -0.000000102 23 6 -0.000001122 0.000000069 -0.000000622 24 6 -0.000000763 -0.000000096 -0.000000248 25 6 -0.000000722 -0.000000181 -0.000000237 26 6 -0.000001152 -0.000000108 -0.000000556 27 6 -0.000001159 -0.000000134 -0.000000405 28 6 -0.000000697 -0.000000426 -0.000000161 29 6 -0.000000227 -0.000000474 0.000000145 30 6 -0.000000267 -0.000000500 0.000000023 31 6 -0.000000678 -0.000000447 0.000000002 32 1 0.000000200 0.000000322 -0.000000035 33 1 0.000001234 -0.000000658 0.000000861 34 1 -0.000000089 0.000000972 -0.000000443 35 1 0.000001535 0.000001585 0.000000100 36 1 0.000000351 -0.000000548 0.000000402 37 1 -0.000001597 0.000000156 -0.000000804 38 1 -0.000001562 0.000000021 -0.000000745 39 1 -0.000001512 -0.000000123 -0.000000670 40 1 0.000000148 -0.000000664 0.000000327 41 1 0.000000118 -0.000000479 0.000000234 42 1 0.000000600 -0.000000853 0.000000621 43 1 -0.000000097 -0.000001040 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000025 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.23D-11 DEPred=-1.05D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.59184269D-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: 0.71649 0.28351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 0.00000 -0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00000 -0.00000 -0.09141 D76 3.02311 -0.00000 0.00000 -0.00000 -0.00000 3.02310 D77 1.24751 -0.00000 0.00000 -0.00000 -0.00000 1.24751 D78 -1.92116 -0.00000 0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68797 -0.00000 0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00000 -0.00000 0.42654 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14157 D86 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 D87 -0.00067 0.00000 0.00001 -0.00000 0.00001 -0.00066 D88 3.14091 0.00000 0.00001 -0.00000 0.00001 3.14092 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.455035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732467 5.276431 7.318773 2 9 0 -1.124403 7.878698 3.771775 3 9 0 3.833932 9.718400 3.960068 4 8 0 3.139080 5.677521 4.877583 5 1 0 3.376416 5.429723 3.957977 6 7 0 5.319148 7.406067 0.969659 7 7 0 4.495494 6.001710 2.519265 8 7 0 4.997229 7.113000 3.110242 9 7 0 2.016845 7.547585 8.471756 10 7 0 -0.447704 9.373965 15.437934 11 6 0 4.708875 6.227698 1.237358 12 6 0 5.478510 7.936207 2.169391 13 6 0 4.933971 7.260245 4.555035 14 6 0 3.530281 6.987452 5.059165 15 6 0 2.380735 8.044582 4.920328 16 6 0 1.044458 7.520393 4.566189 17 6 0 0.090680 8.348029 4.105453 18 6 0 0.283309 9.778585 4.194140 19 6 0 1.558796 10.217519 4.182709 20 6 0 2.589542 9.395962 4.384075 21 6 0 3.039331 7.615317 6.291259 22 6 0 2.290209 6.928044 7.363107 23 6 0 1.089578 5.482285 8.895311 24 6 0 1.332999 6.743725 9.357241 25 6 0 0.942553 7.293528 10.668601 26 6 0 0.246921 6.522304 11.606538 27 6 0 -0.112773 7.051944 12.832768 28 6 0 0.221302 8.374067 13.142941 29 6 0 0.915963 9.154768 12.215126 30 6 0 1.270531 8.614377 10.990999 31 6 0 -0.148951 8.927363 14.412679 32 1 0 4.414242 5.518378 0.477273 33 1 0 5.925161 8.892207 2.399014 34 1 0 0.837597 6.466768 4.694190 35 1 0 -0.579343 10.398787 4.431509 36 1 0 3.646335 8.420483 6.691197 37 1 0 0.579856 4.667484 9.386915 38 1 0 -0.019790 5.495990 11.383268 39 1 0 -0.651455 6.446404 13.552202 40 1 0 1.174712 10.179393 12.455804 41 1 0 1.808552 9.212736 10.266883 42 1 0 5.278490 8.256957 4.810766 43 1 0 5.595321 6.522915 5.016536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245445 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127330 4.313012 0.981533 0.000000 6 N 7.596767 7.042342 4.061440 4.797128 4.075560 7 N 5.585304 6.055997 4.040713 2.739821 1.910339 8 N 5.634127 6.204699 2.977175 2.938845 2.485782 9 N 2.562885 5.662764 5.326309 4.204121 5.167976 10 N 9.352203 11.781045 12.255302 11.749457 12.726757 11 C 6.837216 6.570860 4.512613 4.002273 3.132727 12 C 6.900970 6.794806 3.014527 4.231891 3.728311 13 C 4.671552 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910985 2.959441 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617380 2.337399 3.602746 2.807238 3.190431 17 C 4.738734 1.344633 3.988858 4.125596 4.397080 18 C 5.668578 2.402002 3.558839 5.043933 5.341881 19 C 5.854862 3.583086 2.339857 4.857132 5.126132 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045888 4.663672 2.908989 3.875529 23 C 1.714979 6.074136 7.059232 4.514501 5.441476 24 C 2.543202 6.206804 6.650776 4.946317 5.920659 25 C 3.989234 7.223637 7.697043 6.400945 7.377664 26 C 4.705738 8.068695 9.030513 7.372725 8.335944 27 C 6.079597 9.154699 10.070316 8.703365 9.673053 28 C 6.767562 9.480246 9.959090 9.170656 10.148274 29 C 6.299400 8.779614 8.773722 8.418612 9.386708 30 C 4.984026 7.641605 7.564647 7.034946 8.002511 31 C 8.197106 10.736855 11.213660 10.596730 11.574217 32 H 7.352318 6.863049 5.486966 4.584113 3.633214 33 H 7.406520 7.253138 2.737284 4.923389 4.573321 34 H 3.017636 2.587245 4.482194 2.439953 2.839555 35 H 6.318172 2.661426 4.490231 6.026277 6.368976 36 H 3.733873 5.619297 3.029661 3.327213 4.060541 37 H 2.444696 6.689259 8.096383 5.282412 6.154276 38 H 4.431560 8.051850 9.369301 7.234317 8.165387 39 H 6.775511 9.896054 11.083035 9.497807 10.454976 40 H 7.123146 9.273159 8.914117 9.030782 9.980978 41 H 4.918500 7.250401 6.643325 6.581232 7.521415 42 H 5.267629 6.497662 2.224017 3.351869 3.512604 43 H 4.666439 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892126 12.323463 14 C 4.483229 2.890401 2.442540 3.774919 11.368318 15 C 4.964852 3.796134 3.315162 3.604450 10.972118 16 C 5.587582 4.290215 4.232038 4.024888 11.129111 17 C 6.169066 5.236753 5.156546 4.838949 11.391556 18 C 6.433180 5.900212 5.522792 5.126451 11.274795 19 C 5.689305 5.400396 4.755107 5.072896 11.463757 20 C 4.802985 4.316377 3.554085 4.522567 11.463557 21 C 5.793166 4.353397 3.768893 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044895 9.751994 3.743086 4.826393 27 C 13.052376 11.344931 10.983777 4.878459 3.505831 28 C 13.233059 11.694412 11.182791 5.072181 2.591208 29 C 12.202725 10.805763 10.184520 4.219928 3.506298 30 C 10.875595 9.433806 8.845832 2.835775 4.827477 31 C 14.592095 13.098993 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902433 4.280980 4.497672 4.102292 11.204099 35 H 7.465452 6.981757 6.606081 5.585082 11.054818 36 H 6.046763 4.896586 4.044461 2.566628 9.704416 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960626 9.809595 4.102905 5.626911 39 H 13.960280 12.182550 11.890605 5.843231 3.488282 40 H 12.521949 11.278982 10.552437 4.848529 3.489133 41 H 10.100827 8.806585 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123271 43 H 4.151318 2.778063 2.083235 5.078778 12.379506 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057505 3.898219 2.589665 1.478453 17 C 5.835194 5.739917 4.984262 3.819894 2.449582 18 C 6.398203 5.872315 5.301033 4.368240 2.816614 19 C 5.875097 4.962055 4.502877 3.884361 2.437482 20 C 4.942803 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740905 25 C 10.211244 9.655284 7.301248 6.185126 5.972863 26 C 11.292286 10.882481 8.499217 7.339271 7.181636 27 C 12.584959 12.072778 9.697107 8.585155 8.355215 28 C 12.903027 12.175745 9.859107 8.844177 8.507824 29 C 11.977700 11.100383 8.854976 7.920838 7.522775 30 C 10.613763 9.797335 7.528354 6.552863 6.197602 31 C 14.299502 13.511063 11.215549 10.236612 9.863232 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195540 5.483789 4.174836 2.766743 2.218538 35 H 7.454249 6.919470 6.345261 5.377748 3.813566 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882037 38 H 11.217627 11.003703 8.618417 7.404170 7.350336 39 H 13.432659 13.014006 10.621127 9.482157 9.287496 40 H 12.408051 11.373867 9.223644 8.393298 7.924349 41 H 9.942568 8.981509 6.797476 5.919169 5.502511 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711219 4.633632 3.880058 23 C 4.785103 5.670364 6.419445 6.697106 6.157760 24 C 4.862165 5.630136 6.080282 6.236506 5.774568 25 C 6.107477 6.701684 6.966258 7.141167 6.828474 26 C 7.155331 7.721655 8.096192 8.395765 8.118482 27 C 8.360320 8.825376 9.067378 9.361545 9.174821 28 C 8.658349 9.038470 9.058562 9.245159 9.130748 29 C 7.822654 8.191381 8.070044 8.127878 8.011517 30 C 6.521204 6.990976 6.966153 7.000427 6.782486 31 C 10.017842 10.326276 10.263039 10.451469 10.406336 32 H 5.664163 6.313778 7.002077 6.630667 5.798990 33 H 5.513600 6.103215 5.986539 4.899302 3.914153 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403372 3.725543 2.718673 37 H 5.620884 6.455970 7.292202 7.671048 7.171175 38 H 7.190507 7.817475 8.373532 8.754017 8.426571 39 H 9.207496 9.664782 9.977501 10.338951 10.161619 40 H 8.326660 8.617272 8.319275 8.282094 8.232151 41 H 5.995480 6.454613 6.286872 6.171640 5.937251 42 H 4.304575 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911780 33 H 5.010791 6.458563 8.787053 8.609347 9.786124 34 H 2.952529 3.073431 4.322281 4.697464 6.032257 35 H 4.929623 5.373515 6.847103 6.424902 7.131628 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207029 7.351379 43 H 3.057996 4.073609 6.035688 6.087517 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643857 12.776481 11.402042 33 H 11.074175 12.194525 12.175157 11.023477 9.775735 34 H 6.937762 8.214748 8.683260 7.987237 6.667043 35 H 8.197004 9.055397 8.979397 8.022981 7.045074 36 H 6.270540 7.329576 7.304656 6.205473 4.916334 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631814 9.740138 9.747513 8.640732 7.374739 43 H 8.487255 9.693074 9.916920 8.980130 7.666305 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073571 5.610189 6.085548 0.000000 35 H 10.098222 8.024354 6.979211 4.187780 0.000000 36 H 8.618724 6.901068 4.882459 3.961572 5.184229 37 H 6.628427 9.736952 9.759678 5.032446 7.664700 38 H 4.579120 11.772929 11.295731 6.813316 8.525109 39 H 2.673591 14.052625 13.176776 8.982319 9.940502 40 H 2.673766 13.255369 11.196546 8.610452 8.216700 41 H 4.593569 10.783059 8.885527 6.287925 6.415634 42 H 11.050036 5.198643 2.576485 4.789561 6.248638 43 H 11.272335 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243083 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097639 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882144 10.717045 8.887258 43 H 3.194339 6.906353 8.550983 10.577601 9.394377 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010057 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981085515 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2903 545. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1211 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000969 0.000000123 -0.000000513 2 9 0.000000562 0.000001904 -0.000000479 3 9 0.000001331 -0.000000105 0.000000649 4 8 -0.000000428 0.000000012 -0.000000232 5 1 -0.000000396 0.000000065 -0.000000206 6 7 0.000000873 -0.000000151 0.000000476 7 7 0.000000022 -0.000000140 0.000000066 8 7 0.000000429 -0.000000392 0.000000399 9 7 -0.000000253 -0.000000240 -0.000000114 10 7 -0.000000637 -0.000000578 -0.000000121 11 6 0.000000375 0.000000079 0.000000137 12 6 0.000000913 -0.000000470 0.000000538 13 6 0.000000218 -0.000000668 0.000000417 14 6 0.000000001 -0.000000203 0.000000119 15 6 0.000000486 0.000000277 0.000000092 16 6 0.000000337 0.000000946 -0.000000189 17 6 0.000000884 0.000001346 -0.000000151 18 6 0.000001247 0.000001225 0.000000120 19 6 0.000001456 0.000000893 0.000000347 20 6 0.000001203 0.000000172 0.000000500 21 6 0.000000104 -0.000000257 0.000000175 22 6 -0.000000344 -0.000000129 -0.000000118 23 6 -0.000001151 0.000000026 -0.000000600 24 6 -0.000000748 -0.000000095 -0.000000231 25 6 -0.000000711 -0.000000198 -0.000000235 26 6 -0.000001186 -0.000000112 -0.000000529 27 6 -0.000001183 -0.000000171 -0.000000451 28 6 -0.000000687 -0.000000409 -0.000000171 29 6 -0.000000203 -0.000000501 0.000000119 30 6 -0.000000228 -0.000000448 0.000000049 31 6 -0.000000664 -0.000000476 -0.000000077 32 1 0.000000190 0.000000317 -0.000000026 33 1 0.000001244 -0.000000667 0.000000860 34 1 -0.000000095 0.000000985 -0.000000430 35 1 0.000001550 0.000001576 0.000000086 36 1 0.000000364 -0.000000558 0.000000393 37 1 -0.000001584 0.000000153 -0.000000793 38 1 -0.000001584 0.000000035 -0.000000757 39 1 -0.000001543 -0.000000114 -0.000000679 40 1 0.000000175 -0.000000663 0.000000340 41 1 0.000000140 -0.000000496 0.000000255 42 1 0.000000605 -0.000000863 0.000000621 43 1 -0.000000113 -0.000001034 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000028 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 4.09D-12 DEPred=-1.46D-12 R=-2.81D+00 Trust test=-2.81D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.99247244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24903 0.75097 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04262 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 0.00000 0.00000 -0.00000 -0.00000 3.02310 D77 1.24751 -0.00000 0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 -0.00000 0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 -0.00001 -0.00000 -0.00001 -3.14158 D86 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 D87 -0.00066 -0.00000 -0.00001 -0.00000 -0.00001 -0.00067 D88 3.14092 -0.00000 -0.00001 -0.00000 -0.00001 3.14091 D89 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-3.115455D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732466 5.276432 7.318773 2 9 0 -1.124402 7.878693 3.771770 3 9 0 3.833930 9.718400 3.960070 4 8 0 3.139081 5.677521 4.877584 5 1 0 3.376417 5.429723 3.957978 6 7 0 5.319149 7.406069 0.969660 7 7 0 4.495494 6.001711 2.519266 8 7 0 4.997229 7.113001 3.110243 9 7 0 2.016844 7.547586 8.471756 10 7 0 -0.447699 9.373964 15.437936 11 6 0 4.708876 6.227699 1.237359 12 6 0 5.478510 7.936209 2.169392 13 6 0 4.933971 7.260247 4.555036 14 6 0 3.530281 6.987453 5.059166 15 6 0 2.380734 8.044582 4.920327 16 6 0 1.044458 7.520391 4.566188 17 6 0 0.090680 8.348025 4.105449 18 6 0 0.283306 9.778582 4.194135 19 6 0 1.558794 10.217517 4.182705 20 6 0 2.589540 9.395961 4.384074 21 6 0 3.039330 7.615318 6.291259 22 6 0 2.290208 6.928045 7.363107 23 6 0 1.089577 5.482286 8.895311 24 6 0 1.332998 6.743726 9.357241 25 6 0 0.942553 7.293529 10.668601 26 6 0 0.246916 6.522307 11.606536 27 6 0 -0.112777 7.051946 12.832767 28 6 0 0.221304 8.374066 13.142942 29 6 0 0.915971 9.154766 12.215129 30 6 0 1.270537 8.614375 10.991003 31 6 0 -0.148948 8.927362 14.412681 32 1 0 4.414244 5.518379 0.477274 33 1 0 5.925160 8.892209 2.399015 34 1 0 0.837597 6.466765 4.694190 35 1 0 -0.579346 10.398783 4.431501 36 1 0 3.646333 8.420485 6.691197 37 1 0 0.579856 4.667484 9.386915 38 1 0 -0.019801 5.495994 11.383263 39 1 0 -0.651464 6.446408 13.552198 40 1 0 1.174724 10.179389 12.455810 41 1 0 1.808562 9.212733 10.266888 42 1 0 5.278489 8.256959 4.810767 43 1 0 5.595321 6.522917 5.016537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127329 4.313012 0.981533 0.000000 6 N 7.596768 7.042339 4.061441 4.797128 4.075560 7 N 5.585304 6.055994 4.040713 2.739821 1.910339 8 N 5.634127 6.204698 2.977176 2.938845 2.485782 9 N 2.562885 5.662767 5.326307 4.204121 5.167976 10 N 9.352203 11.781053 12.255301 11.749457 12.726757 11 C 6.837216 6.570856 4.512614 4.002273 3.132727 12 C 6.900970 6.794805 3.014528 4.231891 3.728311 13 C 4.671552 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910984 2.959441 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958882 16 C 3.617379 2.337399 3.602746 2.807237 3.190430 17 C 4.738734 1.344633 3.988858 4.125595 4.397079 18 C 5.668578 2.402002 3.558839 5.043932 5.341880 19 C 5.854862 3.583086 2.339857 4.857132 5.126132 20 C 5.130064 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045889 4.663671 2.908989 3.875528 23 C 1.714979 6.074137 7.059231 4.514501 5.441476 24 C 2.543202 6.206807 6.650775 4.946318 5.920659 25 C 3.989234 7.223642 7.697042 6.400945 7.377664 26 C 4.705739 8.068696 9.030511 7.372725 8.335944 27 C 6.079597 9.154701 10.070314 8.703365 9.673053 28 C 6.767562 9.480252 9.959089 9.170656 10.148274 29 C 6.299400 8.779624 8.773721 8.418612 9.386708 30 C 4.984026 7.641615 7.564646 7.034946 8.002511 31 C 8.197106 10.736862 11.213659 10.596730 11.574217 32 H 7.352318 6.863044 5.486967 4.584113 3.633214 33 H 7.406521 7.253137 2.737285 4.923389 4.573321 34 H 3.017635 2.587245 4.482195 2.439953 2.839555 35 H 6.318172 2.661426 4.490231 6.026277 6.368975 36 H 3.733873 5.619297 3.029659 3.327213 4.060541 37 H 2.444696 6.689261 8.096382 5.282412 6.154277 38 H 4.431560 8.051846 9.369299 7.234318 8.165387 39 H 6.775511 9.896054 11.083033 9.497808 10.454976 40 H 7.123146 9.273173 8.914117 9.030782 9.980978 41 H 4.918500 7.250414 6.643326 6.581231 7.521415 42 H 5.267629 6.497662 2.224016 3.351869 3.512604 43 H 4.666440 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237250 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964851 3.796133 3.315161 3.604451 10.972119 16 C 5.587581 4.290213 4.232038 4.024890 11.129114 17 C 6.169063 5.236751 5.156544 4.838952 11.391562 18 C 6.433177 5.900209 5.522790 5.126455 11.274802 19 C 5.689303 5.400395 4.755106 5.072899 11.463761 20 C 4.802984 4.316376 3.554085 4.522568 11.463559 21 C 5.793165 4.353397 3.768892 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044895 9.751994 3.743086 4.826393 27 C 13.052376 11.344931 10.983777 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805763 10.184519 4.219928 3.506298 30 C 10.875595 9.433806 8.845831 2.835775 4.827477 31 C 14.592094 13.098992 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902433 4.280979 4.497671 4.102293 11.204102 35 H 7.465449 6.981754 6.606079 5.585087 11.054827 36 H 6.046762 4.896585 4.044461 2.566627 9.704415 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960627 9.809596 4.102905 5.626911 39 H 13.960280 12.182550 11.890606 5.843231 3.488282 40 H 12.521948 11.278981 10.552435 4.848529 3.489133 41 H 10.100827 8.806584 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123270 43 H 4.151318 2.778064 2.083235 5.078777 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611998 1.516216 0.000000 15 C 4.720759 4.144346 2.695856 1.567882 0.000000 16 C 5.116650 5.057504 3.898219 2.589665 1.478453 17 C 5.835191 5.739915 4.984262 3.819894 2.449582 18 C 6.398200 5.872313 5.301032 4.368240 2.816614 19 C 5.875094 4.962053 4.502877 3.884361 2.437483 20 C 4.942801 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740905 25 C 10.211244 9.655283 7.301247 6.185126 5.972863 26 C 11.292286 10.882481 8.499218 7.339271 7.181635 27 C 12.584959 12.072778 9.697107 8.585155 8.355215 28 C 12.903027 12.175744 9.859106 8.844177 8.507826 29 C 11.977700 11.100382 8.854974 7.920838 7.522777 30 C 10.613763 9.797335 7.528352 6.552862 6.197605 31 C 14.299502 13.511062 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195539 5.483788 4.174836 2.766743 2.218538 35 H 7.454246 6.919468 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882037 38 H 11.217627 11.003704 8.618418 7.404170 7.350334 39 H 13.432659 13.014006 10.621127 9.482157 9.287496 40 H 12.408051 11.373866 9.223641 8.393297 7.924352 41 H 9.942568 8.981508 6.797473 5.919169 5.502515 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118577 4.179307 4.711221 4.633633 3.880058 23 C 4.785103 5.670365 6.419446 6.697106 6.157760 24 C 4.862166 5.630138 6.080285 6.236508 5.774569 25 C 6.107479 6.701688 6.966262 7.141170 6.828475 26 C 7.155330 7.721656 8.096193 8.395765 8.118481 27 C 8.360320 8.825378 9.067380 9.361546 9.174821 28 C 8.658352 9.038475 9.058568 9.245163 9.130749 29 C 7.822659 8.191389 8.070053 8.127884 8.011519 30 C 6.521209 6.990984 6.966162 7.000434 6.782489 31 C 10.017845 10.326281 10.263045 10.451473 10.406338 32 H 5.664161 6.313775 7.002073 6.630664 5.798989 33 H 5.513599 6.103214 5.986537 4.899301 3.914153 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725543 2.718673 37 H 5.620884 6.455971 7.292203 7.671049 7.171174 38 H 7.190504 7.817472 8.373529 8.754015 8.426568 39 H 9.207495 9.664781 9.977500 10.338950 10.161617 40 H 8.326667 8.617284 8.319287 8.282103 8.232156 41 H 5.995487 6.454625 6.286885 6.171650 5.937256 42 H 4.304575 5.236328 5.258081 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050859 9.478890 10.911780 33 H 5.010791 6.458563 8.787053 8.609346 9.786123 34 H 2.952529 3.073431 4.322281 4.697465 6.032259 35 H 4.929625 5.373517 6.847105 6.424906 7.131634 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207028 7.351378 43 H 3.057996 4.073609 6.035688 6.087517 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643857 12.776481 11.402042 33 H 11.074175 12.194525 12.175156 11.023476 9.775734 34 H 6.937761 8.214748 8.683262 7.987241 6.667048 35 H 8.197006 9.055400 8.979406 8.022993 7.045087 36 H 6.270540 7.329576 7.304656 6.205471 4.916333 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631815 9.740138 9.747512 8.640730 7.374737 43 H 8.487256 9.693075 9.916918 8.980127 7.666302 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073574 5.610188 6.085548 0.000000 35 H 10.098231 8.024350 6.979210 4.187780 0.000000 36 H 8.618724 6.901068 4.882459 3.961572 5.184231 37 H 6.628427 9.736953 9.759679 5.032446 7.664703 38 H 4.579120 11.772929 11.295732 6.813313 8.525106 39 H 2.673591 14.052625 13.176776 8.982318 9.940502 40 H 2.673766 13.255369 11.196544 8.610457 8.216717 41 H 4.593569 10.783059 8.885525 6.287932 6.415650 42 H 11.050035 5.198643 2.576485 4.789562 6.248639 43 H 11.272333 4.796764 3.545950 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333149 4.693645 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882146 10.717045 8.887255 43 H 3.194339 6.906354 8.550986 10.577603 9.394373 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010052 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980812430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 360. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 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 -0.000000945 0.000000202 -0.000000527 2 9 0.000000493 0.000001893 -0.000000494 3 9 0.000001313 -0.000000091 0.000000650 4 8 -0.000000426 0.000000023 -0.000000215 5 1 -0.000000395 0.000000057 -0.000000218 6 7 0.000000846 -0.000000180 0.000000559 7 7 0.000000003 -0.000000224 0.000000054 8 7 0.000000450 -0.000000339 0.000000427 9 7 -0.000000199 -0.000000252 -0.000000213 10 7 -0.000000630 -0.000000596 -0.000000178 11 6 0.000000417 0.000000141 0.000000087 12 6 0.000000917 -0.000000460 0.000000428 13 6 0.000000201 -0.000000677 0.000000472 14 6 -0.000000044 -0.000000161 0.000000143 15 6 0.000000429 0.000000262 0.000000070 16 6 0.000000362 0.000000981 -0.000000207 17 6 0.000001020 0.000001325 -0.000000101 18 6 0.000001147 0.000001178 0.000000130 19 6 0.000001490 0.000001002 0.000000350 20 6 0.000001253 0.000000038 0.000000514 21 6 0.000000078 -0.000000278 0.000000201 22 6 -0.000000310 -0.000000125 -0.000000149 23 6 -0.000001175 -0.000000013 -0.000000614 24 6 -0.000000766 -0.000000087 -0.000000154 25 6 -0.000000714 -0.000000187 -0.000000222 26 6 -0.000001127 -0.000000138 -0.000000511 27 6 -0.000001141 -0.000000268 -0.000000452 28 6 -0.000000669 -0.000000436 -0.000000238 29 6 -0.000000225 -0.000000442 0.000000029 30 6 -0.000000280 -0.000000431 0.000000016 31 6 -0.000000713 -0.000000399 0.000000111 32 1 0.000000192 0.000000314 -0.000000010 33 1 0.000001236 -0.000000672 0.000000869 34 1 -0.000000092 0.000001025 -0.000000440 35 1 0.000001563 0.000001582 0.000000095 36 1 0.000000353 -0.000000581 0.000000378 37 1 -0.000001601 0.000000143 -0.000000782 38 1 -0.000001533 0.000000019 -0.000000732 39 1 -0.000001500 -0.000000132 -0.000000645 40 1 0.000000126 -0.000000635 0.000000328 41 1 0.000000091 -0.000000479 0.000000240 42 1 0.000000608 -0.000000865 0.000000613 43 1 -0.000000104 -0.000001037 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001893 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 0.000000232 RMS 0.000000056 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= 3.37D-11 DEPred=-3.12D-12 R=-1.08D+01 Trust test=-1.08D+01 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.59916666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36463 0.63537 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 -0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 -0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 -0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04262 0.00000 0.00000 -0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00001 0.00001 -0.09140 D76 3.02310 0.00000 0.00000 0.00001 0.00001 3.02311 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92117 0.00000 0.00000 0.00001 0.00001 -1.92116 D79 -2.68798 0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14158 0.00000 0.00000 -0.00000 0.00000 -3.14158 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D87 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D88 3.14091 0.00000 0.00000 0.00000 0.00000 3.14092 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-7.687821D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732478 5.276427 7.318777 2 9 0 -1.124403 7.878702 3.771787 3 9 0 3.833934 9.718398 3.960070 4 8 0 3.139081 5.677520 4.877582 5 1 0 3.376414 5.429723 3.957975 6 7 0 5.319143 7.406069 0.969656 7 7 0 4.495487 6.001712 2.519261 8 7 0 4.997227 7.113000 3.110239 9 7 0 2.016848 7.547584 8.471756 10 7 0 -0.447718 9.373971 15.437926 11 6 0 4.708867 6.227701 1.237353 12 6 0 5.478508 7.936207 2.169388 13 6 0 4.933972 7.260242 4.555032 14 6 0 3.530283 6.987450 5.059165 15 6 0 2.380738 8.044581 4.920331 16 6 0 1.044460 7.520394 4.566195 17 6 0 0.090681 8.348031 4.105461 18 6 0 0.283311 9.778587 4.194148 19 6 0 1.558800 10.217520 4.182714 20 6 0 2.589544 9.395961 4.384078 21 6 0 3.039337 7.615314 6.291260 22 6 0 2.290215 6.928041 7.363109 23 6 0 1.089587 5.482281 8.895314 24 6 0 1.333004 6.743723 9.357242 25 6 0 0.942554 7.293528 10.668600 26 6 0 0.246922 6.522304 11.606537 27 6 0 -0.112776 7.051945 12.832765 28 6 0 0.221295 8.374069 13.142937 29 6 0 0.915958 9.154770 12.215122 30 6 0 1.270529 8.614378 10.990997 31 6 0 -0.148962 8.927367 14.412673 32 1 0 4.414231 5.518383 0.477268 33 1 0 5.925162 8.892205 2.399011 34 1 0 0.837597 6.466769 4.694197 35 1 0 -0.579339 10.398790 4.431518 36 1 0 3.646342 8.420480 6.691198 37 1 0 0.579868 4.667479 9.386919 38 1 0 -0.019787 5.495989 11.383268 39 1 0 -0.651459 6.446406 13.552198 40 1 0 1.174704 10.179395 12.455799 41 1 0 1.808551 9.212736 10.266881 42 1 0 5.278492 8.256953 4.810763 43 1 0 5.595322 6.522911 5.016530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952154 5.291979 0.000000 4 O 2.845846 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313011 0.981533 0.000000 6 N 7.596768 7.042343 4.061439 4.797128 4.075560 7 N 5.585303 6.055995 4.040711 2.739821 1.910339 8 N 5.634126 6.204699 2.977174 2.938845 2.485782 9 N 2.562885 5.662756 5.326307 4.204121 5.167976 10 N 9.352204 11.781025 12.255299 11.749458 12.726758 11 C 6.837216 6.570859 4.512612 4.002273 3.132727 12 C 6.900969 6.794808 3.014527 4.231891 3.728311 13 C 4.671550 6.140022 2.758006 2.414681 2.476543 14 C 3.356419 4.910984 2.959441 1.379104 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958882 16 C 3.617383 2.337399 3.602746 2.807238 3.190431 17 C 4.738739 1.344633 3.988858 4.125595 4.397080 18 C 5.668583 2.402002 3.558839 5.043932 5.341880 19 C 5.854866 3.583087 2.339856 4.857132 5.126132 20 C 5.130066 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045886 4.663671 2.908990 3.875529 23 C 1.714979 6.074135 7.059232 4.514501 5.441476 24 C 2.543203 6.206798 6.650775 4.946318 5.920660 25 C 3.989234 7.223626 7.697041 6.400946 7.377664 26 C 4.705739 8.068684 9.030511 7.372726 8.335944 27 C 6.079597 9.154685 10.070313 8.703365 9.673053 28 C 6.767562 9.480229 9.959087 9.170657 10.148275 29 C 6.299400 8.779597 8.773719 8.418613 9.386709 30 C 4.984026 7.641592 7.564644 7.034947 8.002511 31 C 8.197106 10.736836 11.213657 10.596731 11.574218 32 H 7.352318 6.863047 5.486964 4.584113 3.633214 33 H 7.406520 7.253141 2.737286 4.923389 4.573321 34 H 3.017639 2.587245 4.482195 2.439953 2.839556 35 H 6.318178 2.661425 4.490231 6.026277 6.368976 36 H 3.733872 5.619296 3.029660 3.327213 4.060541 37 H 2.444696 6.689260 8.096383 5.282412 6.154277 38 H 4.431560 8.051841 9.369299 7.234318 8.165387 39 H 6.775511 9.896039 11.083032 9.497808 10.454977 40 H 7.123146 9.273142 8.914114 9.030783 9.980979 41 H 4.918500 7.250388 6.643323 6.581232 7.521415 42 H 5.267626 6.497662 2.224017 3.351869 3.512604 43 H 4.666436 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237252 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602789 13 C 3.608953 2.433214 1.453653 4.892127 12.323467 14 C 4.483230 2.890400 2.442540 3.774919 11.368318 15 C 4.964852 3.796132 3.315161 3.604448 10.972113 16 C 5.587583 4.290213 4.232038 4.024883 11.129100 17 C 6.169066 5.236751 5.156545 4.838943 11.391540 18 C 6.433179 5.900208 5.522791 5.126446 11.274780 19 C 5.689304 5.400394 4.755106 5.072893 11.463746 20 C 4.802984 4.316375 3.554084 4.522564 11.463551 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090779 5.402238 5.044702 1.299100 8.870261 23 C 9.187283 7.247346 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641274 8.983532 8.579148 2.458613 5.385868 26 C 11.817433 10.044895 9.751995 3.743086 4.826393 27 C 13.052376 11.344931 10.983778 4.878459 3.505831 28 C 13.233059 11.694413 11.182792 5.072181 2.591208 29 C 12.202725 10.805764 10.184522 4.219928 3.506299 30 C 10.875595 9.433806 8.845833 2.835775 4.827477 31 C 14.592095 13.098993 12.550706 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345825 14.520985 34 H 5.902435 4.280979 4.497672 4.102286 11.204088 35 H 7.465451 6.981754 6.606079 5.585078 11.054800 36 H 6.046762 4.896585 4.044461 2.566629 9.704418 37 H 10.040464 8.017293 8.055454 3.346257 7.734448 38 H 11.857314 9.960627 9.809596 4.102905 5.626911 39 H 13.960280 12.182550 11.890607 5.843231 3.488282 40 H 12.521949 11.278982 10.552439 4.848530 3.489133 41 H 10.100827 8.806585 8.111355 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123275 43 H 4.151318 2.778064 2.083235 5.078781 12.379514 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611999 1.516216 0.000000 15 C 4.720759 4.144347 2.695856 1.567882 0.000000 16 C 5.116652 5.057507 3.898219 2.589665 1.478453 17 C 5.835193 5.739918 4.984262 3.819894 2.449582 18 C 6.398200 5.872315 5.301032 4.368240 2.816614 19 C 5.875094 4.962055 4.502877 3.884361 2.437483 20 C 4.942801 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580339 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064527 4.789422 4.902341 24 C 8.808821 8.382868 6.024532 4.833312 4.740903 25 C 10.211244 9.655285 7.301249 6.185126 5.972860 26 C 11.292286 10.882481 8.499219 7.339271 7.181633 27 C 12.584959 12.072779 9.697109 8.585156 8.355212 28 C 12.903027 12.175746 9.859110 8.844177 8.507820 29 C 11.977700 11.100384 8.854979 7.920839 7.522771 30 C 10.613763 9.797336 7.528357 6.552863 6.197598 31 C 14.299502 13.511064 11.215553 10.236612 9.863228 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079889 2.879962 4.054621 4.431530 34 H 5.195541 5.483791 4.174836 2.766743 2.218538 35 H 7.454247 6.919470 6.345261 5.377748 3.813567 36 H 5.973412 4.902869 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001984 5.728583 5.882037 38 H 11.217627 11.003704 8.618418 7.404170 7.350333 39 H 13.432659 13.014007 10.621129 9.482157 9.287493 40 H 12.408050 11.373868 9.223648 8.393298 7.924344 41 H 9.942567 8.981510 6.797479 5.919170 5.502508 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639013 3.742881 4.083295 3.661889 2.647708 22 C 3.118575 4.179304 4.711219 4.633632 3.880058 23 C 4.785102 5.670364 6.419446 6.697107 6.157760 24 C 4.862160 5.630131 6.080279 6.236504 5.774566 25 C 6.107470 6.701676 6.966250 7.141163 6.828471 26 C 7.155324 7.721647 8.096185 8.395760 8.118479 27 C 8.360312 8.825365 9.067368 9.361539 9.174816 28 C 8.658340 9.038457 9.058550 9.245151 9.130743 29 C 7.822645 8.191368 8.070031 8.127869 8.011511 30 C 6.521195 6.990965 6.966142 7.000420 6.782481 31 C 10.017832 10.326261 10.263025 10.451459 10.406330 32 H 5.664162 6.313776 7.002073 6.630664 5.798987 33 H 5.513602 6.103217 5.986540 4.899303 3.914154 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725544 2.718673 37 H 5.620884 6.455971 7.292203 7.671050 7.171175 38 H 7.190501 7.817468 8.373527 8.754014 8.426568 39 H 9.207488 9.664771 9.977491 10.338945 10.161614 40 H 8.326650 8.617258 8.319261 8.282084 8.232145 41 H 5.995472 6.454602 6.286862 6.171633 5.937246 42 H 4.304575 5.236328 5.258081 4.251398 2.951244 43 H 4.680611 5.870450 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331662 7.342573 9.050859 9.478890 10.911779 33 H 5.010792 6.458563 8.787054 8.609347 9.786125 34 H 2.952528 3.073428 4.322280 4.697459 6.032250 35 H 4.929624 5.373515 6.847105 6.424899 7.131620 36 H 1.084757 2.125539 4.475280 3.907792 4.939657 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207029 7.351381 43 H 3.057996 4.073609 6.035687 6.087519 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926229 13.247789 13.643856 12.776479 11.402041 33 H 11.074176 12.194526 12.175159 11.023479 9.775736 34 H 6.937754 8.214739 8.683250 7.987227 6.667035 35 H 8.196996 9.055386 8.979384 8.022966 7.045063 36 H 6.270541 7.329577 7.304658 6.205475 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631816 9.740140 9.747516 8.640735 7.374742 43 H 8.487260 9.693080 9.916927 8.980137 7.666311 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073561 5.610190 6.085551 0.000000 35 H 10.098206 8.024350 6.979213 4.187780 0.000000 36 H 8.618727 6.901068 4.882459 3.961571 5.184230 37 H 6.628427 9.736953 9.759679 5.032445 7.664704 38 H 4.579120 11.772928 11.295732 6.813310 8.525103 39 H 2.673591 14.052624 13.176777 8.982310 9.940491 40 H 2.673766 13.255367 11.196548 8.610442 8.216684 41 H 4.593569 10.783058 8.885528 6.287917 6.415622 42 H 11.050040 5.198643 2.576485 4.789561 6.248638 43 H 11.272343 4.796764 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333150 4.693645 2.450829 0.000000 40 H 6.514093 6.336646 4.950902 4.297927 0.000000 41 H 4.097641 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476804 8.882145 10.717047 8.887262 43 H 3.194339 6.906352 8.550986 10.577607 9.394385 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010063 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983289654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2125. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2130 1800. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1031 316. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001062 0.000000052 -0.000000511 2 9 0.000000670 0.000001930 -0.000000481 3 9 0.000001355 -0.000000113 0.000000693 4 8 -0.000000464 -0.000000034 -0.000000180 5 1 -0.000000394 0.000000072 -0.000000225 6 7 0.000000894 -0.000000145 0.000000467 7 7 0.000000118 -0.000000080 0.000000073 8 7 0.000000386 -0.000000432 0.000000326 9 7 -0.000000262 -0.000000228 0.000000097 10 7 -0.000000643 -0.000000520 0.000000061 11 6 0.000000343 -0.000000013 0.000000166 12 6 0.000000866 -0.000000399 0.000000660 13 6 0.000000276 -0.000000679 0.000000332 14 6 0.000000119 -0.000000201 0.000000063 15 6 0.000000521 0.000000276 0.000000211 16 6 0.000000326 0.000000856 -0.000000190 17 6 0.000000647 0.000001394 -0.000000232 18 6 0.000001392 0.000001354 0.000000088 19 6 0.000001497 0.000000568 0.000000439 20 6 0.000001073 0.000000489 0.000000341 21 6 0.000000125 -0.000000200 0.000000097 22 6 -0.000000375 -0.000000151 -0.000000064 23 6 -0.000001197 0.000000098 -0.000000550 24 6 -0.000000706 -0.000000164 -0.000000375 25 6 -0.000000731 -0.000000240 -0.000000286 26 6 -0.000001223 -0.000000116 -0.000000491 27 6 -0.000001156 -0.000000147 -0.000000460 28 6 -0.000000675 -0.000000364 -0.000000099 29 6 -0.000000230 -0.000000555 0.000000155 30 6 -0.000000224 -0.000000374 0.000000075 31 6 -0.000000614 -0.000000589 -0.000000381 32 1 0.000000205 0.000000294 -0.000000042 33 1 0.000001243 -0.000000653 0.000000841 34 1 -0.000000104 0.000000905 -0.000000419 35 1 0.000001519 0.000001575 0.000000089 36 1 0.000000385 -0.000000547 0.000000400 37 1 -0.000001564 0.000000193 -0.000000824 38 1 -0.000001574 0.000000043 -0.000000755 39 1 -0.000001524 -0.000000123 -0.000000681 40 1 0.000000182 -0.000000665 0.000000332 41 1 0.000000125 -0.000000500 0.000000254 42 1 0.000000609 -0.000000853 0.000000628 43 1 -0.000000151 -0.000001014 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001930 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 0.000000157 RMS 0.000000048 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -4.82D-11 DEPred=-7.69D-12 R= 6.27D+00 Trust test= 6.27D+00 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.76864743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71665 0.28335 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00000 -0.00002 -0.00002 -0.09143 D76 3.02311 -0.00000 -0.00000 -0.00002 -0.00002 3.02309 D77 1.24751 -0.00000 -0.00000 -0.00002 -0.00002 1.24749 D78 -1.92116 -0.00000 -0.00000 -0.00002 -0.00002 -1.92118 D79 -2.68797 -0.00000 -0.00000 -0.00002 -0.00002 -2.68799 D80 0.42654 -0.00000 -0.00000 -0.00002 -0.00002 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 -0.00000 -0.00000 0.00000 0.00000 -3.14157 D86 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D87 -0.00067 -0.00000 -0.00000 0.00000 0.00000 -0.00066 D88 3.14092 -0.00000 -0.00000 0.00000 -0.00000 3.14092 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.613950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732436 5.276443 7.318763 2 9 0 -1.124400 7.878684 3.771734 3 9 0 3.833926 9.718404 3.960072 4 8 0 3.139079 5.677525 4.877587 5 1 0 3.376421 5.429724 3.957984 6 7 0 5.319162 7.406065 0.969671 7 7 0 4.495510 6.001707 2.519277 8 7 0 4.997235 7.113002 3.110254 9 7 0 2.016835 7.547590 8.471756 10 7 0 -0.447660 9.373950 15.437958 11 6 0 4.708896 6.227692 1.237370 12 6 0 5.478514 7.936210 2.169402 13 6 0 4.933967 7.260252 4.555045 14 6 0 3.530274 6.987457 5.059168 15 6 0 2.380726 8.044583 4.920320 16 6 0 1.044454 7.520388 4.566171 17 6 0 0.090678 8.348020 4.105422 18 6 0 0.283300 9.778577 4.194107 19 6 0 1.558786 10.217516 4.182687 20 6 0 2.589533 9.395962 4.384066 21 6 0 3.039315 7.615324 6.291256 22 6 0 2.290191 6.928052 7.363103 23 6 0 1.089552 5.482295 8.895304 24 6 0 1.332985 6.743731 9.357239 25 6 0 0.942550 7.293530 10.668604 26 6 0 0.246916 6.522307 11.606540 27 6 0 -0.112766 7.051942 12.832775 28 6 0 0.221322 8.374060 13.142954 29 6 0 0.915985 9.154761 12.215140 30 6 0 1.270541 8.614375 10.991008 31 6 0 -0.148918 8.927352 14.412698 32 1 0 4.414272 5.518368 0.477287 33 1 0 5.925157 8.892214 2.399024 34 1 0 0.837595 6.466763 4.694173 35 1 0 -0.579356 10.398777 4.431463 36 1 0 3.646314 8.420494 6.691196 37 1 0 0.579826 4.667495 9.386905 38 1 0 -0.019805 5.495996 11.383265 39 1 0 -0.651449 6.446403 13.552208 40 1 0 1.174744 10.179382 12.455823 41 1 0 1.808563 9.212733 10.266893 42 1 0 5.278482 8.256965 4.810775 43 1 0 5.595315 6.522925 5.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744465 5.127327 4.313014 0.981533 0.000000 6 N 7.596766 7.042330 4.061444 4.797127 4.075559 7 N 5.585307 6.055995 4.040720 2.739822 1.910340 8 N 5.634129 6.204695 2.977179 2.938845 2.485782 9 N 2.562885 5.662789 5.326307 4.204120 5.167975 10 N 9.352203 11.781111 12.255305 11.749455 12.726756 11 C 6.837216 6.570853 4.512620 4.002273 3.132727 12 C 6.900970 6.794796 3.014529 4.231889 3.728310 13 C 4.671556 6.140020 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379105 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958883 16 C 3.617371 2.337399 3.602746 2.807237 3.190429 17 C 4.738725 1.344633 3.988858 4.125595 4.397078 18 C 5.668570 2.402002 3.558839 5.043932 5.341879 19 C 5.854855 3.583086 2.339857 4.857132 5.126133 20 C 5.130059 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045896 4.663669 2.908989 3.875528 23 C 1.714980 6.074144 7.059230 4.514501 5.441476 24 C 2.543202 6.206829 6.650774 4.946317 5.920659 25 C 3.989234 7.223676 7.697043 6.400944 7.377664 26 C 4.705738 8.068733 9.030512 7.372724 8.335943 27 C 6.079597 9.154746 10.070316 8.703363 9.673052 28 C 6.767562 9.480302 9.959091 9.170654 10.148273 29 C 6.299400 8.779672 8.773723 8.418610 9.386707 30 C 4.984026 7.641656 7.564648 7.034944 8.002510 31 C 8.197106 10.736917 11.213662 10.596728 11.574216 32 H 7.352317 6.863043 5.486975 4.584113 3.633214 33 H 7.406520 7.253126 2.737281 4.923387 4.573319 34 H 3.017627 2.587245 4.482195 2.439952 2.839554 35 H 6.318163 2.661426 4.490231 6.026276 6.368975 36 H 3.733875 5.619299 3.029655 3.327212 4.060541 37 H 2.444696 6.689265 8.096380 5.282413 6.154277 38 H 4.431560 8.051878 9.369299 7.234317 8.165387 39 H 6.775511 9.896099 11.083035 9.497806 10.454976 40 H 7.123146 9.273223 8.914120 9.030780 9.980977 41 H 4.918499 7.250451 6.643327 6.581229 7.521414 42 H 5.267633 6.497662 2.224015 3.351869 3.512604 43 H 4.666447 6.967226 3.798649 2.601367 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149582 0.000000 10 N 15.699048 14.237249 13.664957 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602781 13 C 3.608953 2.433214 1.453653 4.892121 12.323450 14 C 4.483228 2.890403 2.442540 3.774918 11.368315 15 C 4.964850 3.796138 3.315163 3.604457 10.972132 16 C 5.587576 4.290216 4.232037 4.024904 11.129144 17 C 6.169057 5.236753 5.156543 4.838970 11.391607 18 C 6.433172 5.900213 5.522790 5.126473 11.274849 19 C 5.689301 5.400399 4.755107 5.072911 11.463793 20 C 4.802984 4.316382 3.554087 4.522574 11.463575 21 C 5.793164 4.353399 3.768893 2.409281 9.945548 22 C 7.090778 5.402240 5.044703 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579144 2.458612 5.385868 26 C 11.817431 10.044895 9.751991 3.743086 4.826393 27 C 13.052374 11.344930 10.983773 4.878459 3.505831 28 C 13.233057 11.694411 11.182785 5.072180 2.591208 29 C 12.202724 10.805762 10.184514 4.219928 3.506298 30 C 10.875594 9.433805 8.845827 2.835775 4.827477 31 C 14.592093 13.098991 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345820 14.520974 34 H 5.902427 4.280980 4.497670 4.102307 11.204130 35 H 7.465443 6.981758 6.606079 5.585108 11.054887 36 H 6.046762 4.896587 4.044461 2.566623 9.704409 37 H 10.040463 8.017295 8.055455 3.346257 7.734448 38 H 11.857313 9.960627 9.809593 4.102905 5.626911 39 H 13.960279 12.182549 11.890602 5.843231 3.488282 40 H 12.521947 11.278980 10.552430 4.848529 3.489132 41 H 10.100825 8.806583 8.111349 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123257 43 H 4.151319 2.778061 2.083235 5.078769 12.379482 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144344 2.695857 1.567883 0.000000 16 C 5.116650 5.057499 3.898219 2.589665 1.478453 17 C 5.835190 5.739908 4.984261 3.819894 2.449582 18 C 6.398201 5.872307 5.301032 4.368240 2.816614 19 C 5.875097 4.962049 4.502877 3.884361 2.437483 20 C 4.942806 3.921967 3.175983 2.672387 1.468807 21 C 5.500435 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024528 4.833311 4.740910 25 C 10.211245 9.655280 7.301241 6.185125 5.972871 26 C 11.292287 10.882477 8.499211 7.339270 7.181644 27 C 12.584960 12.072774 9.697099 8.585154 8.355225 28 C 12.903028 12.175739 9.859096 8.844175 8.507837 29 C 11.977701 11.100378 8.854965 7.920836 7.522789 30 C 10.613764 9.797331 7.528344 6.552861 6.197615 31 C 14.299503 13.511057 11.215537 10.236610 9.863246 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079888 2.879963 4.054618 4.431524 34 H 5.195538 5.483783 4.174836 2.766743 2.218538 35 H 7.454246 6.919462 6.345262 5.377749 3.813567 36 H 5.973414 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728585 5.882036 38 H 11.217628 11.003701 8.618413 7.404169 7.350340 39 H 13.432660 13.014002 10.621119 9.482156 9.287505 40 H 12.408052 11.373861 9.223631 8.393295 7.924365 41 H 9.942569 8.981504 6.797465 5.919167 5.502525 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083298 3.661889 2.647707 22 C 3.118581 4.179312 4.711225 4.633635 3.880058 23 C 4.785107 5.670370 6.419450 6.697108 6.157759 24 C 4.862178 5.630156 6.080302 6.236518 5.774573 25 C 6.107498 6.701715 6.966289 7.141187 6.828484 26 C 7.155349 7.721684 8.096221 8.395783 8.118490 27 C 8.360343 8.825412 9.067414 9.361569 9.174832 28 C 8.658378 9.038514 9.058608 9.245190 9.130763 29 C 7.822685 8.191427 8.070093 8.127911 8.011533 30 C 6.521231 6.991017 6.966196 7.000456 6.782500 31 C 10.017873 10.326324 10.263090 10.451503 10.406353 32 H 5.664162 6.313776 7.002076 6.630669 5.798994 33 H 5.513592 6.103204 5.986528 4.899293 3.914147 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403374 3.725544 2.718671 37 H 5.620886 6.455973 7.292204 7.671048 7.171173 38 H 7.190520 7.817496 8.373552 8.754029 8.426575 39 H 9.207518 9.664816 9.977535 10.338973 10.161629 40 H 8.326693 8.617324 8.319331 8.282133 8.232171 41 H 5.995508 6.454655 6.286918 6.171672 5.937267 42 H 4.304576 5.236328 5.258082 4.251398 2.951245 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010789 6.458560 8.787052 8.609343 9.786119 34 H 2.952531 3.073436 4.322286 4.697479 6.032278 35 H 4.929627 5.373523 6.847110 6.424926 7.131667 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482993 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207025 7.351372 43 H 3.057996 4.073607 6.035687 6.087509 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643861 12.776484 11.402045 33 H 11.074170 12.194519 12.175149 11.023469 9.775728 34 H 6.937781 8.214771 8.683287 7.987265 6.667069 35 H 8.197040 9.055443 8.979456 8.023044 7.045129 36 H 6.270536 7.329571 7.304650 6.205465 4.916327 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631808 9.740130 9.747502 8.640720 7.374728 43 H 8.487244 9.693059 9.916900 8.980109 7.666287 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461946 4.166375 0.000000 34 H 10.073601 5.610188 6.085541 0.000000 35 H 10.098288 8.024352 6.979200 4.187780 0.000000 36 H 8.618717 6.901069 4.882457 3.961573 5.184234 37 H 6.628427 9.736953 9.759677 5.032449 7.664705 38 H 4.579120 11.772931 11.295728 6.813330 8.525134 39 H 2.673591 14.052628 13.176770 8.982341 9.940545 40 H 2.673766 13.255373 11.196537 8.610482 8.216772 41 H 4.593569 10.783062 8.885519 6.287951 6.415691 42 H 11.050023 5.198644 2.576485 4.789562 6.248640 43 H 11.272313 4.796763 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243083 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882141 10.717037 8.887244 43 H 3.194339 6.906355 8.550976 10.577587 9.394353 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010038 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201956 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975191643 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000024 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2651. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2651. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2476 2402. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001020 -0.000000080 -0.000000439 2 9 0.000000680 0.000001933 -0.000000409 3 9 0.000001246 -0.000000162 0.000000673 4 8 -0.000000414 -0.000000010 -0.000000373 5 1 -0.000000412 0.000000072 -0.000000114 6 7 0.000000928 -0.000000012 0.000000203 7 7 0.000000063 0.000000083 0.000000100 8 7 0.000000360 -0.000000507 0.000000236 9 7 -0.000000394 -0.000000201 0.000000100 10 7 -0.000000643 -0.000000641 -0.000000354 11 6 0.000000251 -0.000000093 0.000000375 12 6 0.000000947 -0.000000567 0.000000867 13 6 0.000000272 -0.000000627 0.000000310 14 6 -0.000000058 -0.000000399 0.000000077 15 6 0.000000780 0.000000477 0.000000014 16 6 0.000000313 0.000000880 -0.000000176 17 6 0.000000531 0.000001327 -0.000000250 18 6 0.000001462 0.000001318 0.000000152 19 6 0.000001589 0.000000732 0.000000431 20 6 0.000001031 0.000000389 0.000000303 21 6 0.000000190 -0.000000196 0.000000185 22 6 -0.000000332 -0.000000161 -0.000000057 23 6 -0.000001039 0.000000173 -0.000000586 24 6 -0.000000751 -0.000000170 -0.000000349 25 6 -0.000000690 -0.000000207 -0.000000243 26 6 -0.000001095 -0.000000099 -0.000000604 27 6 -0.000001200 -0.000000271 -0.000000452 28 6 -0.000000708 -0.000000461 -0.000000250 29 6 -0.000000176 -0.000000378 0.000000039 30 6 -0.000000257 -0.000000556 -0.000000011 31 6 -0.000000726 -0.000000321 0.000000354 32 1 0.000000167 0.000000340 -0.000000080 33 1 0.000001254 -0.000000650 0.000000841 34 1 -0.000000107 0.000000878 -0.000000430 35 1 0.000001505 0.000001587 0.000000128 36 1 0.000000367 -0.000000518 0.000000432 37 1 -0.000001558 0.000000192 -0.000000843 38 1 -0.000001546 0.000000036 -0.000000725 39 1 -0.000001532 -0.000000115 -0.000000648 40 1 0.000000121 -0.000000640 0.000000336 41 1 0.000000116 -0.000000483 0.000000249 42 1 0.000000592 -0.000000855 0.000000635 43 1 -0.000000106 -0.000001034 0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001933 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 0.000000320 RMS 0.000000085 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= 3.18D-11 DEPred=-1.61D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.59746712D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48988 0.51012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00000 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00000 0.00001 1.18540 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97484 0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 -0.00000 -0.00000 -0.00001 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00001 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00001 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 0.00001 0.00003 -0.09140 D76 3.02309 0.00000 0.00001 0.00001 0.00003 3.02311 D77 1.24749 0.00000 0.00001 0.00001 0.00002 1.24751 D78 -1.92118 0.00000 0.00001 0.00001 0.00002 -1.92116 D79 -2.68799 0.00000 0.00001 0.00001 0.00002 -2.68797 D80 0.42652 0.00000 0.00001 0.00001 0.00002 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D86 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D87 -0.00066 0.00000 -0.00000 -0.00001 -0.00001 -0.00068 D88 3.14092 0.00000 0.00000 -0.00001 -0.00001 3.14091 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.348660D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732484 5.276425 7.318778 2 9 0 -1.124406 7.878698 3.771796 3 9 0 3.833929 9.718398 3.960063 4 8 0 3.139084 5.677520 4.877581 5 1 0 3.376417 5.429723 3.957974 6 7 0 5.319143 7.406069 0.969654 7 7 0 4.495488 6.001713 2.519260 8 7 0 4.997227 7.113001 3.110237 9 7 0 2.016850 7.547584 8.471756 10 7 0 -0.447722 9.373972 15.437923 11 6 0 4.708867 6.227701 1.237352 12 6 0 5.478508 7.936207 2.169385 13 6 0 4.933973 7.260245 4.555030 14 6 0 3.530284 6.987451 5.059164 15 6 0 2.380738 8.044580 4.920331 16 6 0 1.044460 7.520391 4.566198 17 6 0 0.090679 8.348028 4.105468 18 6 0 0.283308 9.778585 4.194157 19 6 0 1.558796 10.217518 4.182718 20 6 0 2.589542 9.395960 4.384078 21 6 0 3.039339 7.615314 6.291260 22 6 0 2.290218 6.928041 7.363109 23 6 0 1.089591 5.482280 8.895315 24 6 0 1.333006 6.743723 9.357242 25 6 0 0.942555 7.293528 10.668599 26 6 0 0.246913 6.522308 11.606532 27 6 0 -0.112786 7.051949 12.832760 28 6 0 0.221293 8.374070 13.142935 29 6 0 0.915965 9.154768 12.215124 30 6 0 1.270537 8.614375 10.991000 31 6 0 -0.148965 8.927369 14.412671 32 1 0 4.414231 5.518383 0.477268 33 1 0 5.925161 8.892206 2.399008 34 1 0 0.837599 6.466766 4.694198 35 1 0 -0.579342 10.398787 4.431531 36 1 0 3.646344 8.420480 6.691197 37 1 0 0.579873 4.667478 9.386920 38 1 0 -0.019804 5.495995 11.383259 39 1 0 -0.651477 6.446413 13.552189 40 1 0 1.174717 10.179391 12.455804 41 1 0 1.808566 9.212731 10.266887 42 1 0 5.278491 8.256957 4.810760 43 1 0 5.595324 6.522915 5.016529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845847 4.923951 4.201589 0.000000 5 H 3.744465 5.127333 4.313011 0.981533 0.000000 6 N 7.596769 7.042350 4.061437 4.797129 4.075560 7 N 5.585303 6.055999 4.040708 2.739820 1.910338 8 N 5.634126 6.204703 2.977173 2.938845 2.485782 9 N 2.562885 5.662751 5.326311 4.204122 5.167976 10 N 9.352203 11.781013 12.255303 11.749458 12.726758 11 C 6.837216 6.570865 4.512609 4.002273 3.132727 12 C 6.900970 6.794814 3.014526 4.231891 3.728311 13 C 4.671550 6.140024 2.758006 2.414682 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958883 16 C 3.617383 2.337399 3.602746 2.807238 3.190432 17 C 4.738737 1.344633 3.988857 4.125597 4.397082 18 C 5.668581 2.402003 3.558839 5.043933 5.341882 19 C 5.854864 3.583086 2.339856 4.857132 5.126133 20 C 5.130067 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873791 3.238644 2.400726 3.214755 22 C 1.743808 5.045883 4.663674 2.908990 3.875529 23 C 1.714979 6.074129 7.059235 4.514501 5.441476 24 C 2.543202 6.206790 6.650778 4.946318 5.920660 25 C 3.989234 7.223617 7.697045 6.400946 7.377665 26 C 4.705739 8.068667 9.030513 7.372726 8.335944 27 C 6.079597 9.154668 10.070316 8.703366 9.673054 28 C 6.767562 9.480218 9.959091 9.170657 10.148275 29 C 6.299400 8.779593 8.773724 8.418613 9.386709 30 C 4.984026 7.641589 7.564649 7.034947 8.002511 31 C 8.197106 10.736825 11.213661 10.596731 11.574218 32 H 7.352318 6.863054 5.486961 4.584112 3.633213 33 H 7.406521 7.253147 2.737286 4.923390 4.573321 34 H 3.017640 2.587246 4.482194 2.439953 2.839556 35 H 6.318174 2.661427 4.490231 6.026277 6.368978 36 H 3.733872 5.619295 3.029665 3.327213 4.060542 37 H 2.444696 6.689254 8.096385 5.282412 6.154277 38 H 4.431560 8.051819 9.369300 7.234319 8.165388 39 H 6.775511 9.896019 11.083034 9.497809 10.454977 40 H 7.123146 9.273141 8.914120 9.030783 9.980979 41 H 4.918500 7.250392 6.643330 6.581232 7.521415 42 H 5.267627 6.497662 2.224018 3.351869 3.512604 43 H 4.666437 6.967229 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149585 0.000000 10 N 15.699051 14.237252 13.664967 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602790 13 C 3.608953 2.433214 1.453653 4.892128 12.323468 14 C 4.483230 2.890400 2.442540 3.774919 11.368318 15 C 4.964854 3.796132 3.315161 3.604447 10.972111 16 C 5.587586 4.290214 4.232040 4.024881 11.129096 17 C 6.169073 5.236754 5.156548 4.838938 11.391531 18 C 6.433186 5.900212 5.522794 5.126440 11.274769 19 C 5.689309 5.400395 4.755108 5.072889 11.463740 20 C 4.802986 4.316375 3.554085 4.522564 11.463550 21 C 5.793167 4.353396 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817434 10.044895 9.751996 3.743085 4.826393 27 C 13.052377 11.344931 10.983780 4.878459 3.505831 28 C 13.233060 11.694413 11.182793 5.072181 2.591208 29 C 12.202726 10.805763 10.184522 4.219928 3.506298 30 C 10.875596 9.433806 8.845833 2.835775 4.827477 31 C 14.592096 13.098993 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345827 14.520987 34 H 5.902437 4.280979 4.497672 4.102285 11.204085 35 H 7.465459 6.981757 6.606082 5.585068 11.054784 36 H 6.046764 4.896585 4.044461 2.566629 9.704419 37 H 10.040465 8.017292 8.055455 3.346257 7.734448 38 H 11.857315 9.960627 9.809598 4.102905 5.626911 39 H 13.960281 12.182551 11.890608 5.843231 3.488282 40 H 12.521950 11.278981 10.552438 4.848529 3.489133 41 H 10.100828 8.806584 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123277 43 H 4.151317 2.778065 2.083236 5.078782 12.379516 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611999 1.516216 0.000000 15 C 4.720759 4.144348 2.695855 1.567882 0.000000 16 C 5.116654 5.057509 3.898220 2.589665 1.478454 17 C 5.835198 5.739923 4.984263 3.819894 2.449582 18 C 6.398206 5.872321 5.301033 4.368240 2.816614 19 C 5.875098 4.962059 4.502877 3.884361 2.437482 20 C 4.942802 3.921972 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623083 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902340 24 C 8.808821 8.382869 6.024533 4.833312 4.740902 25 C 10.211244 9.655286 7.301251 6.185126 5.972859 26 C 11.292286 10.882483 8.499222 7.339272 7.181630 27 C 12.584959 12.072781 9.697112 8.585156 8.355209 28 C 12.903027 12.175747 9.859111 8.844178 8.507819 29 C 11.977700 11.100385 8.854979 7.920839 7.522771 30 C 10.613763 9.797337 7.528356 6.552863 6.197599 31 C 14.299502 13.511066 11.215554 10.236613 9.863226 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054622 4.431532 34 H 5.195542 5.483792 4.174836 2.766743 2.218538 35 H 7.454253 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750881 2.174989 2.208852 37 H 9.268136 9.315257 7.001985 5.728583 5.882037 38 H 11.217627 11.003706 8.618422 7.404171 7.350329 39 H 13.432659 13.014009 10.621133 9.482158 9.287489 40 H 12.408051 11.373869 9.223646 8.393298 7.924346 41 H 9.942568 8.981510 6.797477 5.919169 5.502511 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661887 2.647709 22 C 3.118574 4.179302 4.711215 4.633630 3.880058 23 C 4.785100 5.670359 6.419440 6.697103 6.157760 24 C 4.862157 5.630125 6.080271 6.236500 5.774566 25 C 6.107467 6.701668 6.966241 7.141157 6.828470 26 C 7.155316 7.721633 8.096170 8.395750 8.118475 27 C 8.360305 8.825352 9.067353 9.361529 9.174813 28 C 8.658336 9.038448 9.058539 9.245144 9.130742 29 C 7.822644 8.191364 8.070026 8.127866 8.011512 30 C 6.521196 6.990963 6.966139 7.000419 6.782483 31 C 10.017828 10.326253 10.263014 10.451452 10.406329 32 H 5.664164 6.313781 7.002079 6.630667 5.798988 33 H 5.513605 6.103222 5.986546 4.899308 3.914157 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718675 37 H 5.620882 6.455966 7.292198 7.671046 7.171175 38 H 7.190491 7.817451 8.373509 8.754002 8.426563 39 H 9.207479 9.664755 9.977473 10.338933 10.161610 40 H 8.326652 8.617258 8.319259 8.282084 8.232148 41 H 5.995476 6.454606 6.286864 6.171636 5.937251 42 H 4.304575 5.236328 5.258080 4.251396 2.951243 43 H 4.680612 5.870451 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010793 6.458564 8.787055 8.609349 9.786127 34 H 2.952529 3.073428 4.322279 4.697458 6.032248 35 H 4.929621 5.373509 6.847097 6.424888 7.131607 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039108 2.673876 2.143523 42 H 2.759961 4.148527 6.475284 6.207030 7.351382 43 H 3.057996 4.073609 6.035688 6.087521 7.361251 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926229 13.247788 13.643856 12.776480 11.402041 33 H 11.074178 12.194529 12.175161 11.023480 9.775737 34 H 6.937748 8.214734 8.683248 7.987228 6.667036 35 H 8.196976 9.055365 8.979368 8.022957 7.045056 36 H 6.270542 7.329579 7.304659 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631819 9.740143 9.747518 8.640735 7.374741 43 H 8.487264 9.693084 9.916928 8.980135 7.666309 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073558 5.610190 6.085552 0.000000 35 H 10.098190 8.024358 6.979219 4.187780 0.000000 36 H 8.618727 6.901068 4.882461 3.961572 5.184226 37 H 6.628427 9.736952 9.759680 5.032444 7.664696 38 H 4.579120 11.772927 11.295735 6.813301 8.525079 39 H 2.673591 14.052623 13.176780 8.982303 9.940466 40 H 2.673766 13.255368 11.196549 8.610445 8.216679 41 H 4.593569 10.783059 8.885528 6.287922 6.415623 42 H 11.050042 5.198643 2.576484 4.789561 6.248636 43 H 11.272344 4.796765 3.545948 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633905 2.243084 0.000000 39 H 8.333152 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097639 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476805 8.882150 10.717051 8.887261 43 H 3.194338 6.906353 8.550994 10.577613 9.394381 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010058 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201969 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983762783 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1211 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000990 0.000000161 -0.000000550 2 9 0.000000569 0.000001915 -0.000000500 3 9 0.000001415 -0.000000090 0.000000652 4 8 -0.000000473 -0.000000006 -0.000000115 5 1 -0.000000389 0.000000077 -0.000000274 6 7 0.000000852 -0.000000209 0.000000586 7 7 0.000000054 -0.000000204 0.000000053 8 7 0.000000448 -0.000000395 0.000000445 9 7 -0.000000211 -0.000000268 -0.000000051 10 7 -0.000000643 -0.000000527 0.000000042 11 6 0.000000395 0.000000111 0.000000034 12 6 0.000000878 -0.000000371 0.000000473 13 6 0.000000248 -0.000000683 0.000000406 14 6 0.000000130 -0.000000130 0.000000122 15 6 0.000000306 0.000000169 0.000000151 16 6 0.000000405 0.000000862 -0.000000171 17 6 0.000000878 0.000001396 -0.000000158 18 6 0.000001260 0.000001262 0.000000113 19 6 0.000001427 0.000000808 0.000000374 20 6 0.000001159 0.000000258 0.000000490 21 6 0.000000082 -0.000000259 0.000000129 22 6 -0.000000360 -0.000000112 -0.000000153 23 6 -0.000001234 0.000000016 -0.000000559 24 6 -0.000000704 -0.000000092 -0.000000294 25 6 -0.000000740 -0.000000238 -0.000000244 26 6 -0.000001208 -0.000000119 -0.000000464 27 6 -0.000001149 -0.000000236 -0.000000497 28 6 -0.000000656 -0.000000376 -0.000000157 29 6 -0.000000219 -0.000000535 0.000000075 30 6 -0.000000237 -0.000000341 0.000000079 31 6 -0.000000654 -0.000000532 -0.000000252 32 1 0.000000207 0.000000303 -0.000000008 33 1 0.000001246 -0.000000677 0.000000845 34 1 -0.000000090 0.000001028 -0.000000423 35 1 0.000001537 0.000001570 0.000000067 36 1 0.000000371 -0.000000568 0.000000375 37 1 -0.000001578 0.000000160 -0.000000790 38 1 -0.000001555 0.000000034 -0.000000746 39 1 -0.000001515 -0.000000128 -0.000000660 40 1 0.000000165 -0.000000648 0.000000334 41 1 0.000000108 -0.000000498 0.000000255 42 1 0.000000607 -0.000000868 0.000000626 43 1 -0.000000140 -0.000001026 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 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 0.000000132 RMS 0.000000035 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= -3.18D-11 DEPred=-3.35D-11 R= 9.51D-01 Trust test= 9.51D-01 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-2.35359062D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178876D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87104 -0.00000 0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18539 D23 2.25191 -0.00000 0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97483 -0.00000 0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36163 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00001 -0.00001 0.03128 D54 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 -0.00003 -0.00003 -0.09143 D76 3.02311 -0.00000 0.00000 -0.00003 -0.00003 3.02309 D77 1.24751 -0.00000 0.00000 -0.00002 -0.00002 1.24749 D78 -1.92116 -0.00000 0.00000 -0.00002 -0.00002 -1.92118 D79 -2.68797 -0.00000 0.00000 -0.00002 -0.00002 -2.68799 D80 0.42654 -0.00000 0.00000 -0.00002 -0.00002 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00000 0.00004 0.00004 -3.14155 D86 -0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D87 -0.00068 0.00000 0.00000 0.00004 0.00004 -0.00064 D88 3.14091 -0.00000 0.00000 0.00004 0.00004 3.14095 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.046037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732428 5.276444 7.318760 2 9 0 -1.124397 7.878698 3.771732 3 9 0 3.833935 9.718402 3.960077 4 8 0 3.139073 5.677524 4.877586 5 1 0 3.376415 5.429723 3.957982 6 7 0 5.319161 7.406064 0.969672 7 7 0 4.495506 6.001705 2.519276 8 7 0 4.997234 7.112998 3.110254 9 7 0 2.016836 7.547588 8.471756 10 7 0 -0.447664 9.373951 15.437956 11 6 0 4.708891 6.227692 1.237369 12 6 0 5.478515 7.936206 2.169403 13 6 0 4.933968 7.260245 4.555046 14 6 0 3.530274 6.987455 5.059168 15 6 0 2.380728 8.044585 4.920321 16 6 0 1.044455 7.520395 4.566171 17 6 0 0.090682 8.348030 4.105422 18 6 0 0.283309 9.778586 4.194107 19 6 0 1.558797 10.217521 4.182689 20 6 0 2.589540 9.395964 4.384069 21 6 0 3.039316 7.615322 6.291257 22 6 0 2.290189 6.928050 7.363103 23 6 0 1.089545 5.482296 8.895301 24 6 0 1.332984 6.743730 9.357239 25 6 0 0.942550 7.293529 10.668604 26 6 0 0.246941 6.522297 11.606552 27 6 0 -0.112742 7.051933 12.832787 28 6 0 0.221320 8.374060 13.142954 29 6 0 0.915959 9.154769 12.215128 30 6 0 1.270516 8.614382 10.990997 31 6 0 -0.148921 8.927352 14.412697 32 1 0 4.414265 5.518370 0.477285 33 1 0 5.925161 8.892208 2.399026 34 1 0 0.837592 6.466770 4.694172 35 1 0 -0.579345 10.398789 4.431463 36 1 0 3.646317 8.420489 6.691198 37 1 0 0.579814 4.667498 9.386901 38 1 0 -0.019758 5.495978 11.383287 39 1 0 -0.651405 6.446386 13.552228 40 1 0 1.174698 10.179397 12.455802 41 1 0 1.808519 9.212747 10.266873 42 1 0 5.278486 8.256957 4.810778 43 1 0 5.595313 6.522915 5.016552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744465 5.127326 4.313014 0.981533 0.000000 6 N 7.596766 7.042326 4.061444 4.797126 4.075558 7 N 5.585307 6.055993 4.040720 2.739822 1.910340 8 N 5.634129 6.204693 2.977179 2.938845 2.485781 9 N 2.562885 5.662791 5.326306 4.204120 5.167975 10 N 9.352203 11.781109 12.255303 11.749455 12.726756 11 C 6.837216 6.570850 4.512621 4.002273 3.132727 12 C 6.900969 6.794793 3.014528 4.231889 3.728309 13 C 4.671557 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379105 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958883 16 C 3.617370 2.337399 3.602747 2.807237 3.190429 17 C 4.738724 1.344633 3.988858 4.125594 4.397078 18 C 5.668570 2.402002 3.558839 5.043932 5.341879 19 C 5.854855 3.583086 2.339857 4.857132 5.126132 20 C 5.130058 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873795 3.238636 2.400724 3.214755 22 C 1.743808 5.045896 4.663668 2.908989 3.875528 23 C 1.714979 6.074145 7.059229 4.514501 5.441476 24 C 2.543202 6.206831 6.650773 4.946317 5.920659 25 C 3.989234 7.223678 7.697042 6.400944 7.377664 26 C 4.705738 8.068754 9.030514 7.372724 8.335943 27 C 6.079597 9.154763 10.070317 8.703363 9.673052 28 C 6.767562 9.480302 9.959090 9.170654 10.148273 29 C 6.299400 8.779655 8.773719 8.418611 9.386708 30 C 4.984026 7.641637 7.564643 7.034945 8.002510 31 C 8.197106 10.736916 11.213660 10.596728 11.574216 32 H 7.352317 6.863040 5.486975 4.584113 3.633214 33 H 7.406520 7.253122 2.737280 4.923386 4.573319 34 H 3.017626 2.587245 4.482195 2.439952 2.839554 35 H 6.318164 2.661425 4.490231 6.026277 6.368975 36 H 3.733875 5.619299 3.029653 3.327212 4.060541 37 H 2.444696 6.689264 8.096379 5.282412 6.154277 38 H 4.431560 8.051916 9.369304 7.234315 8.165386 39 H 6.775511 9.896127 11.083038 9.497805 10.454975 40 H 7.123146 9.273194 8.914113 9.030781 9.980977 41 H 4.918500 7.250416 6.643318 6.581231 7.521415 42 H 5.267633 6.497662 2.224015 3.351869 3.512603 43 H 4.666448 6.967225 3.798649 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630655 6.149582 0.000000 10 N 15.699048 14.237249 13.664958 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602781 13 C 3.608953 2.433214 1.453653 4.892121 12.323452 14 C 4.483228 2.890403 2.442540 3.774918 11.368316 15 C 4.964848 3.796137 3.315162 3.604458 10.972132 16 C 5.587574 4.290215 4.232036 4.024905 11.129142 17 C 6.169053 5.236752 5.156541 4.838972 11.391605 18 C 6.433168 5.900211 5.522788 5.126475 11.274848 19 C 5.689297 5.400398 4.755106 5.072912 11.463792 20 C 4.802982 4.316381 3.554086 4.522574 11.463574 21 C 5.793164 4.353399 3.768893 2.409281 9.945548 22 C 7.090777 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310186 7.570329 7.251752 1.377650 6.860313 25 C 10.641272 8.983532 8.579144 2.458612 5.385868 26 C 11.817430 10.044894 9.751989 3.743086 4.826393 27 C 13.052374 11.344929 10.983771 4.878459 3.505831 28 C 13.233056 11.694411 11.182786 5.072181 2.591208 29 C 12.202723 10.805763 10.184517 4.219928 3.506298 30 C 10.875593 9.433806 8.845830 2.835775 4.827477 31 C 14.592093 13.098991 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345819 14.520973 34 H 5.902426 4.280980 4.497669 4.102307 11.204128 35 H 7.465439 6.981756 6.606077 5.585112 11.054887 36 H 6.046761 4.896587 4.044461 2.566623 9.704409 37 H 10.040462 8.017295 8.055456 3.346257 7.734448 38 H 11.857312 9.960625 9.809589 4.102905 5.626911 39 H 13.960278 12.182548 11.890598 5.843231 3.488283 40 H 12.521946 11.278982 10.552434 4.848529 3.489133 41 H 10.100825 8.806586 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123259 43 H 4.151319 2.778061 2.083235 5.078769 12.379485 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720760 4.144342 2.695857 1.567883 0.000000 16 C 5.116648 5.057497 3.898219 2.589665 1.478453 17 C 5.835187 5.739905 4.984260 3.819894 2.449582 18 C 6.398197 5.872304 5.301032 4.368240 2.816614 19 C 5.875095 4.962046 4.502877 3.884361 2.437483 20 C 4.942804 3.921965 3.175983 2.672388 1.468807 21 C 5.500434 4.800243 2.594265 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064529 4.789423 4.902341 24 C 8.808821 8.382864 6.024528 4.833311 4.740910 25 C 10.211245 9.655280 7.301241 6.185125 5.972872 26 C 11.292286 10.882475 8.499207 7.339269 7.181649 27 C 12.584960 12.072772 9.697096 8.585154 8.355230 28 C 12.903028 12.175739 9.859097 8.844175 8.507837 29 C 11.977700 11.100379 8.854969 7.920837 7.522784 30 C 10.613764 9.797331 7.528349 6.552862 6.197609 31 C 14.299502 13.511057 11.215538 10.236610 9.863245 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079888 2.879963 4.054617 4.431522 34 H 5.195536 5.483782 4.174835 2.766743 2.218538 35 H 7.454243 6.919458 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750883 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882035 38 H 11.217627 11.003698 8.618405 7.404168 7.350351 39 H 13.432660 13.014000 10.621114 9.482155 9.287513 40 H 12.408051 11.373863 9.223639 8.393297 7.924356 41 H 9.942568 8.981506 6.797475 5.919169 5.502513 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083298 3.661889 2.647707 22 C 3.118582 4.179313 4.711226 4.633636 3.880058 23 C 4.785107 5.670370 6.419451 6.697109 6.157759 24 C 4.862179 5.630157 6.080304 6.236520 5.774574 25 C 6.107499 6.701717 6.966291 7.141189 6.828484 26 C 7.155361 7.721701 8.096238 8.395796 8.118497 27 C 8.360353 8.825426 9.067429 9.361580 9.174838 28 C 8.658377 9.038513 9.058608 9.245190 9.130762 29 C 7.822675 8.191413 8.070078 8.127900 8.011526 30 C 6.521220 6.991001 6.966180 7.000444 6.782492 31 C 10.017872 10.326323 10.263089 10.451502 10.406352 32 H 5.664160 6.313773 7.002072 6.630667 5.798993 33 H 5.513590 6.103200 5.986524 4.899289 3.914144 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403375 3.725544 2.718671 37 H 5.620885 6.455973 7.292204 7.671048 7.171173 38 H 7.190541 7.817526 8.373583 8.754051 8.426588 39 H 9.207533 9.664838 9.977559 10.338990 10.161638 40 H 8.326676 8.617299 8.319304 8.282112 8.232158 41 H 5.995486 6.454625 6.286885 6.171647 5.937251 42 H 4.304576 5.236328 5.258082 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458559 8.787051 8.609342 9.786118 34 H 2.952531 3.073436 4.322286 4.697479 6.032278 35 H 4.929628 5.373524 6.847112 6.424930 7.131671 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482993 1.079533 2.208820 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207025 7.351372 43 H 3.057997 4.073608 6.035688 6.087510 7.361233 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643860 12.776483 11.402044 33 H 11.074167 12.194516 12.175149 11.023470 9.775729 34 H 6.937791 8.214779 8.683286 7.987256 6.667058 35 H 8.197063 9.055462 8.979458 8.023027 7.045110 36 H 6.270534 7.329569 7.304650 6.205468 4.916330 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631804 9.740126 9.747502 8.640725 7.374734 43 H 8.487236 9.693053 9.916902 8.980118 7.666297 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461946 4.166375 0.000000 34 H 10.073599 5.610186 6.085540 0.000000 35 H 10.098288 8.024348 6.979196 4.187780 0.000000 36 H 8.618718 6.901069 4.882456 3.961573 5.184235 37 H 6.628427 9.736953 9.759677 5.032448 7.664705 38 H 4.579120 11.772932 11.295724 6.813350 8.525171 39 H 2.673591 14.052629 13.176767 8.982354 9.940575 40 H 2.673766 13.255371 11.196539 8.610467 8.216740 41 H 4.593569 10.783060 8.885522 6.287932 6.415653 42 H 11.050025 5.198644 2.576485 4.789562 6.248641 43 H 11.272315 4.796762 3.545954 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633896 2.243083 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514087 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476807 8.882132 10.717031 8.887252 43 H 3.194341 6.906356 8.550961 10.577576 9.394368 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010056 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975965566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000052 0.000034 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1149 254. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 -0.000000083 -0.000000402 2 9 0.000000823 0.000001974 -0.000000371 3 9 0.000001226 -0.000000178 0.000000673 4 8 -0.000000407 -0.000000003 -0.000000358 5 1 -0.000000420 0.000000062 -0.000000122 6 7 0.000000954 -0.000000005 0.000000166 7 7 0.000000112 0.000000165 0.000000116 8 7 0.000000320 -0.000000549 0.000000177 9 7 -0.000000439 -0.000000154 0.000000063 10 7 -0.000000688 -0.000000566 -0.000000160 11 6 0.000000229 -0.000000150 0.000000419 12 6 0.000000929 -0.000000562 0.000000957 13 6 0.000000272 -0.000000634 0.000000270 14 6 -0.000000052 -0.000000427 0.000000049 15 6 0.000000946 0.000000520 0.000000125 16 6 0.000000206 0.000000910 -0.000000254 17 6 0.000000348 0.000001375 -0.000000319 18 6 0.000001493 0.000001330 0.000000147 19 6 0.000001543 0.000000574 0.000000467 20 6 0.000001039 0.000000526 0.000000232 21 6 0.000000190 -0.000000172 0.000000151 22 6 -0.000000315 -0.000000175 -0.000000030 23 6 -0.000001032 0.000000148 -0.000000577 24 6 -0.000000768 -0.000000226 -0.000000365 25 6 -0.000000686 -0.000000211 -0.000000278 26 6 -0.000001189 -0.000000104 -0.000000547 27 6 -0.000001199 0.000000009 -0.000000396 28 6 -0.000000756 -0.000000383 -0.000000059 29 6 -0.000000251 -0.000000544 0.000000263 30 6 -0.000000202 -0.000000493 0.000000059 31 6 -0.000000557 -0.000000576 -0.000000258 32 1 0.000000168 0.000000330 -0.000000096 33 1 0.000001261 -0.000000635 0.000000834 34 1 -0.000000116 0.000000788 -0.000000419 35 1 0.000001532 0.000001563 0.000000156 36 1 0.000000383 -0.000000527 0.000000444 37 1 -0.000001553 0.000000196 -0.000000842 38 1 -0.000001611 0.000000040 -0.000000769 39 1 -0.000001576 -0.000000099 -0.000000724 40 1 0.000000192 -0.000000688 0.000000327 41 1 0.000000187 -0.000000501 0.000000256 42 1 0.000000593 -0.000000847 0.000000633 43 1 -0.000000117 -0.000001017 0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 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 0.000000446 RMS 0.000000101 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 2.36D-11 DEPred=-1.05D-11 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.37689591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09637 0.90363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 0.00000 -0.00000 2.12707 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 -0.00000 0.00000 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01007 0.00000 -0.00000 0.00000 -0.00000 0.01007 D20 -0.87105 0.00000 0.00001 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00001 -0.00000 0.00000 -3.02768 D22 1.18539 0.00000 0.00001 -0.00000 0.00000 1.18540 D23 2.25189 0.00000 0.00001 -0.00001 0.00000 2.25190 D24 0.09526 0.00000 0.00001 -0.00001 0.00000 0.09527 D25 -1.97485 0.00000 0.00001 -0.00001 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00001 -0.00000 0.00000 2.45040 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67370 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00001 0.00001 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00001 -0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 0.00001 -0.00001 0.00000 0.03128 D54 3.04261 0.00000 0.00001 -0.00001 0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00001 -0.00001 0.00000 1.19204 D58 -2.07981 0.00000 0.00001 -0.00001 0.00000 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00002 -0.00002 0.00001 -0.09142 D76 3.02309 0.00000 0.00002 -0.00002 0.00001 3.02309 D77 1.24749 -0.00000 0.00002 -0.00002 0.00001 1.24750 D78 -1.92118 0.00000 0.00002 -0.00002 0.00001 -1.92118 D79 -2.68799 -0.00000 0.00002 -0.00001 0.00001 -2.68799 D80 0.42652 0.00000 0.00002 -0.00001 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 -0.00000 -0.00004 -0.00000 -0.00004 -3.14159 D86 0.00003 -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 D87 -0.00064 -0.00000 -0.00004 -0.00001 -0.00004 -0.00068 D88 3.14095 -0.00000 -0.00004 -0.00001 -0.00004 3.14090 D89 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.589903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732450 5.276439 7.318768 2 9 0 -1.124401 7.878680 3.771747 3 9 0 3.833924 9.718403 3.960069 4 8 0 3.139082 5.677524 4.877587 5 1 0 3.376422 5.429724 3.957983 6 7 0 5.319157 7.406068 0.969667 7 7 0 4.495505 6.001710 2.519274 8 7 0 4.997233 7.113004 3.110250 9 7 0 2.016838 7.547589 8.471756 10 7 0 -0.447673 9.373955 15.437951 11 6 0 4.708889 6.227696 1.237366 12 6 0 5.478512 7.936212 2.169398 13 6 0 4.933969 7.260253 4.555042 14 6 0 3.530277 6.987457 5.059168 15 6 0 2.380728 8.044582 4.920323 16 6 0 1.044455 7.520386 4.566178 17 6 0 0.090677 8.348017 4.105431 18 6 0 0.283299 9.778574 4.194115 19 6 0 1.558785 10.217514 4.182691 20 6 0 2.589532 9.395961 4.384067 21 6 0 3.039320 7.615323 6.291257 22 6 0 2.290198 6.928050 7.363105 23 6 0 1.089564 5.482292 8.895308 24 6 0 1.332991 6.743730 9.357240 25 6 0 0.942551 7.293530 10.668603 26 6 0 0.246906 6.522311 11.606534 27 6 0 -0.112780 7.051948 12.832768 28 6 0 0.221316 8.374063 13.142950 29 6 0 0.915991 9.154759 12.215141 30 6 0 1.270550 8.614372 10.991011 31 6 0 -0.148928 8.927356 14.412693 32 1 0 4.414262 5.518373 0.477283 33 1 0 5.925157 8.892214 2.399019 34 1 0 0.837597 6.466761 4.694181 35 1 0 -0.579357 10.398774 4.431474 36 1 0 3.646320 8.420492 6.691196 37 1 0 0.579842 4.667490 9.386911 38 1 0 -0.019823 5.496003 11.383255 39 1 0 -0.651474 6.446412 13.552196 40 1 0 1.174756 10.179378 12.455827 41 1 0 1.808582 9.212727 10.266900 42 1 0 5.278484 8.256966 4.810771 43 1 0 5.595319 6.522926 5.016547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127327 4.313013 0.981533 0.000000 6 N 7.596767 7.042333 4.061442 4.797127 4.075559 7 N 5.585306 6.055993 4.040716 2.739822 1.910340 8 N 5.634129 6.204695 2.977177 2.938845 2.485782 9 N 2.562885 5.662781 5.326307 4.204120 5.167976 10 N 9.352203 11.781092 12.255304 11.749455 12.726757 11 C 6.837216 6.570853 4.512617 4.002273 3.132727 12 C 6.900970 6.794799 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379105 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958883 16 C 3.617373 2.337399 3.602746 2.807237 3.190429 17 C 4.738728 1.344633 3.988858 4.125595 4.397078 18 C 5.668573 2.402002 3.558839 5.043932 5.341879 19 C 5.854858 3.583086 2.339857 4.857132 5.126132 20 C 5.130061 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045893 4.663670 2.908989 3.875528 23 C 1.714979 6.074141 7.059230 4.514501 5.441476 24 C 2.543202 6.206821 6.650775 4.946317 5.920659 25 C 3.989234 7.223664 7.697043 6.400944 7.377664 26 C 4.705738 8.068711 9.030511 7.372725 8.335944 27 C 6.079597 9.154723 10.070314 8.703364 9.673053 28 C 6.767562 9.480285 9.959091 9.170655 10.148273 29 C 6.299400 8.779663 8.773724 8.418610 9.386707 30 C 4.984026 7.641650 7.564649 7.034944 8.002510 31 C 8.197106 10.736899 11.213661 10.596729 11.574216 32 H 7.352317 6.863042 5.486971 4.584113 3.633214 33 H 7.406521 7.253131 2.737283 4.923388 4.573320 34 H 3.017629 2.587245 4.482195 2.439952 2.839554 35 H 6.318167 2.661425 4.490231 6.026277 6.368974 36 H 3.733874 5.619299 3.029657 3.327212 4.060541 37 H 2.444696 6.689264 8.096381 5.282412 6.154277 38 H 4.431560 8.051851 9.369297 7.234318 8.165387 39 H 6.775511 9.896072 11.083033 9.497807 10.454976 40 H 7.123146 9.273219 8.914122 9.030780 9.980977 41 H 4.918499 7.250454 6.643330 6.581230 7.521414 42 H 5.267632 6.497662 2.224015 3.351869 3.512604 43 H 4.666445 6.967226 3.798649 2.601367 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630654 6.149583 0.000000 10 N 15.699049 14.237249 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602783 13 C 3.608953 2.433214 1.453653 4.892123 12.323454 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964851 3.796135 3.315162 3.604455 10.972128 16 C 5.587578 4.290214 4.232037 4.024899 11.129134 17 C 6.169059 5.236751 5.156543 4.838964 11.391592 18 C 6.433173 5.900210 5.522789 5.126467 11.274834 19 C 5.689301 5.400396 4.755106 5.072907 11.463784 20 C 4.802984 4.316379 3.554086 4.522572 11.463570 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044895 9.751993 3.743086 4.826393 27 C 13.052375 11.344931 10.983775 4.878459 3.505831 28 C 13.233058 11.694411 11.182787 5.072180 2.591208 29 C 12.202724 10.805762 10.184515 4.219928 3.506298 30 C 10.875594 9.433805 8.845828 2.835775 4.827477 31 C 14.592094 13.098991 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902430 4.280980 4.497671 4.102301 11.204119 35 H 7.465444 6.981755 6.606078 5.585102 11.054869 36 H 6.046762 4.896586 4.044461 2.566625 9.704411 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960628 9.809596 4.102905 5.626911 39 H 13.960279 12.182550 11.890604 5.843231 3.488282 40 H 12.521948 11.278979 10.552431 4.848529 3.489133 41 H 10.100826 8.806582 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123262 43 H 4.151318 2.778062 2.083235 5.078772 12.379490 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720760 4.144345 2.695857 1.567883 0.000000 16 C 5.116650 5.057502 3.898219 2.589665 1.478453 17 C 5.835189 5.739910 4.984261 3.819894 2.449582 18 C 6.398198 5.872309 5.301032 4.368240 2.816614 19 C 5.875094 4.962050 4.502877 3.884361 2.437483 20 C 4.942803 3.921968 3.175983 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064529 4.789423 4.902340 24 C 8.808821 8.382866 6.024529 4.833311 4.740908 25 C 10.211245 9.655282 7.301243 6.185125 5.972868 26 C 11.292286 10.882479 8.499216 7.339271 7.181638 27 C 12.584960 12.072776 9.697104 8.585155 8.355219 28 C 12.903028 12.175741 9.859100 8.844176 8.507833 29 C 11.977701 11.100379 8.854966 7.920837 7.522787 30 C 10.613764 9.797332 7.528345 6.552861 6.197614 31 C 14.299502 13.511059 11.215541 10.236610 9.863242 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079888 2.879962 4.054619 4.431527 34 H 5.195538 5.483786 4.174836 2.766743 2.218538 35 H 7.454244 6.919463 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217627 11.003703 8.618419 7.404170 7.350333 39 H 13.432660 13.014005 10.621125 9.482157 9.287499 40 H 12.408052 11.373862 9.223632 8.393296 7.924364 41 H 9.942568 8.981504 6.797465 5.919167 5.502527 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892959 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083298 3.661889 2.647707 22 C 3.118580 4.179311 4.711224 4.633635 3.880058 23 C 4.785105 5.670368 6.419449 6.697108 6.157760 24 C 4.862173 5.630149 6.080296 6.236515 5.774572 25 C 6.107490 6.701705 6.966280 7.141182 6.828481 26 C 7.155337 7.721667 8.096205 8.395772 8.118484 27 C 8.360331 8.825394 9.067397 9.361558 9.174826 28 C 8.658369 9.038501 9.058595 9.245182 9.130759 29 C 7.822680 8.191421 8.070087 8.127908 8.011531 30 C 6.521228 6.991013 6.966193 7.000455 6.782500 31 C 10.017863 10.326310 10.263076 10.451494 10.406348 32 H 5.664161 6.313774 7.002072 6.630665 5.798991 33 H 5.513596 6.103208 5.986532 4.899296 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403375 3.725545 2.718672 37 H 5.620885 6.455973 7.292205 7.671049 7.171174 38 H 7.190505 7.817475 8.373532 8.754016 8.426568 39 H 9.207503 9.664794 9.977514 10.338959 10.161621 40 H 8.326691 8.617321 8.319329 8.282132 8.232171 41 H 5.995510 6.454658 6.286922 6.171677 5.937270 42 H 4.304576 5.236328 5.258082 4.251398 2.951245 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050860 9.478891 10.911781 33 H 5.010790 6.458561 8.787053 8.609345 9.786121 34 H 2.952530 3.073433 4.322283 4.697473 6.032270 35 H 4.929627 5.373522 6.847109 6.424920 7.131657 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207026 7.351374 43 H 3.057996 4.073608 6.035688 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643859 12.776483 11.402045 33 H 11.074173 12.194522 12.175152 11.023471 9.775729 34 H 6.937768 8.214758 8.683277 7.987260 6.667065 35 H 8.197021 9.055422 8.979441 8.023037 7.045125 36 H 6.270539 7.329574 7.304652 6.205467 4.916328 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631813 9.740134 9.747505 8.640721 7.374729 43 H 8.487252 9.693068 9.916907 8.980112 7.666289 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073590 5.610188 6.085545 0.000000 35 H 10.098271 8.024349 6.979204 4.187780 0.000000 36 H 8.618720 6.901068 4.882458 3.961573 5.184234 37 H 6.628427 9.736953 9.759678 5.032447 7.664705 38 H 4.579120 11.772929 11.295731 6.813315 8.525110 39 H 2.673591 14.052626 13.176774 8.982326 9.940520 40 H 2.673766 13.255372 11.196539 8.610479 8.216769 41 H 4.593569 10.783062 8.885520 6.287952 6.415696 42 H 11.050028 5.198644 2.576485 4.789562 6.248640 43 H 11.272320 4.796764 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243083 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514083 6.336645 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882146 10.717043 8.887245 43 H 3.194339 6.906354 8.550986 10.577597 9.394355 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010036 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977132790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000036 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3291 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2527 1753. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001027 0.000000058 -0.000000501 2 9 0.000000515 0.000001873 -0.000000494 3 9 0.000001320 -0.000000101 0.000000681 4 8 -0.000000408 0.000000004 -0.000000309 5 1 -0.000000397 0.000000049 -0.000000160 6 7 0.000000898 -0.000000086 0.000000381 7 7 0.000000031 -0.000000112 0.000000070 8 7 0.000000397 -0.000000385 0.000000316 9 7 -0.000000244 -0.000000264 -0.000000048 10 7 -0.000000628 -0.000000601 -0.000000188 11 6 0.000000367 0.000000014 0.000000257 12 6 0.000000913 -0.000000513 0.000000631 13 6 0.000000204 -0.000000662 0.000000409 14 6 -0.000000077 -0.000000255 0.000000119 15 6 0.000000569 0.000000346 0.000000043 16 6 0.000000325 0.000000959 -0.000000172 17 6 0.000000912 0.000001297 -0.000000138 18 6 0.000001324 0.000001295 0.000000105 19 6 0.000001554 0.000000815 0.000000399 20 6 0.000001073 0.000000228 0.000000393 21 6 0.000000129 -0.000000230 0.000000202 22 6 -0.000000300 -0.000000126 -0.000000076 23 6 -0.000001119 0.000000078 -0.000000616 24 6 -0.000000746 -0.000000097 -0.000000274 25 6 -0.000000707 -0.000000184 -0.000000246 26 6 -0.000001157 -0.000000117 -0.000000543 27 6 -0.000001146 -0.000000080 -0.000000385 28 6 -0.000000717 -0.000000409 -0.000000114 29 6 -0.000000260 -0.000000499 0.000000185 30 6 -0.000000262 -0.000000488 0.000000026 31 6 -0.000000635 -0.000000500 -0.000000108 32 1 0.000000191 0.000000327 -0.000000041 33 1 0.000001228 -0.000000658 0.000000859 34 1 -0.000000099 0.000000964 -0.000000444 35 1 0.000001522 0.000001593 0.000000109 36 1 0.000000351 -0.000000546 0.000000405 37 1 -0.000001595 0.000000159 -0.000000813 38 1 -0.000001555 0.000000014 -0.000000746 39 1 -0.000001504 -0.000000126 -0.000000678 40 1 0.000000140 -0.000000667 0.000000313 41 1 0.000000113 -0.000000478 0.000000226 42 1 0.000000598 -0.000000849 0.000000621 43 1 -0.000000094 -0.000001040 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001873 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 0.000000119 RMS 0.000000029 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -1.32D-11 DEPred=-5.59D-11 R= 2.36D-01 Trust test= 2.36D-01 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.07569816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81850 0.18150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 -0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 -0.00000 0.00001 0.00000 2.25190 D24 0.09527 0.00000 -0.00000 0.00001 0.00001 0.09527 D25 -1.97484 0.00000 -0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00001 -0.00001 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 -0.00000 0.00001 0.00001 3.04262 D55 -2.52024 -0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 -0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 -0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 -0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 -0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 -0.00000 0.00001 0.00001 3.02310 D77 1.24750 0.00000 -0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 -0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 -0.00000 0.00001 0.00001 -2.68798 D80 0.42653 0.00000 -0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D86 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D87 -0.00068 0.00000 0.00001 0.00000 0.00001 -0.00067 D88 3.14090 0.00000 0.00001 0.00000 0.00001 3.14091 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.154693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732468 5.276431 7.318773 2 9 0 -1.124404 7.878696 3.771781 3 9 0 3.833929 9.718399 3.960065 4 8 0 3.139082 5.677521 4.877582 5 1 0 3.376418 5.429723 3.957977 6 7 0 5.319149 7.406067 0.969658 7 7 0 4.495494 6.001711 2.519264 8 7 0 4.997229 7.113001 3.110241 9 7 0 2.016847 7.547585 8.471756 10 7 0 -0.447705 9.373967 15.437932 11 6 0 4.708876 6.227698 1.237357 12 6 0 5.478510 7.936207 2.169390 13 6 0 4.933971 7.260246 4.555034 14 6 0 3.530281 6.987452 5.059165 15 6 0 2.380735 8.044581 4.920328 16 6 0 1.044458 7.520391 4.566191 17 6 0 0.090679 8.348027 4.105457 18 6 0 0.283307 9.778584 4.194146 19 6 0 1.558794 10.217518 4.182712 20 6 0 2.589540 9.395961 4.384075 21 6 0 3.039333 7.615316 6.291258 22 6 0 2.290211 6.928043 7.363107 23 6 0 1.089578 5.482285 8.895311 24 6 0 1.333000 6.743725 9.357241 25 6 0 0.942553 7.293528 10.668600 26 6 0 0.246917 6.522306 11.606536 27 6 0 -0.112777 7.051946 12.832765 28 6 0 0.221301 8.374067 13.142940 29 6 0 0.915967 9.154767 12.215126 30 6 0 1.270534 8.614376 10.991000 31 6 0 -0.148952 8.927364 14.412678 32 1 0 4.414244 5.518378 0.477273 33 1 0 5.925160 8.892208 2.399013 34 1 0 0.837598 6.466766 4.694191 35 1 0 -0.579344 10.398786 4.431517 36 1 0 3.646336 8.420483 6.691197 37 1 0 0.579856 4.667484 9.386914 38 1 0 -0.019797 5.495993 11.383264 39 1 0 -0.651463 6.446408 13.552197 40 1 0 1.174718 10.179391 12.455806 41 1 0 1.808559 9.212734 10.266885 42 1 0 5.278489 8.256959 4.810764 43 1 0 5.595322 6.522917 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952155 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127333 4.313012 0.981533 0.000000 6 N 7.596768 7.042347 4.061439 4.797128 4.075560 7 N 5.585304 6.056000 4.040712 2.739821 1.910339 8 N 5.634128 6.204702 2.977175 2.938845 2.485782 9 N 2.562885 5.662760 5.326310 4.204121 5.167976 10 N 9.352203 11.781037 12.255304 11.749457 12.726758 11 C 6.837216 6.570865 4.512612 4.002273 3.132727 12 C 6.900970 6.794810 3.014527 4.231891 3.728311 13 C 4.671552 6.140023 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959442 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617378 2.337399 3.602746 2.807238 3.190432 17 C 4.738732 1.344633 3.988857 4.125597 4.397083 18 C 5.668575 2.402003 3.558839 5.043933 5.341883 19 C 5.854860 3.583086 2.339857 4.857132 5.126134 20 C 5.130064 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873791 3.238643 2.400725 3.214755 22 C 1.743808 5.045885 4.663673 2.908990 3.875529 23 C 1.714979 6.074130 7.059233 4.514501 5.441476 24 C 2.543202 6.206799 6.650778 4.946318 5.920660 25 C 3.989234 7.223631 7.697045 6.400946 7.377665 26 C 4.705739 8.068686 9.030514 7.372726 8.335944 27 C 6.079597 9.154690 10.070317 8.703365 9.673054 28 C 6.767562 9.480239 9.959091 9.170657 10.148275 29 C 6.299400 8.779610 8.773724 8.418612 9.386709 30 C 4.984026 7.641602 7.564649 7.034946 8.002511 31 C 8.197106 10.736847 11.213661 10.596730 11.574217 32 H 7.352318 6.863054 5.486965 4.584113 3.633214 33 H 7.406521 7.253142 2.737284 4.923389 4.573320 34 H 3.017635 2.587245 4.482194 2.439953 2.839556 35 H 6.318168 2.661426 4.490231 6.026277 6.368978 36 H 3.733873 5.619296 3.029664 3.327213 4.060542 37 H 2.444696 6.689253 8.096384 5.282412 6.154277 38 H 4.431561 8.051838 9.369301 7.234318 8.165388 39 H 6.775511 9.896043 11.083035 9.497808 10.454977 40 H 7.123146 9.273157 8.914120 9.030782 9.980978 41 H 4.918500 7.250400 6.643328 6.581232 7.521415 42 H 5.267629 6.497662 2.224017 3.351869 3.512604 43 H 4.666441 6.967229 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664964 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892126 12.323463 14 C 4.483230 2.890401 2.442540 3.774919 11.368317 15 C 4.964853 3.796133 3.315161 3.604450 10.972117 16 C 5.587585 4.290215 4.232039 4.024887 11.129108 17 C 6.169070 5.236755 5.156547 4.838946 11.391550 18 C 6.433185 5.900214 5.522793 5.126448 11.274787 19 C 5.689309 5.400398 4.755108 5.072894 11.463752 20 C 4.802987 4.316377 3.554085 4.522567 11.463556 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641275 8.983532 8.579148 2.458612 5.385868 26 C 11.817433 10.044895 9.751995 3.743086 4.826393 27 C 13.052377 11.344931 10.983777 4.878459 3.505831 28 C 13.233059 11.694412 11.182791 5.072181 2.591208 29 C 12.202726 10.805763 10.184520 4.219928 3.506298 30 C 10.875596 9.433806 8.845832 2.835775 4.827476 31 C 14.592095 13.098993 12.550704 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345825 14.520983 34 H 5.902434 4.280980 4.497671 4.102292 11.204098 35 H 7.465458 6.981759 6.606082 5.585077 11.054807 36 H 6.046763 4.896586 4.044461 2.566628 9.704415 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960627 9.809596 4.102905 5.626910 39 H 13.960281 12.182550 11.890606 5.843231 3.488282 40 H 12.521949 11.278981 10.552436 4.848529 3.489132 41 H 10.100828 8.806584 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123271 43 H 4.151317 2.778064 2.083235 5.078778 12.379506 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144347 2.695855 1.567882 0.000000 16 C 5.116654 5.057507 3.898219 2.589665 1.478453 17 C 5.835198 5.739920 4.984262 3.819894 2.449582 18 C 6.398207 5.872319 5.301033 4.368240 2.816614 19 C 5.875100 4.962058 4.502877 3.884361 2.437482 20 C 4.942804 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064529 4.789423 4.902340 24 C 8.808821 8.382868 6.024532 4.833312 4.740904 25 C 10.211245 9.655284 7.301248 6.185126 5.972862 26 C 11.292286 10.882481 8.499218 7.339271 7.181635 27 C 12.584960 12.072779 9.697108 8.585156 8.355214 28 C 12.903028 12.175745 9.859107 8.844177 8.507824 29 C 11.977701 11.100383 8.854975 7.920838 7.522775 30 C 10.613764 9.797336 7.528353 6.552863 6.197603 31 C 14.299502 13.511063 11.215549 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195541 5.483789 4.174836 2.766743 2.218538 35 H 7.454254 6.919473 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217627 11.003704 8.618419 7.404170 7.350334 39 H 13.432660 13.014007 10.621128 9.482158 9.287495 40 H 12.408051 11.373867 9.223643 8.393298 7.924350 41 H 9.942568 8.981509 6.797475 5.919169 5.502513 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892959 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742880 4.083294 3.661887 2.647708 22 C 3.118576 4.179304 4.711217 4.633630 3.880058 23 C 4.785101 5.670359 6.419440 6.697103 6.157759 24 C 4.862163 5.630131 6.080277 6.236503 5.774568 25 C 6.107475 6.701679 6.966252 7.141164 6.828473 26 C 7.155327 7.721648 8.096184 8.395759 8.118480 27 C 8.360316 8.825369 9.067369 9.361540 9.174819 28 C 8.658347 9.038464 9.058555 9.245155 9.130747 29 C 7.822653 8.191378 8.070039 8.127875 8.011516 30 C 6.521203 6.990973 6.966149 7.000425 6.782486 31 C 10.017839 10.326270 10.263032 10.451464 10.406335 32 H 5.664165 6.313783 7.002081 6.630670 5.798991 33 H 5.513601 6.103217 5.986542 4.899304 3.914154 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718674 37 H 5.620881 6.455965 7.292196 7.671044 7.171173 38 H 7.190502 7.817466 8.373523 8.754011 8.426568 39 H 9.207491 9.664773 9.977491 10.338944 10.161616 40 H 8.326660 8.617271 8.319272 8.282092 8.232152 41 H 5.995481 6.454613 6.286871 6.171640 5.937253 42 H 4.304574 5.236327 5.258080 4.251396 2.951242 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478891 10.911780 33 H 5.010792 6.458563 8.787054 8.609347 9.786124 34 H 2.952530 3.073431 4.322280 4.697464 6.032257 35 H 4.929621 5.373511 6.847097 6.424896 7.131620 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475284 6.207029 7.351379 43 H 3.057996 4.073609 6.035689 6.087518 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643858 12.776481 11.402043 33 H 11.074175 12.194525 12.175157 11.023477 9.775735 34 H 6.937759 8.214746 8.683259 7.987238 6.667044 35 H 8.196993 9.055385 8.979388 8.022974 7.045069 36 H 6.270540 7.329576 7.304656 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631815 9.740139 9.747513 8.640731 7.374738 43 H 8.487258 9.693076 9.916920 8.980129 7.666304 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073570 5.610190 6.085549 0.000000 35 H 10.098212 8.024360 6.979215 4.187780 0.000000 36 H 8.618724 6.901069 4.882460 3.961572 5.184227 37 H 6.628427 9.736953 9.759679 5.032445 7.664693 38 H 4.579120 11.772929 11.295732 6.813313 8.525096 39 H 2.673591 14.052625 13.176777 8.982316 9.940488 40 H 2.673766 13.255369 11.196545 8.610453 8.216695 41 H 4.593569 10.783060 8.885526 6.287927 6.415631 42 H 11.050036 5.198643 2.576484 4.789561 6.248637 43 H 11.272335 4.796764 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333149 4.693645 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882146 10.717046 8.887257 43 H 3.194338 6.906355 8.550987 10.577604 9.394375 41 42 43 41 H 0.000000 42 H 6.536297 0.000000 43 H 7.010055 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981811312 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000003 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 3207 3096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2465 2408. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001015 0.000000128 -0.000000523 2 9 0.000000707 0.000001948 -0.000000478 3 9 0.000001332 -0.000000124 0.000000697 4 8 -0.000000472 0.000000004 -0.000000136 5 1 -0.000000389 0.000000087 -0.000000246 6 7 0.000000864 -0.000000200 0.000000540 7 7 0.000000114 -0.000000122 0.000000071 8 7 0.000000402 -0.000000438 0.000000400 9 7 -0.000000250 -0.000000223 0.000000015 10 7 -0.000000598 -0.000000574 -0.000000044 11 6 0.000000373 0.000000062 0.000000072 12 6 0.000000862 -0.000000376 0.000000561 13 6 0.000000270 -0.000000670 0.000000357 14 6 0.000000154 -0.000000239 0.000000106 15 6 0.000000446 0.000000332 0.000000198 16 6 0.000000355 0.000000843 -0.000000175 17 6 0.000000628 0.000001445 -0.000000238 18 6 0.000001328 0.000001236 0.000000090 19 6 0.000001465 0.000000683 0.000000381 20 6 0.000001172 0.000000378 0.000000453 21 6 0.000000114 -0.000000240 0.000000104 22 6 -0.000000391 -0.000000142 -0.000000146 23 6 -0.000001218 0.000000061 -0.000000543 24 6 -0.000000725 -0.000000164 -0.000000300 25 6 -0.000000742 -0.000000243 -0.000000256 26 6 -0.000001211 -0.000000109 -0.000000523 27 6 -0.000001204 -0.000000392 -0.000000563 28 6 -0.000000623 -0.000000416 -0.000000238 29 6 -0.000000103 -0.000000463 -0.000000032 30 6 -0.000000213 -0.000000382 0.000000050 31 6 -0.000000766 -0.000000379 0.000000083 32 1 0.000000206 0.000000292 -0.000000026 33 1 0.000001248 -0.000000658 0.000000841 34 1 -0.000000105 0.000000936 -0.000000406 35 1 0.000001527 0.000001575 0.000000051 36 1 0.000000377 -0.000000564 0.000000383 37 1 -0.000001558 0.000000187 -0.000000809 38 1 -0.000001589 0.000000067 -0.000000752 39 1 -0.000001557 -0.000000118 -0.000000648 40 1 0.000000200 -0.000000637 0.000000370 41 1 0.000000131 -0.000000509 0.000000281 42 1 0.000000608 -0.000000866 0.000000628 43 1 -0.000000155 -0.000001016 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001948 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 0.000000262 RMS 0.000000062 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= -1.82D-11 DEPred=-3.15D-12 R= 5.77D+00 Trust test= 5.77D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.11897091D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30016 0.69984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00001 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00000 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00001 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00001 -0.00001 -0.00002 -0.09143 D76 3.02310 -0.00000 -0.00001 -0.00001 -0.00002 3.02309 D77 1.24751 -0.00000 -0.00001 -0.00001 -0.00002 1.24749 D78 -1.92117 -0.00000 -0.00001 -0.00001 -0.00002 -1.92118 D79 -2.68798 -0.00000 -0.00001 -0.00001 -0.00002 -2.68799 D80 0.42654 -0.00000 -0.00001 -0.00001 -0.00002 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 -0.00000 -0.00001 0.00000 -0.00000 -3.14158 D86 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 D87 -0.00067 -0.00000 -0.00001 0.00000 -0.00001 -0.00067 D88 3.14091 -0.00000 -0.00001 0.00000 -0.00001 3.14091 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.601195D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732436 5.276444 7.318764 2 9 0 -1.124399 7.878677 3.771730 3 9 0 3.833924 9.718405 3.960073 4 8 0 3.139080 5.677525 4.877589 5 1 0 3.376423 5.429724 3.957985 6 7 0 5.319161 7.406068 0.969672 7 7 0 4.495510 6.001709 2.519278 8 7 0 4.997234 7.113005 3.110254 9 7 0 2.016835 7.547591 8.471756 10 7 0 -0.447657 9.373949 15.437960 11 6 0 4.708895 6.227694 1.237371 12 6 0 5.478513 7.936212 2.169402 13 6 0 4.933967 7.260254 4.555046 14 6 0 3.530275 6.987458 5.059169 15 6 0 2.380725 8.044583 4.920320 16 6 0 1.044454 7.520386 4.566171 17 6 0 0.090677 8.348015 4.105419 18 6 0 0.283298 9.778573 4.194101 19 6 0 1.558784 10.217513 4.182682 20 6 0 2.589530 9.395962 4.384064 21 6 0 3.039314 7.615325 6.291256 22 6 0 2.290191 6.928052 7.363104 23 6 0 1.089552 5.482296 8.895304 24 6 0 1.332985 6.743732 9.357240 25 6 0 0.942550 7.293531 10.668604 26 6 0 0.246908 6.522310 11.606537 27 6 0 -0.112773 7.051945 12.832773 28 6 0 0.221324 8.374060 13.142956 29 6 0 0.915994 9.154758 12.215145 30 6 0 1.270549 8.614372 10.991013 31 6 0 -0.148916 8.927351 14.412700 32 1 0 4.414272 5.518370 0.477288 33 1 0 5.925156 8.892216 2.399024 34 1 0 0.837596 6.466760 4.694174 35 1 0 -0.579360 10.398772 4.431455 36 1 0 3.646312 8.420495 6.691196 37 1 0 0.579827 4.667496 9.386906 38 1 0 -0.019820 5.496002 11.383259 39 1 0 -0.651463 6.446408 13.552203 40 1 0 1.174760 10.179377 12.455830 41 1 0 1.808578 9.212728 10.266900 42 1 0 5.278481 8.256968 4.810776 43 1 0 5.595316 6.522927 5.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744466 5.127325 4.313014 0.981533 0.000000 6 N 7.596767 7.042327 4.061444 4.797127 4.075559 7 N 5.585307 6.055991 4.040719 2.739822 1.910340 8 N 5.634130 6.204692 2.977179 2.938845 2.485782 9 N 2.562885 5.662792 5.326306 4.204120 5.167975 10 N 9.352203 11.781118 12.255304 11.749455 12.726756 11 C 6.837216 6.570848 4.512620 4.002273 3.132727 12 C 6.900970 6.794793 3.014529 4.231889 3.728310 13 C 4.671557 6.140019 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379105 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958883 16 C 3.617370 2.337399 3.602747 2.807237 3.190429 17 C 4.738724 1.344633 3.988858 4.125594 4.397077 18 C 5.668570 2.402002 3.558839 5.043932 5.341878 19 C 5.854855 3.583087 2.339856 4.857132 5.126132 20 C 5.130058 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873795 3.238636 2.400725 3.214755 22 C 1.743808 5.045897 4.663668 2.908989 3.875528 23 C 1.714979 6.074145 7.059228 4.514501 5.441476 24 C 2.543202 6.206832 6.650773 4.946317 5.920659 25 C 3.989234 7.223680 7.697042 6.400944 7.377664 26 C 4.705738 8.068731 9.030510 7.372725 8.335944 27 C 6.079597 9.154746 10.070314 8.703364 9.673053 28 C 6.767562 9.480308 9.959090 9.170654 10.148273 29 C 6.299400 8.779683 8.773723 8.418610 9.386707 30 C 4.984026 7.641667 7.564648 7.034944 8.002510 31 C 8.197106 10.736924 11.213661 10.596728 11.574216 32 H 7.352317 6.863037 5.486975 4.584113 3.633214 33 H 7.406520 7.253124 2.737281 4.923387 4.573319 34 H 3.017625 2.587245 4.482196 2.439952 2.839554 35 H 6.318164 2.661425 4.490231 6.026276 6.368974 36 H 3.733875 5.619300 3.029653 3.327212 4.060541 37 H 2.444696 6.689266 8.096379 5.282413 6.154277 38 H 4.431560 8.051870 9.369297 7.234318 8.165387 39 H 6.775511 9.896096 11.083033 9.497807 10.454976 40 H 7.123146 9.273239 8.914121 9.030779 9.980977 41 H 4.918499 7.250467 6.643328 6.581229 7.521414 42 H 5.267633 6.497661 2.224014 3.351869 3.512603 43 H 4.666448 6.967225 3.798648 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630654 6.149581 0.000000 10 N 15.699048 14.237248 13.664957 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200966 14.602780 13 C 3.608953 2.433214 1.453653 4.892121 12.323449 14 C 4.483228 2.890402 2.442540 3.774918 11.368315 15 C 4.964849 3.796136 3.315162 3.604458 10.972133 16 C 5.587575 4.290214 4.232036 4.024905 11.129146 17 C 6.169053 5.236750 5.156540 4.838973 11.391612 18 C 6.433167 5.900209 5.522787 5.126477 11.274856 19 C 5.689297 5.400396 4.755105 5.072914 11.463799 20 C 4.802982 4.316380 3.554085 4.522574 11.463577 21 C 5.793164 4.353399 3.768892 2.409281 9.945548 22 C 7.090778 5.402239 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251752 1.377650 6.860313 25 C 10.641272 8.983532 8.579144 2.458612 5.385868 26 C 11.817431 10.044895 9.751992 3.743086 4.826393 27 C 13.052374 11.344930 10.983773 4.878459 3.505831 28 C 13.233057 11.694411 11.182785 5.072180 2.591208 29 C 12.202723 10.805761 10.184513 4.219928 3.506298 30 C 10.875593 9.433804 8.845826 2.835775 4.827477 31 C 14.592093 13.098991 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196468 33 H 2.149166 3.226977 2.128962 7.345820 14.520973 34 H 5.902427 4.280979 4.497669 4.102307 11.204131 35 H 7.465438 6.981754 6.606076 5.585114 11.054898 36 H 6.046761 4.896587 4.044461 2.566623 9.704408 37 H 10.040463 8.017295 8.055456 3.346257 7.734448 38 H 11.857313 9.960628 9.809594 4.102905 5.626911 39 H 13.960279 12.182549 11.890602 5.843231 3.488282 40 H 12.521946 11.278979 10.552428 4.848529 3.489132 41 H 10.100825 8.806582 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123256 43 H 4.151319 2.778061 2.083235 5.078769 12.379482 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720760 4.144344 2.695857 1.567883 0.000000 16 C 5.116648 5.057498 3.898218 2.589665 1.478453 17 C 5.835186 5.739906 4.984260 3.819893 2.449582 18 C 6.398195 5.872304 5.301032 4.368240 2.816614 19 C 5.875093 4.962047 4.502877 3.884361 2.437483 20 C 4.942803 3.921966 3.175983 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064529 4.789423 4.902341 24 C 8.808821 8.382864 6.024528 4.833311 4.740910 25 C 10.211245 9.655280 7.301241 6.185124 5.972872 26 C 11.292286 10.882478 8.499212 7.339270 7.181642 27 C 12.584960 12.072774 9.697100 8.585154 8.355224 28 C 12.903028 12.175739 9.859096 8.844175 8.507838 29 C 11.977701 11.100377 8.854963 7.920836 7.522792 30 C 10.613764 9.797330 7.528342 6.552861 6.197617 31 C 14.299502 13.511056 11.215537 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079888 2.879962 4.054618 4.431524 34 H 5.195537 5.483783 4.174835 2.766743 2.218538 35 H 7.454241 6.919458 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217627 11.003701 8.618416 7.404170 7.350337 39 H 13.432660 13.014003 10.621121 9.482156 9.287504 40 H 12.408051 11.373859 9.223628 8.393295 7.924369 41 H 9.942568 8.981502 6.797462 5.919166 5.502530 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083299 3.661890 2.647707 22 C 3.118582 4.179314 4.711228 4.633637 3.880059 23 C 4.785106 5.670370 6.419452 6.697109 6.157759 24 C 4.862179 5.630158 6.080305 6.236521 5.774574 25 C 6.107499 6.701718 6.966293 7.141191 6.828485 26 C 7.155347 7.721682 8.096220 8.395782 8.118489 27 C 8.360342 8.825412 9.067415 9.361570 9.174831 28 C 8.658380 9.038518 9.058615 9.245194 9.130764 29 C 7.822690 8.191437 8.070105 8.127920 8.011537 30 C 6.521236 6.991026 6.966207 7.000465 6.782504 31 C 10.017875 10.326329 10.263097 10.451508 10.406355 32 H 5.664160 6.313771 7.002070 6.630665 5.798992 33 H 5.513591 6.103202 5.986525 4.899291 3.914146 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725545 2.718672 37 H 5.620885 6.455974 7.292206 7.671049 7.171173 38 H 7.190515 7.817490 8.373547 8.754026 8.426572 39 H 9.207515 9.664813 9.977533 10.338972 10.161627 40 H 8.326701 8.617337 8.319346 8.282144 8.232176 41 H 5.995517 6.454669 6.286935 6.171685 5.937273 42 H 4.304575 5.236328 5.258082 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458560 8.787051 8.609342 9.786118 34 H 2.952530 3.073435 4.322285 4.697478 6.032278 35 H 4.929629 5.373526 6.847113 6.424931 7.131674 36 H 1.084757 2.125538 4.475280 3.907788 4.939651 37 H 4.931716 3.482993 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207025 7.351371 43 H 3.057997 4.073608 6.035688 6.087510 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776484 11.402045 33 H 11.074170 12.194519 12.175149 11.023468 9.775726 34 H 6.937777 8.214769 8.683288 7.987269 6.667073 35 H 8.197041 9.055446 8.979466 8.023059 7.045144 36 H 6.270537 7.329571 7.304650 6.205464 4.916326 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631809 9.740130 9.747501 8.640717 7.374726 43 H 8.487246 9.693061 9.916900 8.980106 7.666284 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461946 4.166375 0.000000 34 H 10.073602 5.610187 6.085542 0.000000 35 H 10.098298 8.024345 6.979198 4.187780 0.000000 36 H 8.618717 6.901069 4.882457 3.961573 5.184237 37 H 6.628427 9.736953 9.759677 5.032448 7.664708 38 H 4.579120 11.772930 11.295728 6.813324 8.525129 39 H 2.673591 14.052627 13.176770 8.982337 9.940544 40 H 2.673766 13.255373 11.196535 8.610488 8.216793 41 H 4.593569 10.783062 8.885517 6.287958 6.415712 42 H 11.050023 5.198644 2.576485 4.789562 6.248641 43 H 11.272312 4.796763 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514081 6.336645 4.950902 4.297927 0.000000 41 H 4.097629 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882143 10.717038 8.887241 43 H 3.194340 6.906355 8.550981 10.577590 9.394348 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010032 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201956 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975219897 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000014 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2831 1701. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001018 0.000000038 -0.000000480 2 9 0.000000649 0.000001920 -0.000000446 3 9 0.000001259 -0.000000141 0.000000689 4 8 -0.000000415 0.000000019 -0.000000276 5 1 -0.000000404 0.000000057 -0.000000176 6 7 0.000000900 -0.000000101 0.000000365 7 7 0.000000065 -0.000000043 0.000000077 8 7 0.000000375 -0.000000439 0.000000294 9 7 -0.000000294 -0.000000235 -0.000000019 10 7 -0.000000630 -0.000000607 -0.000000209 11 6 0.000000334 -0.000000008 0.000000258 12 6 0.000000916 -0.000000497 0.000000691 13 6 0.000000227 -0.000000651 0.000000387 14 6 -0.000000046 -0.000000317 0.000000099 15 6 0.000000685 0.000000431 0.000000088 16 6 0.000000294 0.000000921 -0.000000201 17 6 0.000000684 0.000001361 -0.000000225 18 6 0.000001359 0.000001274 0.000000124 19 6 0.000001510 0.000000741 0.000000408 20 6 0.000001135 0.000000314 0.000000371 21 6 0.000000149 -0.000000229 0.000000170 22 6 -0.000000322 -0.000000124 -0.000000091 23 6 -0.000001116 0.000000093 -0.000000594 24 6 -0.000000751 -0.000000142 -0.000000283 25 6 -0.000000706 -0.000000201 -0.000000252 26 6 -0.000001148 -0.000000115 -0.000000542 27 6 -0.000001164 -0.000000177 -0.000000434 28 6 -0.000000697 -0.000000428 -0.000000183 29 6 -0.000000221 -0.000000470 0.000000109 30 6 -0.000000254 -0.000000473 0.000000026 31 6 -0.000000678 -0.000000431 0.000000046 32 1 0.000000191 0.000000322 -0.000000050 33 1 0.000001242 -0.000000649 0.000000850 34 1 -0.000000104 0.000000905 -0.000000432 35 1 0.000001534 0.000001580 0.000000117 36 1 0.000000360 -0.000000551 0.000000407 37 1 -0.000001580 0.000000172 -0.000000818 38 1 -0.000001561 0.000000028 -0.000000742 39 1 -0.000001525 -0.000000122 -0.000000668 40 1 0.000000149 -0.000000652 0.000000330 41 1 0.000000122 -0.000000485 0.000000246 42 1 0.000000599 -0.000000857 0.000000624 43 1 -0.000000106 -0.000001029 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000136 RMS 0.000000025 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -3.64D-12 DEPred=-2.60D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 5.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.05194371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84703 0.15297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09526 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04261 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00000 0.00001 0.00001 -0.09142 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02309 D77 1.24749 0.00000 0.00000 0.00001 0.00001 1.24750 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92118 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68798 D80 0.42652 0.00000 0.00000 0.00001 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D86 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D87 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D88 3.14091 0.00000 0.00000 -0.00000 -0.00000 3.14091 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.096078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276438 7.318768 2 9 0 -1.124403 7.878684 3.771755 3 9 0 3.833924 9.718403 3.960067 4 8 0 3.139082 5.677523 4.877586 5 1 0 3.376422 5.429723 3.957981 6 7 0 5.319157 7.406067 0.969666 7 7 0 4.495504 6.001710 2.519272 8 7 0 4.997232 7.113003 3.110248 9 7 0 2.016840 7.547588 8.471756 10 7 0 -0.447678 9.373957 15.437948 11 6 0 4.708888 6.227695 1.237365 12 6 0 5.478512 7.936210 2.169396 13 6 0 4.933969 7.260252 4.555040 14 6 0 3.530278 6.987456 5.059167 15 6 0 2.380729 8.044582 4.920323 16 6 0 1.044455 7.520388 4.566180 17 6 0 0.090677 8.348020 4.105437 18 6 0 0.283300 9.778577 4.194123 19 6 0 1.558787 10.217515 4.182696 20 6 0 2.589534 9.395961 4.384068 21 6 0 3.039323 7.615321 6.291257 22 6 0 2.290200 6.928048 7.363105 23 6 0 1.089565 5.482291 8.895307 24 6 0 1.332992 6.743729 9.357240 25 6 0 0.942551 7.293530 10.668602 26 6 0 0.246909 6.522310 11.606534 27 6 0 -0.112778 7.051947 12.832768 28 6 0 0.221314 8.374064 13.142948 29 6 0 0.915985 9.154761 12.215138 30 6 0 1.270546 8.614373 10.991008 31 6 0 -0.148932 8.927357 14.412690 32 1 0 4.414262 5.518372 0.477281 33 1 0 5.925157 8.892213 2.399018 34 1 0 0.837597 6.466762 4.694182 35 1 0 -0.579355 10.398777 4.431485 36 1 0 3.646322 8.420490 6.691196 37 1 0 0.579842 4.667490 9.386910 38 1 0 -0.019817 5.496000 11.383258 39 1 0 -0.651469 6.446411 13.552197 40 1 0 1.174748 10.179381 12.455822 41 1 0 1.808575 9.212729 10.266896 42 1 0 5.278483 8.256965 4.810770 43 1 0 5.595319 6.522925 5.016545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845848 4.923949 4.201589 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596768 7.042339 4.061442 4.797127 4.075559 7 N 5.585306 6.055997 4.040716 2.739821 1.910339 8 N 5.634129 6.204698 2.977177 2.938845 2.485781 9 N 2.562885 5.662776 5.326309 4.204121 5.167976 10 N 9.352203 11.781080 12.255305 11.749456 12.726757 11 C 6.837217 6.570859 4.512616 4.002273 3.132727 12 C 6.900970 6.794803 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379105 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602746 2.807237 3.190431 17 C 4.738728 1.344633 3.988858 4.125595 4.397081 18 C 5.668572 2.402002 3.558839 5.043932 5.341881 19 C 5.854857 3.583086 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663671 2.908990 3.875529 23 C 1.714979 6.074138 7.059231 4.514501 5.441476 24 C 2.543202 6.206815 6.650776 4.946318 5.920660 25 C 3.989234 7.223656 7.697044 6.400945 7.377664 26 C 4.705739 8.068706 9.030512 7.372726 8.335944 27 C 6.079597 9.154716 10.070316 8.703365 9.673053 28 C 6.767562 9.480275 9.959092 9.170655 10.148274 29 C 6.299400 8.779651 8.773725 8.418611 9.386708 30 C 4.984026 7.641639 7.564650 7.034945 8.002511 31 C 8.197106 10.736888 11.213662 10.596729 11.574217 32 H 7.352318 6.863048 5.486970 4.584113 3.633214 33 H 7.406521 7.253133 2.737283 4.923388 4.573320 34 H 3.017630 2.587245 4.482195 2.439952 2.839555 35 H 6.318165 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689260 8.096382 5.282413 6.154277 38 H 4.431561 8.051849 9.369299 7.234318 8.165388 39 H 6.775511 9.896066 11.083034 9.497808 10.454977 40 H 7.123146 9.273204 8.914122 9.030781 9.980978 41 H 4.918499 7.250441 6.643330 6.581230 7.521414 42 H 5.267631 6.497661 2.224015 3.351869 3.512604 43 H 4.666445 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323455 14 C 4.483229 2.890401 2.442540 3.774918 11.368316 15 C 4.964852 3.796135 3.315162 3.604454 10.972126 16 C 5.587581 4.290216 4.232038 4.024896 11.129129 17 C 6.169064 5.236754 5.156545 4.838960 11.391583 18 C 6.433178 5.900213 5.522791 5.126462 11.274824 19 C 5.689305 5.400398 4.755107 5.072904 11.463777 20 C 4.802985 4.316379 3.554086 4.522571 11.463568 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044895 9.751993 3.743086 4.826393 27 C 13.052376 11.344931 10.983775 4.878459 3.505831 28 C 13.233058 11.694411 11.182788 5.072181 2.591208 29 C 12.202725 10.805762 10.184516 4.219928 3.506298 30 C 10.875595 9.433805 8.845828 2.835775 4.827477 31 C 14.592095 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345822 14.520977 34 H 5.902431 4.280980 4.497670 4.102300 11.204116 35 H 7.465450 6.981758 6.606080 5.585095 11.054854 36 H 6.046763 4.896586 4.044461 2.566625 9.704412 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960628 9.809596 4.102905 5.626911 39 H 13.960280 12.182550 11.890604 5.843231 3.488282 40 H 12.521948 11.278980 10.552431 4.848529 3.489133 41 H 10.100827 8.806583 8.111349 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123263 43 H 4.151318 2.778063 2.083235 5.078773 12.379492 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739914 4.984261 3.819894 2.449582 18 C 6.398204 5.872313 5.301032 4.368240 2.816614 19 C 5.875098 4.962053 4.502877 3.884361 2.437482 20 C 4.942805 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808821 8.382866 6.024529 4.833312 4.740908 25 C 10.211245 9.655282 7.301244 6.185125 5.972867 26 C 11.292286 10.882480 8.499216 7.339271 7.181638 27 C 12.584960 12.072777 9.697104 8.585155 8.355219 28 C 12.903028 12.175742 9.859101 8.844176 8.507832 29 C 11.977701 11.100380 8.854968 7.920837 7.522785 30 C 10.613764 9.797332 7.528346 6.552861 6.197612 31 C 14.299503 13.511060 11.215542 10.236611 9.863240 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195540 5.483786 4.174835 2.766743 2.218538 35 H 7.454250 6.919467 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003703 8.618418 7.404170 7.350334 39 H 13.432660 13.014005 10.621125 9.482157 9.287499 40 H 12.408052 11.373863 9.223633 8.393296 7.924361 41 H 9.942568 8.981505 6.797466 5.919167 5.502524 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179309 4.711222 4.633633 3.880059 23 C 4.785104 5.670365 6.419446 6.697106 6.157759 24 C 4.862171 5.630145 6.080291 6.236512 5.774571 25 C 6.107487 6.701699 6.966273 7.141177 6.828480 26 C 7.155336 7.721663 8.096200 8.395769 8.118484 27 C 8.360329 8.825389 9.067391 9.361554 9.174825 28 C 8.658365 9.038493 9.058586 9.245175 9.130757 29 C 7.822674 8.191411 8.070076 8.127900 8.011528 30 C 6.521222 6.991003 6.966182 7.000448 6.782497 31 C 10.017859 10.326302 10.263066 10.451487 10.406346 32 H 5.664164 6.313779 7.002078 6.630669 5.798993 33 H 5.513596 6.103210 5.986534 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725543 2.718673 37 H 5.620884 6.455970 7.292201 7.671047 7.171174 38 H 7.190505 7.817474 8.373530 8.754015 8.426569 39 H 9.207502 9.664790 9.977509 10.338956 10.161621 40 H 8.326684 8.617309 8.319315 8.282123 8.232167 41 H 5.995503 6.454647 6.286909 6.171667 5.937266 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010790 6.458561 8.787053 8.609345 9.786121 34 H 2.952530 3.073433 4.322283 4.697472 6.032268 35 H 4.929625 5.373518 6.847104 6.424913 7.131646 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351375 43 H 3.057996 4.073608 6.035688 6.087513 7.361238 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247792 13.643860 12.776484 11.402045 33 H 11.074173 12.194522 12.175153 11.023472 9.775730 34 H 6.937768 8.214757 8.683275 7.987256 6.667061 35 H 8.197014 9.055413 8.979427 8.023021 7.045110 36 H 6.270539 7.329574 7.304653 6.205467 4.916329 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631813 9.740135 9.747506 8.640723 7.374731 43 H 8.487252 9.693068 9.916909 8.980115 7.666292 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073588 5.610189 6.085545 0.000000 35 H 10.098256 8.024356 6.979207 4.187780 0.000000 36 H 8.618720 6.901069 4.882458 3.961573 5.184231 37 H 6.628427 9.736953 9.759678 5.032447 7.664700 38 H 4.579120 11.772930 11.295731 6.813316 8.525106 39 H 2.673591 14.052626 13.176774 8.982326 9.940512 40 H 2.673766 13.255372 11.196539 8.610474 8.216750 41 H 4.593569 10.783062 8.885521 6.287947 6.415679 42 H 11.050029 5.198643 2.576485 4.789561 6.248638 43 H 11.272322 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514084 6.336645 4.950902 4.297927 0.000000 41 H 4.097632 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476806 8.882146 10.717042 8.887246 43 H 3.194339 6.906355 8.550986 10.577598 9.394358 41 42 43 41 H 0.000000 42 H 6.536288 0.000000 43 H 7.010040 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977797602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000009 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1203 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2504 1739. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 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 -0.000001057 0.000000087 -0.000000529 2 9 0.000000750 0.000001945 -0.000000470 3 9 0.000001252 -0.000000143 0.000000749 4 8 -0.000000452 0.000000029 -0.000000184 5 1 -0.000000391 0.000000070 -0.000000219 6 7 0.000000885 -0.000000149 0.000000428 7 7 0.000000140 -0.000000050 0.000000084 8 7 0.000000375 -0.000000476 0.000000331 9 7 -0.000000226 -0.000000243 0.000000058 10 7 -0.000000599 -0.000000576 -0.000000044 11 6 0.000000346 -0.000000005 0.000000171 12 6 0.000000863 -0.000000408 0.000000678 13 6 0.000000236 -0.000000654 0.000000346 14 6 0.000000117 -0.000000293 0.000000113 15 6 0.000000561 0.000000439 0.000000161 16 6 0.000000326 0.000000845 -0.000000157 17 6 0.000000543 0.000001476 -0.000000262 18 6 0.000001358 0.000001204 0.000000076 19 6 0.000001517 0.000000659 0.000000409 20 6 0.000001181 0.000000390 0.000000376 21 6 0.000000130 -0.000000246 0.000000111 22 6 -0.000000372 -0.000000136 -0.000000108 23 6 -0.000001204 0.000000082 -0.000000563 24 6 -0.000000718 -0.000000148 -0.000000326 25 6 -0.000000732 -0.000000225 -0.000000269 26 6 -0.000001196 -0.000000107 -0.000000510 27 6 -0.000001158 -0.000000234 -0.000000474 28 6 -0.000000657 -0.000000406 -0.000000168 29 6 -0.000000196 -0.000000508 0.000000083 30 6 -0.000000244 -0.000000398 0.000000048 31 6 -0.000000699 -0.000000468 -0.000000120 32 1 0.000000207 0.000000302 -0.000000043 33 1 0.000001242 -0.000000649 0.000000835 34 1 -0.000000106 0.000000897 -0.000000406 35 1 0.000001524 0.000001583 0.000000049 36 1 0.000000368 -0.000000553 0.000000394 37 1 -0.000001573 0.000000183 -0.000000817 38 1 -0.000001568 0.000000038 -0.000000747 39 1 -0.000001518 -0.000000125 -0.000000660 40 1 0.000000172 -0.000000649 0.000000343 41 1 0.000000110 -0.000000494 0.000000255 42 1 0.000000604 -0.000000865 0.000000629 43 1 -0.000000140 -0.000001020 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 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 0.000000234 RMS 0.000000053 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= 4.50D-11 DEPred=-3.10D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.60569431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87390 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00001 0.00001 2.08078 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00001 0.00001 2.14654 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00001 -0.00001 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00001 -0.00001 -0.87106 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 -0.00000 0.00000 -0.00002 -0.00002 2.25188 D24 0.09527 -0.00000 0.00000 -0.00002 -0.00002 0.09525 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00002 -1.97486 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14059 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14990 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00001 0.00001 0.76450 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54405 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00001 0.00001 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45039 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07509 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 -0.00000 0.00000 0.00001 0.00001 -2.36161 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00002 0.00002 -2.85302 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30300 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25771 D50 2.89831 -0.00000 0.00000 0.00001 0.00001 2.89832 D51 2.32127 0.00000 0.00000 0.00002 0.00002 2.32129 D52 -0.80588 0.00000 0.00000 0.00002 0.00002 -0.80587 D53 0.03128 -0.00000 0.00000 -0.00002 -0.00002 0.03126 D54 3.04261 -0.00000 0.00000 -0.00002 -0.00002 3.04260 D55 -2.52024 -0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49109 -0.00000 0.00000 -0.00001 -0.00001 0.49108 D57 1.19205 -0.00000 0.00000 -0.00002 -0.00002 1.19202 D58 -2.07980 -0.00000 0.00000 -0.00002 -0.00002 -2.07982 D59 -0.21470 -0.00000 0.00000 -0.00001 -0.00001 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00001 -0.00001 -2.56661 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00001 -0.00001 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00001 0.00001 2.69570 D73 2.76664 -0.00000 0.00000 0.00001 0.00001 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09142 -0.00000 0.00000 -0.00005 -0.00005 -0.09146 D76 3.02309 -0.00000 0.00000 -0.00005 -0.00005 3.02305 D77 1.24750 -0.00000 0.00000 -0.00004 -0.00004 1.24746 D78 -1.92118 -0.00000 0.00000 -0.00004 -0.00004 -1.92122 D79 -2.68798 -0.00000 0.00000 -0.00004 -0.00004 -2.68802 D80 0.42653 -0.00000 0.00000 -0.00004 -0.00004 0.42649 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D86 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D87 -0.00068 -0.00000 0.00000 -0.00001 -0.00001 -0.00068 D88 3.14091 -0.00000 0.00000 -0.00001 -0.00001 3.14090 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00028 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.190742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732373 5.276469 7.318746 2 9 0 -1.124389 7.878639 3.771630 3 9 0 3.833915 9.718415 3.960088 4 8 0 3.139078 5.677533 4.877600 5 1 0 3.376434 5.429727 3.958002 6 7 0 5.319184 7.406068 0.969698 7 7 0 4.495540 6.001707 2.519305 8 7 0 4.997244 7.113012 3.110279 9 7 0 2.016811 7.547602 8.471757 10 7 0 -0.447562 9.373916 15.438014 11 6 0 4.708932 6.227688 1.237398 12 6 0 5.478519 7.936222 2.169427 13 6 0 4.933960 7.260269 4.555069 14 6 0 3.530262 6.987469 5.059176 15 6 0 2.380705 8.044586 4.920305 16 6 0 1.044447 7.520375 4.566132 17 6 0 0.090675 8.347991 4.105345 18 6 0 0.283281 9.778551 4.194014 19 6 0 1.558764 10.217504 4.182625 20 6 0 2.589512 9.395962 4.384044 21 6 0 3.039279 7.615341 6.291252 22 6 0 2.290152 6.928069 7.363097 23 6 0 1.089500 5.482317 8.895292 24 6 0 1.332957 6.743744 9.357238 25 6 0 0.942543 7.293535 10.668612 26 6 0 0.246893 6.522317 11.606541 27 6 0 -0.112763 7.051943 12.832788 28 6 0 0.221367 8.374046 13.142986 29 6 0 0.916045 9.154741 12.215179 30 6 0 1.270576 8.614364 10.991036 31 6 0 -0.148845 8.927327 14.412743 32 1 0 4.414325 5.518356 0.477316 33 1 0 5.925147 8.892233 2.399047 34 1 0 0.837592 6.466750 4.694143 35 1 0 -0.579389 10.398746 4.431334 36 1 0 3.646266 8.420519 6.691194 37 1 0 0.579768 4.667519 9.386890 38 1 0 -0.019861 5.496018 11.383251 39 1 0 -0.651459 6.446408 13.552215 40 1 0 1.174837 10.179350 12.455877 41 1 0 1.808610 9.212718 10.266926 42 1 0 5.278467 8.256985 4.810798 43 1 0 5.595305 6.522947 5.016589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245418 0.000000 3 F 5.952137 5.291982 0.000000 4 O 2.845850 4.923940 4.201589 0.000000 5 H 3.744466 5.127311 4.313020 0.981533 0.000000 6 N 7.596763 7.042285 4.061453 4.797124 4.075557 7 N 5.585311 6.055972 4.040733 2.739824 1.910342 8 N 5.634134 6.204673 2.977186 2.938845 2.485781 9 N 2.562885 5.662854 5.326298 4.204117 5.167974 10 N 9.352203 11.781276 12.255305 11.749450 12.726754 11 C 6.837215 6.570815 4.512634 4.002273 3.132727 12 C 6.900969 6.794760 3.014531 4.231887 3.728308 13 C 4.671566 6.140012 2.758003 2.414681 2.476542 14 C 3.356424 4.910981 2.959436 1.379104 1.913847 15 C 3.719586 3.692245 2.415686 2.485939 2.958884 16 C 3.617353 2.337399 3.602749 2.807233 3.190423 17 C 4.738710 1.344633 3.988860 4.125589 4.397066 18 C 5.668559 2.402001 3.558839 5.043928 5.341870 19 C 5.854845 3.583087 2.339856 4.857131 5.126128 20 C 5.130047 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873803 3.238624 2.400723 3.214754 22 C 1.743808 5.045920 4.663658 2.908988 3.875528 23 C 1.714980 6.074173 7.059219 4.514501 5.441476 24 C 2.543202 6.206895 6.650765 4.946315 5.920658 25 C 3.989234 7.223775 7.697036 6.400941 7.377662 26 C 4.705738 8.068820 9.030504 7.372722 8.335942 27 C 6.079596 9.154856 10.070310 8.703360 9.673051 28 C 6.767562 9.480443 9.959089 9.170650 10.148271 29 C 6.299400 8.779825 8.773723 8.418605 9.386704 30 C 4.984026 7.641791 7.564645 7.034939 8.002507 31 C 8.197105 10.737072 11.213661 10.596723 11.574213 32 H 7.352315 6.863002 5.486991 4.584113 3.633214 33 H 7.406520 7.253090 2.737275 4.923383 4.573317 34 H 3.017605 2.587244 4.482199 2.439950 2.839549 35 H 6.318157 2.661423 4.490231 6.026276 6.368966 36 H 3.733879 5.619309 3.029634 3.327211 4.060540 37 H 2.444696 6.689289 8.096369 5.282413 6.154277 38 H 4.431560 8.051934 9.369288 7.234316 8.165387 39 H 6.775511 9.896201 11.083028 9.497804 10.454975 40 H 7.123145 9.273395 8.914122 9.030774 9.980974 41 H 4.918499 7.250594 6.643327 6.581224 7.521411 42 H 5.267642 6.497659 2.224008 3.351869 3.512603 43 H 4.666463 6.967217 3.798645 2.601364 2.690562 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197962 6.630654 6.149577 0.000000 10 N 15.699043 14.237244 13.664942 7.611655 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339591 7.200959 14.602767 13 C 3.608953 2.433214 1.453653 4.892112 12.323424 14 C 4.483224 2.890404 2.442539 3.774916 11.368311 15 C 4.964842 3.796141 3.315162 3.604473 10.972166 16 C 5.587556 4.290210 4.232028 4.024941 11.129220 17 C 6.169020 5.236736 5.156525 4.839027 11.391735 18 C 6.433133 5.900197 5.522774 5.126534 11.274990 19 C 5.689273 5.400392 4.755097 5.072952 11.463890 20 C 4.802973 4.316384 3.554085 4.522590 11.463618 21 C 5.793159 4.353401 3.768893 2.409280 9.945547 22 C 7.090774 5.402241 5.044702 1.299101 8.870261 23 C 9.187278 7.247350 7.169101 2.303191 7.766230 24 C 9.310183 7.570329 7.251748 1.377650 6.860313 25 C 10.641268 8.983530 8.579137 2.458612 5.385868 26 C 11.817427 10.044894 9.751986 3.743085 4.826393 27 C 13.052370 11.344928 10.983765 4.878458 3.505831 28 C 13.233052 11.694407 11.182773 5.072180 2.591208 29 C 12.202718 10.805757 10.184500 4.219928 3.506298 30 C 10.875588 9.433801 8.845815 2.835774 4.827477 31 C 14.592088 13.098986 12.550684 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196474 33 H 2.149166 3.226977 2.128963 7.345810 14.520953 34 H 5.902412 4.280977 4.497664 4.102337 11.204196 35 H 7.465400 6.981741 6.606063 5.585186 11.055074 36 H 6.046757 4.896588 4.044461 2.566615 9.704394 37 H 10.040460 8.017297 8.055457 3.346257 7.734448 38 H 11.857309 9.960628 9.809591 4.102905 5.626911 39 H 13.960275 12.182548 11.890595 5.843231 3.488282 40 H 12.521941 11.278973 10.552413 4.848529 3.489132 41 H 10.100819 8.806578 8.111334 2.457355 5.644152 42 H 3.934434 3.309108 2.068702 4.954214 12.123228 43 H 4.151321 2.778057 2.083235 5.078752 12.379434 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611992 1.516216 0.000000 15 C 4.720759 4.144336 2.695860 1.567885 0.000000 16 C 5.116636 5.057481 3.898216 2.589664 1.478453 17 C 5.835161 5.739877 4.984255 3.819892 2.449582 18 C 6.398171 5.872275 5.301030 4.368241 2.816615 19 C 5.875079 4.962025 4.502877 3.884362 2.437484 20 C 4.942802 3.921955 3.175984 2.672387 1.468807 21 C 5.500433 4.800239 2.594267 1.467412 1.580338 22 C 6.623082 6.177076 3.871059 2.617146 2.687386 23 C 8.502894 8.397761 6.064529 4.789424 4.902342 24 C 8.808821 8.382858 6.024520 4.833310 4.740922 25 C 10.211244 9.655272 7.301227 6.185122 5.972891 26 C 11.292286 10.882470 8.499201 7.339268 7.181658 27 C 12.584960 12.072765 9.697084 8.585152 8.355245 28 C 12.903027 12.175727 9.859074 8.844171 8.507865 29 C 11.977700 11.100364 8.854939 7.920831 7.522823 30 C 10.613763 9.797318 7.528322 6.552856 6.197646 31 C 14.299502 13.511044 11.215512 10.236605 9.863277 32 H 1.080588 3.137168 4.464566 4.892168 5.500691 33 H 3.150937 1.079888 2.879963 4.054613 4.431514 34 H 5.195527 5.483770 4.174834 2.766743 2.218538 35 H 7.454213 6.919428 6.345263 5.377753 3.813570 36 H 5.973412 4.902863 2.750884 2.174987 2.208850 37 H 9.268136 9.315254 7.001988 5.728586 5.882035 38 H 11.217627 11.003696 8.618410 7.404169 7.350346 39 H 13.432660 13.013994 10.621107 9.482154 9.287522 40 H 12.408051 11.373845 9.223600 8.393290 7.924404 41 H 9.942567 8.981490 6.797439 5.919161 5.502561 42 H 4.148687 2.668286 1.085138 2.174760 2.907598 43 H 3.892957 3.180773 1.092713 2.117073 3.557852 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446188 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723987 2.345460 1.333395 0.000000 21 C 2.639018 3.742892 4.083309 3.661896 2.647705 22 C 3.118593 4.179334 4.711249 4.633650 3.880061 23 C 4.785117 5.670391 6.419473 6.697121 6.157760 24 C 4.862211 5.630209 6.080358 6.236554 5.774586 25 C 6.107546 6.701794 6.966374 7.141243 6.828506 26 C 7.155388 7.721751 8.096292 8.395829 8.118507 27 C 8.360393 8.825497 9.067506 9.361629 9.174856 28 C 8.658444 9.038624 9.058730 9.245271 9.130799 29 C 7.822759 8.191550 8.070231 8.128005 8.011576 30 C 6.521299 6.991128 6.966318 7.000540 6.782538 31 C 10.017945 10.326445 10.263223 10.451593 10.406393 32 H 5.664148 6.313745 7.002044 6.630651 5.798992 33 H 5.513573 6.103172 5.986494 4.899265 3.914131 34 H 1.081342 2.107994 3.394911 3.853556 3.427196 35 H 3.307572 2.181937 1.088651 2.160185 3.324115 36 H 3.477875 4.397057 4.403388 3.725552 2.718668 37 H 5.620892 6.455991 7.292223 7.671058 7.171172 38 H 7.190542 7.817537 8.373597 8.754056 8.426582 39 H 9.207562 9.664893 9.977618 10.339026 10.161650 40 H 8.326778 8.617463 8.319489 8.282243 8.232222 41 H 5.995584 6.454776 6.287055 6.171769 5.937313 42 H 4.304577 5.236328 5.258086 4.251403 2.951248 43 H 4.680608 5.870443 6.284360 5.535243 4.205844 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283164 5.975522 4.406023 3.776843 2.419854 28 C 7.447316 6.306967 5.211397 4.269122 2.794660 29 C 6.478486 5.512616 4.953629 3.762253 2.420054 30 C 5.119993 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050860 9.478893 10.911785 33 H 5.010783 6.458554 8.787047 8.609334 9.786106 34 H 2.952532 3.073445 4.322294 4.697507 6.032319 35 H 4.929645 5.373555 6.847144 6.425000 7.131778 36 H 1.084757 2.125537 4.475280 3.907783 4.939643 37 H 4.931717 3.482993 1.079533 2.208820 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932019 6.144197 5.894673 4.629250 3.402383 41 H 4.457818 3.726087 4.039108 2.673876 2.143523 42 H 2.759966 4.148527 6.475285 6.207017 7.351357 43 H 3.057999 4.073606 6.035688 6.087496 7.361207 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247796 13.643865 12.776489 11.402050 33 H 11.074159 12.194506 12.175132 11.023450 9.775710 34 H 6.937814 8.214814 8.683344 7.987330 6.667127 35 H 8.197136 9.055565 8.979616 8.023223 7.045287 36 H 6.270530 7.329562 7.304637 6.205449 4.916312 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631797 9.740113 9.747477 8.640691 7.374703 43 H 8.487225 9.693031 9.916860 8.980062 7.666246 31 32 33 34 35 31 C 0.000000 32 H 15.054558 0.000000 33 H 13.461928 4.166375 0.000000 34 H 10.073663 5.610178 6.085527 0.000000 35 H 10.098464 8.024316 6.979166 4.187779 0.000000 36 H 8.618703 6.901068 4.882451 3.961575 5.184256 37 H 6.628426 9.736953 9.759674 5.032453 7.664734 38 H 4.579120 11.772932 11.295721 6.813348 8.525196 39 H 2.673591 14.052631 13.176758 8.982379 9.940656 40 H 2.673766 13.255379 11.196514 8.610555 8.216978 41 H 4.593569 10.783067 8.885499 6.288015 6.415866 42 H 11.049996 5.198644 2.576486 4.789563 6.248648 43 H 11.272268 4.796761 3.545960 4.768958 7.313767 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633897 2.243083 0.000000 39 H 8.333137 4.693645 2.450829 0.000000 40 H 6.514063 6.336645 4.950902 4.297927 0.000000 41 H 4.097612 4.789922 4.289912 4.949499 2.475389 42 H 2.495337 7.476808 8.882136 10.717023 8.887209 43 H 3.194344 6.906357 8.550969 10.577563 9.394298 41 42 43 41 H 0.000000 42 H 6.536257 0.000000 43 H 7.009991 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201939 0.0637634 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3962801306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000037 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= 35852547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1152 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3306 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001034 -0.000000034 -0.000000438 2 9 0.000000436 0.000001838 -0.000000465 3 9 0.000001396 -0.000000072 0.000000616 4 8 -0.000000333 0.000000032 -0.000000446 5 1 -0.000000408 0.000000001 -0.000000114 6 7 0.000000955 0.000000035 0.000000200 7 7 -0.000000036 -0.000000068 0.000000088 8 7 0.000000338 -0.000000360 0.000000203 9 7 -0.000000275 -0.000000303 -0.000000128 10 7 -0.000000587 -0.000000737 -0.000000572 11 6 0.000000338 -0.000000065 0.000000462 12 6 0.000000979 -0.000000642 0.000000734 13 6 0.000000192 -0.000000632 0.000000457 14 6 -0.000000362 -0.000000430 0.000000123 15 6 0.000000756 0.000000404 -0.000000046 16 6 0.000000247 0.000001039 -0.000000186 17 6 0.000001089 0.000001154 -0.000000126 18 6 0.000001360 0.000001346 0.000000153 19 6 0.000001420 0.000000989 0.000000358 20 6 0.000001008 0.000000073 0.000000409 21 6 0.000000146 -0.000000218 0.000000314 22 6 -0.000000211 -0.000000069 -0.000000065 23 6 -0.000000977 0.000000130 -0.000000683 24 6 -0.000000814 -0.000000077 -0.000000211 25 6 -0.000000692 -0.000000136 -0.000000204 26 6 -0.000001077 -0.000000088 -0.000000646 27 6 -0.000001175 -0.000000066 -0.000000348 28 6 -0.000000750 -0.000000496 -0.000000206 29 6 -0.000000222 -0.000000393 0.000000178 30 6 -0.000000292 -0.000000661 -0.000000021 31 6 -0.000000710 -0.000000299 0.000000417 32 1 0.000000196 0.000000365 -0.000000062 33 1 0.000001206 -0.000000653 0.000000866 34 1 -0.000000073 0.000001011 -0.000000482 35 1 0.000001549 0.000001600 0.000000179 36 1 0.000000331 -0.000000526 0.000000428 37 1 -0.000001621 0.000000140 -0.000000822 38 1 -0.000001574 0.000000011 -0.000000739 39 1 -0.000001528 -0.000000115 -0.000000677 40 1 0.000000124 -0.000000677 0.000000321 41 1 0.000000132 -0.000000460 0.000000223 42 1 0.000000581 -0.000000837 0.000000620 43 1 -0.000000024 -0.000001052 0.000000336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001838 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 0.000000518 RMS 0.000000079 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.64D-11 DEPred=-3.19D-11 R=-8.27D-01 Trust test=-8.27D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.10565080D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178888D-04 Quartic linear search produced a step of -0.72453. Iteration 1 RMS(Cart)= 0.00003926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87390 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08078 -0.00000 -0.00000 -0.00000 -0.00001 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11364 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14654 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94074 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00001 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00001 -3.12956 D19 0.01007 -0.00000 -0.00001 -0.00000 -0.00001 0.01006 D20 -0.87106 0.00000 0.00001 0.00000 0.00001 -0.87105 D21 -3.02769 0.00000 0.00001 0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00001 0.00000 0.00001 1.18540 D23 2.25188 0.00000 0.00001 0.00000 0.00001 2.25190 D24 0.09525 0.00000 0.00001 0.00000 0.00002 0.09527 D25 -1.97486 0.00000 0.00001 0.00000 0.00002 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14990 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00001 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00001 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00001 -3.01868 D34 0.76450 -0.00000 -0.00000 -0.00000 -0.00001 0.76449 D35 -0.54405 0.00000 -0.00000 -0.00000 -0.00001 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00001 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00001 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00001 1.55102 D39 -0.03823 0.00000 0.00001 0.00000 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45039 0.00000 0.00001 0.00000 0.00001 2.45041 D42 -0.07509 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00001 -0.00000 -0.00001 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36161 -0.00000 -0.00001 -0.00000 -0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85302 -0.00000 -0.00001 -0.00000 -0.00002 -2.85304 D48 0.30300 -0.00000 -0.00001 -0.00001 -0.00002 0.30299 D49 -0.25771 -0.00000 -0.00001 -0.00000 -0.00001 -0.25772 D50 2.89832 0.00000 -0.00000 -0.00000 -0.00001 2.89831 D51 2.32129 -0.00000 -0.00001 -0.00000 -0.00002 2.32127 D52 -0.80587 -0.00000 -0.00001 -0.00001 -0.00002 -0.80588 D53 0.03126 0.00000 0.00002 0.00001 0.00002 0.03128 D54 3.04260 0.00000 0.00001 0.00000 0.00002 3.04261 D55 -2.52025 0.00000 0.00001 0.00000 0.00001 -2.52024 D56 0.49108 0.00000 0.00001 0.00000 0.00001 0.49109 D57 1.19202 0.00000 0.00002 0.00001 0.00003 1.19205 D58 -2.07982 0.00000 0.00002 0.00001 0.00002 -2.07980 D59 -0.21470 0.00000 0.00001 0.00000 0.00001 -0.21470 D60 -2.56661 0.00000 0.00001 0.00000 0.00001 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00001 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00001 2.76664 D74 -0.24018 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09146 0.00000 0.00003 0.00000 0.00003 -0.09143 D76 3.02305 0.00000 0.00003 -0.00000 0.00003 3.02308 D77 1.24746 0.00000 0.00003 -0.00000 0.00003 1.24749 D78 -1.92122 0.00000 0.00003 -0.00000 0.00003 -1.92119 D79 -2.68802 0.00000 0.00003 0.00000 0.00003 -2.68799 D80 0.42649 0.00000 0.00003 -0.00000 0.00003 0.42652 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00001 0.00000 -0.00000 -3.13557 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 0.00000 -0.00091 D85 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D86 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D87 -0.00068 0.00000 0.00000 0.00001 0.00001 -0.00067 D88 3.14090 0.00000 0.00001 0.00001 0.00001 3.14091 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00028 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.741994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732423 5.276448 7.318759 2 9 0 -1.124402 7.878678 3.771721 3 9 0 3.833920 9.718405 3.960065 4 8 0 3.139078 5.677526 4.877588 5 1 0 3.376425 5.429724 3.957986 6 7 0 5.319175 7.406061 0.969677 7 7 0 4.495518 6.001706 2.519283 8 7 0 4.997237 7.113004 3.110258 9 7 0 2.016827 7.547593 8.471754 10 7 0 -0.447634 9.373942 15.437971 11 6 0 4.708910 6.227687 1.237377 12 6 0 5.478520 7.936209 2.169407 13 6 0 4.933965 7.260257 4.555049 14 6 0 3.530271 6.987460 5.059168 15 6 0 2.380722 8.044584 4.920315 16 6 0 1.044451 7.520387 4.566164 17 6 0 0.090674 8.348016 4.105413 18 6 0 0.283294 9.778574 4.194097 19 6 0 1.558780 10.217514 4.182679 20 6 0 2.589527 9.395963 4.384060 21 6 0 3.039308 7.615328 6.291254 22 6 0 2.290181 6.928055 7.363100 23 6 0 1.089540 5.482300 8.895300 24 6 0 1.332977 6.743734 9.357237 25 6 0 0.942546 7.293532 10.668603 26 6 0 0.246912 6.522309 11.606539 27 6 0 -0.112763 7.051942 12.832778 28 6 0 0.221332 8.374057 13.142960 29 6 0 0.915994 9.154758 12.215146 30 6 0 1.270543 8.614374 10.991011 31 6 0 -0.148900 8.927346 14.412708 32 1 0 4.414291 5.518360 0.477294 33 1 0 5.925159 8.892215 2.399028 34 1 0 0.837594 6.466761 4.694164 35 1 0 -0.579363 10.398773 4.431452 36 1 0 3.646305 8.420498 6.691195 37 1 0 0.579813 4.667500 9.386901 38 1 0 -0.019815 5.496000 11.383262 39 1 0 -0.651447 6.446403 13.552211 40 1 0 1.174759 10.179377 12.455831 41 1 0 1.808566 9.212732 10.266896 42 1 0 5.278475 8.256973 4.810778 43 1 0 5.595314 6.522934 5.016562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245429 0.000000 3 F 5.952151 5.291977 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127330 4.313014 0.981533 0.000000 6 N 7.596768 7.042336 4.061446 4.797126 4.075558 7 N 5.585307 6.055999 4.040720 2.739821 1.910339 8 N 5.634130 6.204696 2.977179 2.938844 2.485781 9 N 2.562885 5.662794 5.326311 4.204120 5.167976 10 N 9.352203 11.781138 12.255313 11.749454 12.726757 11 C 6.837217 6.570859 4.512621 4.002272 3.132726 12 C 6.900971 6.794799 3.014530 4.231889 3.728309 13 C 4.671558 6.140020 2.758006 2.414682 2.476543 14 C 3.356422 4.910984 2.959441 1.379104 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958884 16 C 3.617367 2.337399 3.602746 2.807237 3.190431 17 C 4.738720 1.344633 3.988857 4.125595 4.397081 18 C 5.668565 2.402002 3.558839 5.043933 5.341882 19 C 5.854851 3.583086 2.339856 4.857132 5.126134 20 C 5.130057 4.058372 1.353607 3.791088 4.065931 21 C 2.869507 4.873795 3.238640 2.400725 3.214755 22 C 1.743808 5.045896 4.663671 2.908990 3.875529 23 C 1.714979 6.074144 7.059232 4.514502 5.441477 24 C 2.543202 6.206834 6.650778 4.946317 5.920660 25 C 3.989234 7.223687 7.697048 6.400944 7.377664 26 C 4.705738 8.068743 9.030517 7.372725 8.335944 27 C 6.079597 9.154761 10.070321 8.703364 9.673053 28 C 6.767562 9.480323 9.959098 9.170654 10.148274 29 C 6.299400 8.779693 8.773730 8.418610 9.386707 30 C 4.984026 7.641672 7.564654 7.034944 8.002510 31 C 8.197106 10.736941 11.213669 10.596728 11.574216 32 H 7.352318 6.863051 5.486976 4.584113 3.633213 33 H 7.406521 7.253127 2.737282 4.923386 4.573318 34 H 3.017625 2.587245 4.482194 2.439952 2.839554 35 H 6.318157 2.661426 4.490231 6.026277 6.368978 36 H 3.733875 5.619300 3.029659 3.327212 4.060541 37 H 2.444696 6.689264 8.096382 5.282413 6.154278 38 H 4.431560 8.051883 9.369303 7.234318 8.165388 39 H 6.775511 9.896114 11.083040 9.497807 10.454977 40 H 7.123146 9.273248 8.914128 9.030779 9.980977 41 H 4.918499 7.250468 6.643333 6.581229 7.521414 42 H 5.267635 6.497659 2.224014 3.351869 3.512603 43 H 4.666451 6.967227 3.798649 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149581 0.000000 10 N 15.699050 14.237247 13.664954 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200967 14.602780 13 C 3.608953 2.433214 1.453653 4.892119 12.323443 14 C 4.483229 2.890403 2.442540 3.774918 11.368314 15 C 4.964853 3.796139 3.315163 3.604460 10.972140 16 C 5.587580 4.290218 4.232038 4.024908 11.129159 17 C 6.169063 5.236757 5.156544 4.838975 11.391627 18 C 6.433180 5.900217 5.522792 5.126476 11.274870 19 C 5.689308 5.400403 4.755109 5.072913 11.463809 20 C 4.802988 4.316384 3.554088 4.522577 11.463585 21 C 5.793166 4.353400 3.768893 2.409281 9.945547 22 C 7.090780 5.402240 5.044703 1.299100 8.870261 23 C 9.187283 7.247348 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251752 1.377650 6.860313 25 C 10.641274 8.983531 8.579143 2.458612 5.385868 26 C 11.817433 10.044894 9.751990 3.743085 4.826393 27 C 13.052376 11.344929 10.983771 4.878458 3.505831 28 C 13.233059 11.694410 11.182783 5.072180 2.591208 29 C 12.202725 10.805761 10.184511 4.219928 3.506298 30 C 10.875595 9.433804 8.845825 2.835774 4.827477 31 C 14.592095 13.098990 12.550695 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196471 33 H 2.149166 3.226977 2.128962 7.345820 14.520971 34 H 5.902428 4.280980 4.497669 4.102313 11.204146 35 H 7.465452 6.981763 6.606081 5.585111 11.054912 36 H 6.046763 4.896587 4.044461 2.566622 9.704405 37 H 10.040464 8.017295 8.055455 3.346257 7.734448 38 H 11.857314 9.960627 9.809593 4.102905 5.626911 39 H 13.960280 12.182548 11.890600 5.843231 3.488283 40 H 12.521949 11.278978 10.552427 4.848529 3.489133 41 H 10.100827 8.806582 8.111346 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954222 12.123250 43 H 4.151318 2.778062 2.083235 5.078765 12.379469 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611997 1.516216 0.000000 15 C 4.720764 4.144345 2.695856 1.567882 0.000000 16 C 5.116654 5.057501 3.898218 2.589665 1.478454 17 C 5.835197 5.739911 4.984261 3.819894 2.449583 18 C 6.398208 5.872312 5.301032 4.368240 2.816614 19 C 5.875103 4.962054 4.502877 3.884361 2.437482 20 C 4.942810 3.921970 3.175982 2.672388 1.468807 21 C 5.500436 4.800245 2.594264 1.467412 1.580339 22 C 6.623085 6.177081 3.871059 2.617146 2.687384 23 C 8.502895 8.397765 6.064528 4.789424 4.902341 24 C 8.808822 8.382865 6.024526 4.833311 4.740912 25 C 10.211246 9.655280 7.301238 6.185124 5.972875 26 C 11.292288 10.882477 8.499208 7.339270 7.181647 27 C 12.584961 12.072774 9.697095 8.585154 8.355230 28 C 12.903030 12.175739 9.859091 8.844174 8.507844 29 C 11.977702 11.100377 8.854958 7.920835 7.522796 30 C 10.613765 9.797330 7.528339 6.552860 6.197621 31 C 14.299504 13.511056 11.215531 10.236609 9.863254 32 H 1.080588 3.137168 4.464567 4.892169 5.500696 33 H 3.150937 1.079889 2.879962 4.054618 4.431524 34 H 5.195539 5.483783 4.174834 2.766742 2.218539 35 H 7.454254 6.919466 6.345261 5.377748 3.813567 36 H 5.973415 4.902868 2.750881 2.174988 2.208852 37 H 9.268137 9.315257 7.001986 5.728585 5.882036 38 H 11.217629 11.003701 8.618412 7.404170 7.350343 39 H 13.432661 13.014002 10.621116 9.482156 9.287510 40 H 12.408053 11.373859 9.223624 8.393294 7.924372 41 H 9.942570 8.981503 6.797460 5.919166 5.502531 42 H 4.148686 2.668285 1.085139 2.174759 2.907590 43 H 3.892958 3.180767 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083297 3.661888 2.647708 22 C 3.118582 4.179312 4.711225 4.633634 3.880059 23 C 4.785107 5.670369 6.419448 6.697106 6.157760 24 C 4.862182 5.630159 6.080304 6.236520 5.774576 25 C 6.107505 6.701723 6.966296 7.141192 6.828488 26 C 7.155356 7.721692 8.096227 8.395787 8.118494 27 C 8.360353 8.825424 9.067425 9.361576 9.174838 28 C 8.658390 9.038529 9.058624 9.245201 9.130771 29 C 7.822697 8.191444 8.070110 8.127923 8.011542 30 C 6.521241 6.991030 6.966209 7.000466 6.782507 31 C 10.017887 10.326343 10.263108 10.451516 10.406362 32 H 5.664167 6.313784 7.002085 6.630677 5.798999 33 H 5.513593 6.103206 5.986531 4.899296 3.914148 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397048 4.403375 3.725544 2.718673 37 H 5.620885 6.455972 7.292202 7.671046 7.171173 38 H 7.190524 7.817500 8.373555 8.754031 8.426578 39 H 9.207527 9.664827 9.977545 10.338980 10.161635 40 H 8.326707 8.617344 8.319351 8.282148 8.232181 41 H 5.995519 6.454669 6.286932 6.171683 5.937275 42 H 4.304573 5.236325 5.258079 4.251395 2.951241 43 H 4.680611 5.870449 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331665 7.342575 9.050861 9.478894 10.911784 33 H 5.010789 6.458561 8.787052 8.609343 9.786118 34 H 2.952532 3.073438 4.322289 4.697485 6.032287 35 H 4.929626 5.373521 6.847107 6.424928 7.131675 36 H 1.084757 2.125538 4.475280 3.907787 4.939650 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207023 7.351369 43 H 3.057995 4.073606 6.035688 6.087506 7.361226 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247795 13.643864 12.776487 11.402048 33 H 11.074169 12.194518 12.175148 11.023467 9.775726 34 H 6.937789 8.214782 8.683301 7.987279 6.667081 35 H 8.197047 9.055455 8.979474 8.023064 7.045143 36 H 6.270534 7.329569 7.304647 6.205462 4.916324 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631805 9.740125 9.747496 8.640713 7.374723 43 H 8.487238 9.693051 9.916889 8.980097 7.666277 31 32 33 34 35 31 C 0.000000 32 H 15.054556 0.000000 33 H 13.461944 4.166375 0.000000 34 H 10.073616 5.610189 6.085540 0.000000 35 H 10.098310 8.024362 6.979204 4.187780 0.000000 36 H 8.618714 6.901071 4.882458 3.961575 5.184234 37 H 6.628427 9.736954 9.759678 5.032451 7.664701 38 H 4.579120 11.772932 11.295728 6.813337 8.525136 39 H 2.673591 14.052630 13.176769 8.982352 9.940557 40 H 2.673766 13.255376 11.196534 8.610497 8.216796 41 H 4.593569 10.783065 8.885517 6.287963 6.415707 42 H 11.050017 5.198643 2.576484 4.789559 6.248637 43 H 11.272300 4.796763 3.545952 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514078 6.336645 4.950902 4.297927 0.000000 41 H 4.097628 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882139 10.717033 8.887236 43 H 3.194336 6.906355 8.550973 10.577579 9.394339 41 42 43 41 H 0.000000 42 H 6.536281 0.000000 43 H 7.010027 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201951 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3971699279 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals 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-108383.chk" B after Tr= 0.000041 -0.000024 0.000017 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000013 -0.000006 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 3.74D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2847 1855. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001062 0.000000239 -0.000000554 2 9 0.000000522 0.000001895 -0.000000499 3 9 0.000001414 -0.000000050 0.000000665 4 8 -0.000000451 0.000000031 -0.000000194 5 1 -0.000000378 0.000000052 -0.000000227 6 7 0.000000920 -0.000000214 0.000000555 7 7 -0.000000009 -0.000000204 0.000000050 8 7 0.000000399 -0.000000370 0.000000439 9 7 -0.000000069 -0.000000279 -0.000000128 10 7 -0.000000629 -0.000000553 -0.000000021 11 6 0.000000417 0.000000125 0.000000098 12 6 0.000000903 -0.000000411 0.000000441 13 6 0.000000231 -0.000000652 0.000000441 14 6 0.000000064 -0.000000277 0.000000125 15 6 0.000000311 0.000000291 0.000000215 16 6 0.000000396 0.000000907 -0.000000190 17 6 0.000001002 0.000001325 -0.000000186 18 6 0.000001214 0.000001246 0.000000126 19 6 0.000001443 0.000000880 0.000000327 20 6 0.000001160 0.000000137 0.000000469 21 6 0.000000004 -0.000000254 0.000000165 22 6 -0.000000262 -0.000000140 -0.000000159 23 6 -0.000001187 -0.000000011 -0.000000593 24 6 -0.000000771 -0.000000149 -0.000000227 25 6 -0.000000722 -0.000000207 -0.000000231 26 6 -0.000001194 -0.000000136 -0.000000445 27 6 -0.000001096 -0.000000127 -0.000000427 28 6 -0.000000686 -0.000000380 -0.000000117 29 6 -0.000000287 -0.000000551 0.000000162 30 6 -0.000000263 -0.000000352 0.000000071 31 6 -0.000000621 -0.000000563 -0.000000304 32 1 0.000000206 0.000000312 -0.000000011 33 1 0.000001241 -0.000000672 0.000000857 34 1 -0.000000096 0.000001049 -0.000000409 35 1 0.000001551 0.000001587 0.000000083 36 1 0.000000321 -0.000000527 0.000000367 37 1 -0.000001613 0.000000161 -0.000000801 38 1 -0.000001547 0.000000023 -0.000000748 39 1 -0.000001485 -0.000000132 -0.000000669 40 1 0.000000136 -0.000000661 0.000000309 41 1 0.000000083 -0.000000478 0.000000219 42 1 0.000000623 -0.000000866 0.000000627 43 1 -0.000000130 -0.000001050 0.000000328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000063 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -2.27D-11 DEPred=-3.74D-11 R= 6.08D-01 Trust test= 6.08D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-9.27067698D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00014335 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 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90189 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00001 0.00001 2.08078 A30 2.10294 -0.00000 0.00000 -0.00001 -0.00001 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00001 0.00001 2.14654 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09904 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00002 -0.00002 3.13997 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87105 0.00000 0.00000 -0.00001 -0.00001 -0.87106 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 0.00000 0.00000 -0.00001 -0.00001 2.25188 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09525 D25 -1.97484 0.00000 0.00000 -0.00001 -0.00001 -1.97486 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D29 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00001 0.00001 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00001 0.00001 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00001 -0.00001 -2.56372 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 0.00000 0.00000 -0.00001 -0.00001 -0.07509 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00001 0.00001 2.67370 D45 -2.36162 0.00000 0.00000 0.00001 0.00001 -2.36161 D46 0.21161 0.00000 0.00000 0.00001 0.00001 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 -0.00000 0.30298 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80589 D53 0.03128 -0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 -0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09143 -0.00000 0.00000 -0.00005 -0.00005 -0.09148 D76 3.02308 -0.00000 0.00000 -0.00006 -0.00006 3.02303 D77 1.24749 -0.00000 0.00000 -0.00005 -0.00005 1.24743 D78 -1.92119 -0.00000 0.00000 -0.00005 -0.00005 -1.92124 D79 -2.68799 0.00000 0.00000 -0.00005 -0.00005 -2.68805 D80 0.42652 -0.00000 0.00000 -0.00005 -0.00005 0.42646 D81 0.00536 0.00000 0.00000 0.00001 0.00001 0.00537 D82 -3.13557 0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 -0.00000 0.00000 0.00003 0.00003 3.14005 D84 -0.00091 0.00000 0.00000 0.00002 0.00002 -0.00090 D85 -3.14157 0.00000 0.00000 0.00026 0.00026 -3.14132 D86 0.00001 0.00000 0.00000 0.00026 0.00026 0.00026 D87 -0.00067 0.00000 0.00000 0.00027 0.00027 -0.00040 D88 3.14091 0.00000 0.00000 0.00027 0.00027 3.14118 D89 -3.14149 -0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00029 -0.00000 0.00000 0.00003 0.00003 0.00032 D91 0.00012 -0.00000 0.00000 0.00001 0.00001 0.00013 D92 -3.14129 0.00000 0.00000 0.00003 0.00003 -3.14126 D93 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D94 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D95 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00012 D96 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D97 -0.00024 0.00000 0.00000 -0.00001 -0.00001 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14150 D99 3.14117 -0.00000 0.00000 -0.00002 -0.00002 3.14115 D100 -0.00028 -0.00000 0.00000 -0.00001 -0.00001 -0.00030 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D104 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D105 0.00013 -0.00000 0.00000 0.00001 0.00001 0.00014 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000818 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-1.165438D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732266 5.276490 7.318702 2 9 0 -1.124377 7.878783 3.771619 3 9 0 3.833982 9.718397 3.960101 4 8 0 3.139023 5.677527 4.877581 5 1 0 3.376382 5.429721 3.957984 6 7 0 5.319223 7.406027 0.969714 7 7 0 4.495520 6.001678 2.519302 8 7 0 4.997249 7.112966 3.110289 9 7 0 2.016808 7.547587 8.471757 10 7 0 -0.447559 9.373908 15.438015 11 6 0 4.708935 6.227661 1.237400 12 6 0 5.478557 7.936169 2.169448 13 6 0 4.933954 7.260215 4.555080 14 6 0 3.530244 6.987452 5.059172 15 6 0 2.380721 8.044601 4.920299 16 6 0 1.044448 7.520437 4.566112 17 6 0 0.090701 8.348092 4.105343 18 6 0 0.283352 9.778645 4.194042 19 6 0 1.558848 10.217556 4.182659 20 6 0 2.589571 9.395979 4.384059 21 6 0 3.039271 7.615326 6.291251 22 6 0 2.290117 6.928064 7.363083 23 6 0 1.089410 5.482334 8.895254 24 6 0 1.332926 6.743740 9.357226 25 6 0 0.942535 7.293525 10.668610 26 6 0 0.247137 6.522218 11.606653 27 6 0 -0.112517 7.051844 12.832901 28 6 0 0.221368 8.374035 13.142988 29 6 0 0.915802 9.154816 12.215070 30 6 0 1.270330 8.614439 10.990927 31 6 0 -0.148842 8.927317 14.412745 32 1 0 4.414318 5.518342 0.477310 33 1 0 5.925208 8.892166 2.399080 34 1 0 0.837563 6.466815 4.694099 35 1 0 -0.579298 10.398862 4.431379 36 1 0 3.646275 8.420484 6.691204 37 1 0 0.579623 4.667556 9.386829 38 1 0 -0.019405 5.495843 11.383459 39 1 0 -0.651014 6.446239 13.552417 40 1 0 1.174407 10.179493 12.455683 41 1 0 1.808177 9.212860 10.266733 42 1 0 5.278486 8.256920 4.810819 43 1 0 5.595275 6.522871 5.016599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245392 0.000000 3 F 5.952138 5.291978 0.000000 4 O 2.845851 4.923948 4.201591 0.000000 5 H 3.744466 5.127326 4.313020 0.981533 0.000000 6 N 7.596765 7.042311 4.061454 4.797125 4.075558 7 N 5.585312 6.055994 4.040734 2.739824 1.910343 8 N 5.634136 6.204686 2.977186 2.938845 2.485781 9 N 2.562885 5.662865 5.326310 4.204115 5.167973 10 N 9.352204 11.781268 12.255316 11.749449 12.726753 11 C 6.837216 6.570845 4.512636 4.002273 3.132728 12 C 6.900971 6.794776 3.014532 4.231887 3.728307 13 C 4.671571 6.140017 2.758006 2.414681 2.476542 14 C 3.356425 4.910984 2.959439 1.379105 1.913847 15 C 3.719579 3.692245 2.415687 2.485937 2.958882 16 C 3.617339 2.337399 3.602746 2.807236 3.190428 17 C 4.738686 1.344633 3.988858 4.125595 4.397078 18 C 5.668532 2.402002 3.558839 5.043932 5.341881 19 C 5.854825 3.583087 2.339856 4.857132 5.126136 20 C 5.130038 4.058371 1.353607 3.791087 4.065933 21 C 2.869507 4.873799 3.238632 2.400723 3.214754 22 C 1.743808 5.045914 4.663664 2.908987 3.875527 23 C 1.714979 6.074164 7.059224 4.514500 5.441475 24 C 2.543202 6.206905 6.650776 4.946313 5.920657 25 C 3.989234 7.223790 7.697049 6.400939 7.377661 26 C 4.705738 8.069020 9.030547 7.372714 8.335938 27 C 6.079597 9.155027 10.070349 8.703354 9.673048 28 C 6.767563 9.480446 9.959101 9.170649 10.148270 29 C 6.299401 8.779662 8.773706 8.418610 9.386707 30 C 4.984027 7.641611 7.564625 7.034945 8.002510 31 C 8.197106 10.737069 11.213673 10.596723 11.574213 32 H 7.352315 6.863039 5.486993 4.584115 3.633216 33 H 7.406521 7.253100 2.737274 4.923383 4.573316 34 H 3.017600 2.587244 4.482195 2.439951 2.839548 35 H 6.318121 2.661426 4.490231 6.026276 6.368976 36 H 3.733883 5.619301 3.029643 3.327212 4.060541 37 H 2.444696 6.689259 8.096372 5.282413 6.154277 38 H 4.431560 8.052297 9.369355 7.234302 8.165380 39 H 6.775511 9.896478 11.083084 9.497793 10.454969 40 H 7.123147 9.273114 8.914082 9.030782 9.980977 41 H 4.918502 7.250251 6.643271 6.581237 7.521417 42 H 5.267648 6.497660 2.224012 3.351869 3.512603 43 H 4.666475 6.967224 3.798648 2.601366 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630653 6.149574 0.000000 10 N 15.699046 14.237243 13.664941 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431972 12 C 1.321287 2.197956 1.339590 7.200958 14.602767 13 C 3.608953 2.433214 1.453653 4.892104 12.323419 14 C 4.483226 2.890406 2.442539 3.774914 11.368310 15 C 4.964846 3.796142 3.315161 3.604484 10.972172 16 C 5.587564 4.290217 4.232031 4.024958 11.129227 17 C 6.169043 5.236756 5.156537 4.839036 11.391728 18 C 6.433164 5.900220 5.522788 5.126533 11.274971 19 C 5.689300 5.400410 4.755108 5.072951 11.463876 20 C 4.802985 4.316392 3.554089 4.522597 11.463620 21 C 5.793163 4.353403 3.768893 2.409279 9.945546 22 C 7.090776 5.402241 5.044701 1.299101 8.870261 23 C 9.187280 7.247349 7.169100 2.303191 7.766231 24 C 9.310185 7.570328 7.251745 1.377650 6.860313 25 C 10.641271 8.983529 8.579133 2.458613 5.385868 26 C 11.817430 10.044883 9.751961 3.743086 4.826393 27 C 13.052373 11.344918 10.983743 4.878459 3.505831 28 C 13.233056 11.694407 11.182771 5.072181 2.591208 29 C 12.202722 10.805766 10.184517 4.219929 3.506298 30 C 10.875592 9.433811 8.845834 2.835775 4.827476 31 C 14.592092 13.098986 12.550682 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589358 16.196479 33 H 2.149166 3.226977 2.128962 7.345808 14.520953 34 H 5.902409 4.280975 4.497660 4.102364 11.204216 35 H 7.465436 6.981764 6.606077 5.585176 11.055040 36 H 6.046762 4.896591 4.044463 2.566609 9.704390 37 H 10.040461 8.017298 8.055458 3.346257 7.734449 38 H 11.857312 9.960607 9.809549 4.102905 5.626911 39 H 13.960278 12.182532 11.890561 5.843231 3.488283 40 H 12.521944 11.278989 10.552444 4.848529 3.489132 41 H 10.100824 8.806599 8.111376 2.457356 5.644151 42 H 3.934434 3.309109 2.068702 4.954207 12.123223 43 H 4.151319 2.778056 2.083235 5.078738 12.379425 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611993 1.516216 0.000000 15 C 4.720762 4.144337 2.695857 1.567882 0.000000 16 C 5.116646 5.057485 3.898217 2.589665 1.478453 17 C 5.835187 5.739892 4.984259 3.819894 2.449582 18 C 6.398203 5.872296 5.301032 4.368240 2.816614 19 C 5.875105 4.962043 4.502877 3.884360 2.437483 20 C 4.942814 3.921962 3.175983 2.672386 1.468807 21 C 5.500436 4.800241 2.594266 1.467412 1.580339 22 C 6.623084 6.177076 3.871057 2.617146 2.687389 23 C 8.502894 8.397761 6.064528 4.789424 4.902343 24 C 8.808823 8.382857 6.024513 4.833309 4.740932 25 C 10.211247 9.655270 7.301219 6.185121 5.972903 26 C 11.292290 10.882456 8.499152 7.339261 7.181724 27 C 12.584964 12.072753 9.697041 8.585145 8.355302 28 C 12.903031 12.175727 9.859068 8.844171 8.507875 29 C 11.977702 11.100377 8.854971 7.920837 7.522782 30 C 10.613765 9.797332 7.528359 6.552863 6.197596 31 C 14.299505 13.511044 11.215507 10.236605 9.863285 32 H 1.080588 3.137168 4.464566 4.892170 5.500696 33 H 3.150937 1.079889 2.879963 4.054612 4.431512 34 H 5.195525 5.483766 4.174833 2.766744 2.218538 35 H 7.454249 6.919450 6.345262 5.377749 3.813568 36 H 5.973416 4.902866 2.750885 2.174988 2.208850 37 H 9.268136 9.315255 7.001992 5.728586 5.882030 38 H 11.217633 11.003671 8.618326 7.404156 7.350457 39 H 13.432665 13.013974 10.621041 9.482144 9.287607 40 H 12.408051 11.373866 9.223660 8.393299 7.924327 41 H 9.942568 8.981517 6.797520 5.919176 5.502453 42 H 4.148687 2.668286 1.085139 2.174760 2.907595 43 H 3.892955 3.180771 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639020 3.742887 4.083298 3.661887 2.647704 22 C 3.118596 4.179327 4.711235 4.633639 3.880059 23 C 4.785119 5.670383 6.419456 6.697108 6.157758 24 C 4.862227 5.630217 6.080355 6.236552 5.774593 25 C 6.107566 6.701806 6.966375 7.141244 6.828516 26 C 7.155513 7.721913 8.096446 8.395940 8.118581 27 C 8.360499 8.825634 9.067637 9.361724 9.174921 28 C 8.658457 9.038626 9.058719 9.245264 9.130804 29 C 7.822679 8.191414 8.070071 8.127888 8.011517 30 C 6.521204 6.990975 6.966142 7.000410 6.782470 31 C 10.017955 10.326442 10.263208 10.451582 10.406396 32 H 5.664161 6.313776 7.002083 6.630682 5.799005 33 H 5.513573 6.103181 5.986508 4.899277 3.914134 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307572 2.181938 1.088651 2.160185 3.324115 36 H 3.477874 4.397047 4.403371 3.725536 2.718664 37 H 5.620881 6.455965 7.292191 7.671035 7.171164 38 H 7.190757 7.817827 8.373875 8.754255 8.426709 39 H 9.207723 9.665112 9.977833 10.339182 10.161749 40 H 8.326631 8.617228 8.319217 8.282039 8.232113 41 H 5.995386 6.454477 6.286714 6.171510 5.937167 42 H 4.304576 5.236327 5.258082 4.251399 2.951245 43 H 4.680610 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615450 2.219639 1.365234 0.000000 25 C 4.864271 3.588321 2.539050 1.474583 0.000000 26 C 6.102819 4.727194 3.023651 2.507575 1.399434 27 C 7.283163 5.975523 4.406024 3.776843 2.419855 28 C 7.447316 6.306968 5.211398 4.269123 2.794661 29 C 6.478487 5.512617 4.953630 3.762254 2.420054 30 C 5.119993 4.128568 3.772885 2.484433 1.398625 31 C 8.822927 7.722905 6.621471 5.702798 4.228348 32 H 6.331667 7.342576 9.050862 9.478897 10.911790 33 H 5.010783 6.458554 8.787047 8.609332 9.786104 34 H 2.952539 3.073458 4.322307 4.697535 6.032351 35 H 4.929628 5.373534 6.847117 6.424989 7.131770 36 H 1.084757 2.125536 4.475279 3.907778 4.939636 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307004 4.852687 2.724118 2.737091 2.160555 39 H 8.228579 6.869517 5.064322 4.650178 3.402004 40 H 6.932019 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726089 4.039110 2.673877 2.143523 42 H 2.759965 4.148525 6.475284 6.207010 7.351348 43 H 3.057998 4.073603 6.035686 6.087483 7.361191 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926250 13.247811 13.643871 12.776486 11.402044 33 H 11.074139 12.194488 12.175131 11.023466 9.775728 34 H 6.937945 8.214926 8.683370 7.987271 6.667055 35 H 8.197312 9.055715 8.979594 8.023019 7.045066 36 H 6.270502 7.329538 7.304633 6.205467 4.916335 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143763 1.082518 42 H 8.631745 9.740067 9.747471 8.640727 7.374745 43 H 8.487131 9.692950 9.916848 8.980122 7.666316 31 32 33 34 35 31 C 0.000000 32 H 15.054564 0.000000 33 H 13.461927 4.166375 0.000000 34 H 10.073686 5.610177 6.085522 0.000000 35 H 10.098435 8.024359 6.979181 4.187781 0.000000 36 H 8.618700 6.901073 4.882453 3.961580 5.184232 37 H 6.628428 9.736953 9.759675 5.032454 7.664689 38 H 4.579120 11.772957 11.295686 6.813570 8.525520 39 H 2.673591 14.052652 13.176729 8.982544 9.940911 40 H 2.673766 13.255368 11.196543 8.610437 8.216633 41 H 4.593569 10.783053 8.885536 6.287854 6.415449 42 H 11.049991 5.198644 2.576485 4.789562 6.248642 43 H 11.272258 4.796758 3.545959 4.768960 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545739 0.000000 38 H 6.633852 2.243084 0.000000 39 H 8.333102 4.693645 2.450829 0.000000 40 H 6.514097 6.336646 4.950902 4.297927 0.000000 41 H 4.097666 4.789924 4.289913 4.949499 2.475388 42 H 2.495338 7.476812 8.882049 10.716953 8.887277 43 H 3.194344 6.906365 8.550809 10.577438 9.394409 41 42 43 41 H 0.000000 42 H 6.536349 0.000000 43 H 7.010139 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201933 0.0637635 0.0616367 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3961454086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000231 0.000162 -0.000110 Rot= 1.000000 -0.000003 0.000001 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1832. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1832. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2502 1383. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000926 0.000000030 -0.000000415 2 9 0.000000566 0.000001949 -0.000000498 3 9 0.000001379 -0.000000109 0.000000618 4 8 -0.000000401 0.000000202 -0.000000153 5 1 -0.000000372 -0.000000011 -0.000000307 6 7 0.000000851 -0.000000120 0.000000588 7 7 0.000000107 -0.000000147 0.000000074 8 7 0.000000307 -0.000000273 0.000000400 9 7 -0.000000490 -0.000000255 -0.000000220 10 7 -0.000000654 -0.000000583 -0.000000131 11 6 0.000000282 0.000000054 0.000000089 12 6 0.000001061 -0.000000507 0.000000514 13 6 0.000000396 -0.000000638 0.000000424 14 6 -0.000000234 -0.000000692 -0.000000042 15 6 0.000000679 0.000000695 0.000000257 16 6 0.000000419 0.000000813 -0.000000204 17 6 0.000000751 0.000001317 -0.000000133 18 6 0.000001332 0.000001270 0.000000063 19 6 0.000001582 0.000000770 0.000000358 20 6 0.000000943 0.000000246 0.000000425 21 6 0.000000112 -0.000000148 -0.000000063 22 6 -0.000000247 -0.000000046 0.000000090 23 6 -0.000001120 0.000000025 -0.000000497 24 6 -0.000000729 -0.000000159 -0.000000249 25 6 -0.000000721 -0.000000262 -0.000000267 26 6 -0.000001172 -0.000000121 -0.000000501 27 6 -0.000001211 -0.000000320 -0.000000573 28 6 -0.000000671 -0.000000382 -0.000000208 29 6 -0.000000141 -0.000000507 -0.000000003 30 6 -0.000000198 -0.000000365 0.000000077 31 6 -0.000000709 -0.000000394 0.000000053 32 1 0.000000178 0.000000317 -0.000000034 33 1 0.000001224 -0.000000671 0.000000842 34 1 -0.000000121 0.000000988 -0.000000382 35 1 0.000001506 0.000001568 0.000000150 36 1 0.000000451 -0.000000642 0.000000466 37 1 -0.000001602 0.000000168 -0.000000817 38 1 -0.000001591 0.000000068 -0.000000734 39 1 -0.000001571 -0.000000125 -0.000000661 40 1 0.000000172 -0.000000624 0.000000348 41 1 0.000000130 -0.000000516 0.000000293 42 1 0.000000575 -0.000000866 0.000000589 43 1 -0.000000123 -0.000000998 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001949 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 0.000000255 RMS 0.000000063 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= 7.64D-11 DEPred=-1.17D-10 R=-6.56D-01 Trust test=-6.56D-01 RLast= 5.51D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.02901501D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51699 0.48301 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90189 0.00000 0.00000 -0.00000 0.00000 1.90189 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12707 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03179 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08078 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14654 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94074 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13997 -0.00000 0.00001 -0.00000 0.00001 3.13998 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87106 0.00000 0.00000 0.00000 0.00001 -0.87105 D21 -3.02769 0.00000 0.00001 0.00000 0.00001 -3.02769 D22 1.18539 0.00000 0.00001 0.00000 0.00001 1.18539 D23 2.25188 0.00000 0.00001 0.00000 0.00001 2.25189 D24 0.09525 0.00000 0.00001 0.00000 0.00001 0.09526 D25 -1.97486 0.00000 0.00001 0.00000 0.00001 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 0.00000 -0.00000 -3.12541 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00160 D29 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56372 0.00000 0.00000 0.00000 0.00001 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00001 2.45040 D42 -0.07509 0.00000 0.00000 0.00000 0.00001 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00000 0.10047 D44 2.67370 -0.00000 -0.00000 -0.00000 -0.00000 2.67370 D45 -2.36161 -0.00000 -0.00000 -0.00000 -0.00001 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30298 0.00000 0.00000 0.00000 0.00001 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00001 -0.00000 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 -0.00000 1.19204 D58 -2.07981 0.00000 0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69570 D73 2.76664 -0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09148 0.00000 0.00003 0.00001 0.00004 -0.09145 D76 3.02303 0.00000 0.00003 0.00001 0.00004 3.02306 D77 1.24743 0.00000 0.00003 0.00001 0.00004 1.24747 D78 -1.92124 0.00000 0.00003 0.00001 0.00004 -1.92121 D79 -2.68805 0.00000 0.00003 0.00001 0.00004 -2.68801 D80 0.42646 0.00000 0.00003 0.00001 0.00004 0.42650 D81 0.00537 -0.00000 -0.00000 -0.00000 -0.00000 0.00537 D82 -3.13558 -0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14005 0.00000 -0.00001 0.00000 -0.00001 3.14004 D84 -0.00090 -0.00000 -0.00001 0.00000 -0.00001 -0.00091 D85 -3.14132 -0.00000 -0.00012 0.00000 -0.00012 -3.14144 D86 0.00026 -0.00000 -0.00012 0.00000 -0.00012 0.00014 D87 -0.00040 -0.00000 -0.00013 0.00000 -0.00013 -0.00052 D88 3.14118 -0.00000 -0.00013 0.00000 -0.00013 3.14106 D89 -3.14148 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D90 0.00032 0.00000 -0.00001 0.00000 -0.00001 0.00030 D91 0.00013 0.00000 -0.00001 0.00000 -0.00001 0.00012 D92 -3.14126 -0.00000 -0.00001 0.00000 -0.00001 -3.14128 D93 -3.14146 -0.00000 0.00001 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00012 -0.00000 0.00001 -0.00000 0.00001 0.00013 D96 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14150 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14115 0.00000 0.00001 -0.00000 0.00001 3.14116 D100 -0.00030 0.00000 0.00001 -0.00000 0.00001 -0.00029 D101 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00001 -0.00000 0.00001 3.14156 D104 0.00018 -0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00014 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-8.617729D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732358 5.276463 7.318735 2 9 0 -1.124388 7.878741 3.771684 3 9 0 3.833958 9.718399 3.960088 4 8 0 3.139047 5.677525 4.877581 5 1 0 3.376397 5.429723 3.957980 6 7 0 5.319193 7.406045 0.969691 7 7 0 4.495509 6.001694 2.519286 8 7 0 4.997239 7.112983 3.110269 9 7 0 2.016822 7.547587 8.471756 10 7 0 -0.447617 9.373932 15.437983 11 6 0 4.708911 6.227678 1.237382 12 6 0 5.478537 7.936187 2.169424 13 6 0 4.933960 7.260230 4.555060 14 6 0 3.530259 6.987452 5.059169 15 6 0 2.380725 8.044594 4.920313 16 6 0 1.044451 7.520417 4.566148 17 6 0 0.090691 8.348061 4.105388 18 6 0 0.283331 9.778616 4.194077 19 6 0 1.558823 10.217539 4.182675 20 6 0 2.589556 9.395971 4.384065 21 6 0 3.039297 7.615322 6.291254 22 6 0 2.290157 6.928055 7.363094 23 6 0 1.089486 5.482311 8.895281 24 6 0 1.332957 6.743734 9.357233 25 6 0 0.942542 7.293526 10.668606 26 6 0 0.247036 6.522258 11.606600 27 6 0 -0.112635 7.051890 12.832841 28 6 0 0.221340 8.374049 13.142968 29 6 0 0.915880 9.154793 12.215098 30 6 0 1.270423 8.614410 10.990962 31 6 0 -0.148886 8.927336 14.412718 32 1 0 4.414288 5.518358 0.477294 33 1 0 5.925188 8.892185 2.399052 34 1 0 0.837577 6.466794 4.694144 35 1 0 -0.579321 10.398827 4.431424 36 1 0 3.646302 8.420483 6.691202 37 1 0 0.579729 4.667522 9.386869 38 1 0 -0.019587 5.495912 11.383371 39 1 0 -0.651218 6.446315 13.552319 40 1 0 1.174553 10.179445 12.455742 41 1 0 1.808351 9.212802 10.266804 42 1 0 5.278485 8.256938 4.810796 43 1 0 5.595294 6.522893 5.016572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245420 0.000000 3 F 5.952145 5.291979 0.000000 4 O 2.845850 4.923946 4.201589 0.000000 5 H 3.744467 5.127326 4.313016 0.981533 0.000000 6 N 7.596767 7.042325 4.061450 4.797126 4.075559 7 N 5.585309 6.055993 4.040724 2.739823 1.910341 8 N 5.634132 6.204690 2.977181 2.938845 2.485781 9 N 2.562885 5.662821 5.326308 4.204119 5.167975 10 N 9.352204 11.781177 12.255309 11.749453 12.726756 11 C 6.837217 6.570850 4.512627 4.002273 3.132727 12 C 6.900971 6.794789 3.014531 4.231889 3.728309 13 C 4.671562 6.140018 2.758005 2.414681 2.476542 14 C 3.356423 4.910983 2.959439 1.379104 1.913847 15 C 3.719591 3.692246 2.415687 2.485939 2.958884 16 C 3.617359 2.337399 3.602747 2.807236 3.190430 17 C 4.738712 1.344633 3.988858 4.125594 4.397078 18 C 5.668558 2.402002 3.558839 5.043931 5.341880 19 C 5.854846 3.583087 2.339856 4.857132 5.126134 20 C 5.130052 4.058372 1.353608 3.791087 4.065931 21 C 2.869507 4.873797 3.238635 2.400725 3.214755 22 C 1.743808 5.045905 4.663667 2.908989 3.875529 23 C 1.714979 6.074156 7.059228 4.514502 5.441477 24 C 2.543202 6.206863 6.650776 4.946316 5.920659 25 C 3.989234 7.223726 7.697046 6.400943 7.377664 26 C 4.705739 8.068877 9.030531 7.372720 8.335942 27 C 6.079597 9.154884 10.070333 8.703360 9.673052 28 C 6.767562 9.480363 9.959096 9.170653 10.148273 29 C 6.299401 8.779650 8.773713 8.418612 9.386708 30 C 4.984027 7.641617 7.564634 7.034946 8.002511 31 C 8.197106 10.736981 11.213666 10.596727 11.574216 32 H 7.352318 6.863042 5.486982 4.584114 3.633215 33 H 7.406521 7.253117 2.737280 4.923386 4.573318 34 H 3.017615 2.587245 4.482195 2.439951 2.839554 35 H 6.318152 2.661426 4.490231 6.026276 6.368975 36 H 3.733878 5.619302 3.029651 3.327212 4.060541 37 H 2.444696 6.689264 8.096377 5.282414 6.154278 38 H 4.431560 8.052095 9.369329 7.234311 8.165385 39 H 6.775511 9.896290 11.083061 9.497801 10.454974 40 H 7.123146 9.273146 8.914098 9.030783 9.980978 41 H 4.918501 7.250328 6.643296 6.581235 7.521417 42 H 5.267638 6.497660 2.224012 3.351869 3.512603 43 H 4.666457 6.967224 3.798647 2.601368 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149578 0.000000 10 N 15.699049 14.237247 13.664950 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431972 12 C 1.321287 2.197956 1.339590 7.200964 14.602776 13 C 3.608953 2.433214 1.453653 4.892114 12.323437 14 C 4.483229 2.890404 2.442540 3.774916 11.368313 15 C 4.964851 3.796140 3.315163 3.604468 10.972148 16 C 5.587576 4.290217 4.232035 4.024925 11.129177 17 C 6.169054 5.236753 5.156539 4.838999 11.391658 18 C 6.433169 5.900213 5.522787 5.126502 11.274904 19 C 5.689301 5.400401 4.755105 5.072931 11.463831 20 C 4.802986 4.316385 3.554087 4.522585 11.463595 21 C 5.793165 4.353400 3.768893 2.409280 9.945547 22 C 7.090779 5.402240 5.044702 1.299100 8.870261 23 C 9.187282 7.247349 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251749 1.377650 6.860313 25 C 10.641273 8.983531 8.579139 2.458612 5.385868 26 C 11.817432 10.044889 9.751976 3.743086 4.826393 27 C 13.052375 11.344924 10.983758 4.878459 3.505831 28 C 13.233058 11.694409 11.182779 5.072181 2.591208 29 C 12.202724 10.805765 10.184518 4.219928 3.506298 30 C 10.875594 9.433809 8.845833 2.835775 4.827477 31 C 14.592094 13.098989 12.550691 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589356 16.196474 33 H 2.149166 3.226977 2.128962 7.345816 14.520965 34 H 5.902426 4.280980 4.497667 4.102327 11.204162 35 H 7.465440 6.981758 6.606076 5.585142 11.054958 36 H 6.046762 4.896588 4.044461 2.566618 9.704402 37 H 10.040464 8.017296 8.055457 3.346257 7.734449 38 H 11.857314 9.960617 9.809570 4.102905 5.626911 39 H 13.960280 12.182541 11.890581 5.843231 3.488283 40 H 12.521947 11.278985 10.552440 4.848529 3.489133 41 H 10.100826 8.806592 8.111365 2.457356 5.644151 42 H 3.934434 3.309108 2.068701 4.954216 12.123242 43 H 4.151318 2.778059 2.083235 5.078755 12.379458 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611996 1.516216 0.000000 15 C 4.720764 4.144343 2.695857 1.567883 0.000000 16 C 5.116651 5.057496 3.898218 2.589664 1.478453 17 C 5.835190 5.739903 4.984259 3.819893 2.449582 18 C 6.398200 5.872303 5.301031 4.368240 2.816614 19 C 5.875099 4.962047 4.502877 3.884361 2.437483 20 C 4.942809 3.921966 3.175982 2.672387 1.468807 21 C 5.500436 4.800243 2.594265 1.467412 1.580339 22 C 6.623085 6.177080 3.871058 2.617146 2.687386 23 C 8.502895 8.397764 6.064527 4.789423 4.902342 24 C 8.808823 8.382862 6.024521 4.833310 4.740919 25 C 10.211247 9.655277 7.301231 6.185123 5.972885 26 C 11.292289 10.882468 8.499181 7.339265 7.181683 27 C 12.584963 12.072765 9.697070 8.585150 8.355262 28 C 12.903030 12.175735 9.859084 8.844173 8.507852 29 C 11.977702 11.100379 8.854971 7.920837 7.522779 30 C 10.613765 9.797333 7.528355 6.552863 6.197599 31 C 14.299505 13.511052 11.215524 10.236608 9.863261 32 H 1.080588 3.137168 4.464566 4.892170 5.500696 33 H 3.150937 1.079888 2.879962 4.054617 4.431522 34 H 5.195537 5.483780 4.174834 2.766743 2.218538 35 H 7.454246 6.919457 6.345261 5.377749 3.813568 36 H 5.973414 4.902867 2.750882 2.174988 2.208851 37 H 9.268137 9.315257 7.001988 5.728585 5.882034 38 H 11.217632 11.003687 8.618368 7.404162 7.350401 39 H 13.432664 13.013989 10.621079 9.482150 9.287556 40 H 12.408052 11.373866 9.223650 8.393298 7.924338 41 H 9.942568 8.981513 6.797498 5.919173 5.502480 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892956 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639017 3.742886 4.083300 3.661891 2.647707 22 C 3.118587 4.179320 4.711233 4.633640 3.880060 23 C 4.785112 5.670378 6.419458 6.697113 6.157761 24 C 4.862198 5.630184 6.080330 6.236537 5.774583 25 C 6.107525 6.701755 6.966330 7.141216 6.828499 26 C 7.155429 7.721799 8.096338 8.395866 8.118537 27 C 8.360418 8.825522 9.067528 9.361649 9.174877 28 C 8.658409 9.038562 9.058659 9.245225 9.130781 29 C 7.822669 8.191407 8.070071 8.127892 8.011519 30 C 6.521205 6.990982 6.966159 7.000426 6.782480 31 C 10.017905 10.326374 10.263143 10.451540 10.406372 32 H 5.664165 6.313777 7.002077 6.630673 5.798999 33 H 5.513587 6.103196 5.986520 4.899287 3.914143 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397049 4.403377 3.725545 2.718671 37 H 5.620883 6.455972 7.292203 7.671046 7.171170 38 H 7.190641 7.817669 8.373724 8.754151 8.426647 39 H 9.207620 9.664966 9.977690 10.339083 10.161691 40 H 8.326647 8.617257 8.319257 8.282074 8.232134 41 H 5.995430 6.454547 6.286799 6.171579 5.937209 42 H 4.304575 5.236326 5.258081 4.251397 2.951244 43 H 4.680610 5.870447 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588321 2.539050 1.474583 0.000000 26 C 6.102820 4.727194 3.023651 2.507575 1.399434 27 C 7.283164 5.975523 4.406024 3.776843 2.419855 28 C 7.447317 6.306968 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762254 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621471 5.702798 4.228348 32 H 6.331666 7.342576 9.050863 9.478896 10.911787 33 H 5.010787 6.458558 8.787050 8.609339 9.786113 34 H 2.952533 3.073442 4.322293 4.697499 6.032305 35 H 4.929631 5.373532 6.847121 6.424960 7.131718 36 H 1.084757 2.125537 4.475279 3.907784 4.939646 37 H 4.931716 3.482993 1.079533 2.208820 2.944551 38 H 6.307005 4.852687 2.724118 2.737091 2.160555 39 H 8.228580 6.869517 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673877 2.143523 42 H 2.759963 4.148525 6.475283 6.207018 7.351361 43 H 3.057996 4.073605 6.035686 6.087497 7.361214 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926243 13.247803 13.643866 12.776485 11.402045 33 H 11.074155 12.194505 12.175142 11.023470 9.775730 34 H 6.937858 8.214842 8.683317 7.987254 6.667048 35 H 8.197183 9.055584 8.979521 8.023019 7.045086 36 H 6.270519 7.329555 7.304643 6.205469 4.916334 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631776 9.740098 9.747488 8.640727 7.374740 43 H 8.487187 9.693005 9.916878 8.980122 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054559 0.000000 33 H 13.461939 4.166375 0.000000 34 H 10.073632 5.610189 6.085537 0.000000 35 H 10.098356 8.024353 6.979193 4.187780 0.000000 36 H 8.618711 6.901071 4.882456 3.961575 5.184238 37 H 6.628428 9.736955 9.759677 5.032448 7.664704 38 H 4.579120 11.772946 11.295707 6.813449 8.525341 39 H 2.673591 14.052641 13.176751 8.982438 9.940737 40 H 2.673766 13.255369 11.196543 8.610443 8.216683 41 H 4.593569 10.783057 8.885531 6.287885 6.415551 42 H 11.050009 5.198644 2.576485 4.789561 6.248640 43 H 11.272290 4.796761 3.545954 4.768960 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633876 2.243084 0.000000 39 H 8.333123 4.693645 2.450829 0.000000 40 H 6.514093 6.336646 4.950902 4.297927 0.000000 41 H 4.097653 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476808 8.882093 10.716994 8.887265 43 H 3.194339 6.906358 8.550889 10.577511 9.394390 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010098 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201946 0.0637636 0.0616368 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3968158774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000118 -0.000080 0.000054 Rot= 1.000000 0.000002 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2844 2665. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000967 0.000000057 -0.000000494 2 9 0.000000652 0.000001938 -0.000000443 3 9 0.000001333 -0.000000130 0.000000663 4 8 -0.000000473 0.000000004 -0.000000163 5 1 -0.000000395 0.000000066 -0.000000242 6 7 0.000000847 -0.000000162 0.000000472 7 7 0.000000103 -0.000000071 0.000000075 8 7 0.000000380 -0.000000404 0.000000345 9 7 -0.000000306 -0.000000253 -0.000000017 10 7 -0.000000676 -0.000000551 -0.000000075 11 6 0.000000316 0.000000039 0.000000122 12 6 0.000000944 -0.000000474 0.000000666 13 6 0.000000310 -0.000000679 0.000000369 14 6 0.000000088 -0.000000297 0.000000033 15 6 0.000000571 0.000000361 0.000000198 16 6 0.000000344 0.000000845 -0.000000223 17 6 0.000000667 0.000001459 -0.000000229 18 6 0.000001331 0.000001242 0.000000144 19 6 0.000001509 0.000000667 0.000000411 20 6 0.000001091 0.000000432 0.000000361 21 6 0.000000085 -0.000000249 0.000000143 22 6 -0.000000357 -0.000000081 -0.000000080 23 6 -0.000001170 0.000000070 -0.000000526 24 6 -0.000000736 -0.000000127 -0.000000344 25 6 -0.000000708 -0.000000243 -0.000000263 26 6 -0.000001209 -0.000000111 -0.000000496 27 6 -0.000001183 -0.000000207 -0.000000508 28 6 -0.000000691 -0.000000382 -0.000000153 29 6 -0.000000214 -0.000000528 0.000000089 30 6 -0.000000200 -0.000000386 0.000000078 31 6 -0.000000633 -0.000000493 -0.000000141 32 1 0.000000185 0.000000312 -0.000000045 33 1 0.000001250 -0.000000651 0.000000835 34 1 -0.000000111 0.000000919 -0.000000407 35 1 0.000001541 0.000001574 0.000000106 36 1 0.000000388 -0.000000565 0.000000389 37 1 -0.000001562 0.000000168 -0.000000813 38 1 -0.000001556 0.000000034 -0.000000743 39 1 -0.000001534 -0.000000125 -0.000000669 40 1 0.000000159 -0.000000643 0.000000330 41 1 0.000000123 -0.000000499 0.000000263 42 1 0.000000600 -0.000000860 0.000000624 43 1 -0.000000134 -0.000001013 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000136 RMS 0.000000036 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= -5.68D-11 DEPred=-8.62D-11 R= 6.60D-01 Trust test= 6.60D-01 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-3.08577412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178895D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90189 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00001 0.00001 3.13998 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87105 D21 -3.02769 0.00000 0.00000 0.00001 0.00001 -3.02768 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 -0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00001 0.00001 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67370 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 -0.00000 2.32128 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03127 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 0.00000 0.00000 1.19204 D58 -2.07981 0.00000 0.00000 0.00000 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09145 0.00000 0.00000 0.00003 0.00003 -0.09142 D76 3.02306 0.00000 0.00000 0.00003 0.00003 3.02309 D77 1.24747 0.00000 0.00000 0.00003 0.00003 1.24750 D78 -1.92121 0.00000 0.00000 0.00003 0.00003 -1.92118 D79 -2.68801 0.00000 0.00000 0.00003 0.00003 -2.68798 D80 0.42650 0.00000 0.00000 0.00003 0.00003 0.42653 D81 0.00537 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14004 0.00000 0.00000 -0.00001 -0.00001 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00091 D85 -3.14144 -0.00000 0.00000 -0.00009 -0.00009 -3.14152 D86 0.00014 -0.00000 0.00000 -0.00008 -0.00008 0.00006 D87 -0.00052 -0.00000 0.00000 -0.00009 -0.00009 -0.00061 D88 3.14106 0.00000 0.00000 -0.00009 -0.00009 3.14097 D89 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00030 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14116 0.00000 0.00000 0.00001 0.00001 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.845191D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732432 5.276440 7.318761 2 9 0 -1.124399 7.878717 3.771750 3 9 0 3.833942 9.718398 3.960074 4 8 0 3.139067 5.677522 4.877580 5 1 0 3.376407 5.429723 3.957975 6 7 0 5.319166 7.406059 0.969669 7 7 0 4.495496 6.001705 2.519270 8 7 0 4.997231 7.112993 3.110250 9 7 0 2.016838 7.547584 8.471756 10 7 0 -0.447678 9.373955 15.437948 11 6 0 4.708886 6.227691 1.237364 12 6 0 5.478522 7.936198 2.169401 13 6 0 4.933967 7.260238 4.555042 14 6 0 3.530272 6.987451 5.059166 15 6 0 2.380733 8.044587 4.920325 16 6 0 1.044455 7.520404 4.566179 17 6 0 0.090684 8.348043 4.105435 18 6 0 0.283318 9.778599 4.194122 19 6 0 1.558808 10.217527 4.182699 20 6 0 2.589548 9.395966 4.384073 21 6 0 3.039322 7.615317 6.291258 22 6 0 2.290193 6.928046 7.363103 23 6 0 1.089548 5.482293 8.895301 24 6 0 1.332985 6.743727 9.357238 25 6 0 0.942549 7.293527 10.668602 26 6 0 0.246966 6.522286 11.606562 27 6 0 -0.112721 7.051924 12.832795 28 6 0 0.221313 8.374061 13.142949 29 6 0 0.915927 9.154779 12.215112 30 6 0 1.270487 8.614390 10.990983 31 6 0 -0.148932 8.927355 14.412691 32 1 0 4.414256 5.518372 0.477278 33 1 0 5.925174 8.892197 2.399027 34 1 0 0.837588 6.466780 4.694180 35 1 0 -0.579332 10.398805 4.431484 36 1 0 3.646329 8.420479 6.691200 37 1 0 0.579813 4.667496 9.386899 38 1 0 -0.019710 5.495959 11.383308 39 1 0 -0.651365 6.446371 13.552246 40 1 0 1.174644 10.179415 12.455776 41 1 0 1.808471 9.212762 10.266850 42 1 0 5.278488 8.256948 4.810775 43 1 0 5.595311 6.522905 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845849 4.923947 4.201589 0.000000 5 H 3.744467 5.127329 4.313013 0.981533 0.000000 6 N 7.596770 7.042343 4.061444 4.797128 4.075560 7 N 5.585306 6.055996 4.040715 2.739821 1.910339 8 N 5.634129 6.204697 2.977176 2.938845 2.485781 9 N 2.562885 5.662780 5.326310 4.204121 5.167977 10 N 9.352203 11.781081 12.255305 11.749457 12.726758 11 C 6.837218 6.570861 4.512617 4.002273 3.132727 12 C 6.900971 6.794805 3.014529 4.231890 3.728310 13 C 4.671555 6.140020 2.758005 2.414682 2.476543 14 C 3.356421 4.910983 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485940 2.958885 16 C 3.617374 2.337399 3.602746 2.807237 3.190432 17 C 4.738729 1.344633 3.988858 4.125594 4.397080 18 C 5.668575 2.402002 3.558839 5.043932 5.341881 19 C 5.854859 3.583086 2.339856 4.857131 5.126133 20 C 5.130062 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873794 3.238640 2.400726 3.214756 22 C 1.743808 5.045892 4.663672 2.908991 3.875530 23 C 1.714979 6.074141 7.059232 4.514502 5.441478 24 C 2.543202 6.206821 6.650777 4.946319 5.920661 25 C 3.989234 7.223662 7.697045 6.400946 7.377666 26 C 4.705739 8.068756 9.030521 7.372725 8.335945 27 C 6.079597 9.154759 10.070323 8.703364 9.673054 28 C 6.767562 9.480278 9.959092 9.170657 10.148275 29 C 6.299400 8.779614 8.773718 8.418613 9.386710 30 C 4.984026 7.641598 7.564642 7.034947 8.002512 31 C 8.197106 10.736889 11.213662 10.596730 11.574218 32 H 7.352320 6.863051 5.486971 4.584113 3.633214 33 H 7.406522 7.253136 2.737285 4.923388 4.573320 34 H 3.017629 2.587245 4.482195 2.439952 2.839557 35 H 6.318168 2.661426 4.490231 6.026276 6.368977 36 H 3.733874 5.619300 3.029660 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282414 6.154279 38 H 4.431561 8.051937 9.369313 7.234317 8.165388 39 H 6.775511 9.896134 11.083045 9.497807 10.454977 40 H 7.123146 9.273139 8.914109 9.030784 9.980979 41 H 4.918500 7.250361 6.643314 6.581234 7.521417 42 H 5.267631 6.497660 2.224014 3.351869 3.512603 43 H 4.666444 6.967226 3.798648 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149582 0.000000 10 N 15.699051 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200969 14.602785 13 C 3.608953 2.433214 1.453653 4.892122 12.323455 14 C 4.483231 2.890402 2.442540 3.774918 11.368316 15 C 4.964856 3.796137 3.315163 3.604455 10.972125 16 C 5.587586 4.290217 4.232038 4.024897 11.129127 17 C 6.169067 5.236754 5.156544 4.838963 11.391584 18 C 6.433180 5.900212 5.522790 5.126468 11.274827 19 C 5.689307 5.400397 4.755106 5.072909 11.463780 20 C 4.802988 4.316379 3.554085 4.522573 11.463568 21 C 5.793167 4.353398 3.768892 2.409281 9.945548 22 C 7.090781 5.402239 5.044703 1.299100 8.870261 23 C 9.187284 7.247348 7.169100 2.303191 7.766230 24 C 9.310190 7.570329 7.251753 1.377650 6.860313 25 C 10.641276 8.983532 8.579145 2.458612 5.385868 26 C 11.817434 10.044893 9.751988 3.743086 4.826393 27 C 13.052378 11.344929 10.983771 4.878459 3.505831 28 C 13.233060 11.694412 11.182788 5.072181 2.591208 29 C 12.202726 10.805764 10.184520 4.219928 3.506298 30 C 10.875597 9.433808 8.845833 2.835775 4.827477 31 C 14.592096 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196468 33 H 2.149166 3.226977 2.128962 7.345823 14.520978 34 H 5.902437 4.280983 4.497672 4.102298 11.204113 35 H 7.465452 6.981757 6.606079 5.585102 11.054859 36 H 6.046763 4.896586 4.044460 2.566625 9.704412 37 H 10.040466 8.017295 8.055456 3.346257 7.734448 38 H 11.857316 9.960624 9.809587 4.102905 5.626910 39 H 13.960282 12.182547 11.890597 5.843231 3.488282 40 H 12.521949 11.278983 10.552439 4.848529 3.489133 41 H 10.100828 8.806588 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123262 43 H 4.151317 2.778063 2.083235 5.078771 12.379492 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611999 1.516216 0.000000 15 C 4.720764 4.144349 2.695856 1.567883 0.000000 16 C 5.116656 5.057506 3.898218 2.589664 1.478453 17 C 5.835196 5.739916 4.984261 3.819893 2.449582 18 C 6.398204 5.872314 5.301032 4.368240 2.816614 19 C 5.875098 4.962054 4.502876 3.884361 2.437483 20 C 4.942806 3.921971 3.175982 2.672388 1.468807 21 C 5.500436 4.800246 2.594264 1.467412 1.580338 22 C 6.623085 6.177083 3.871059 2.617146 2.687383 23 C 8.502896 8.397766 6.064528 4.789423 4.902341 24 C 8.808823 8.382867 6.024528 4.833312 4.740908 25 C 10.211247 9.655283 7.301242 6.185125 5.972868 26 C 11.292289 10.882477 8.499205 7.339269 7.181652 27 C 12.584962 12.072775 9.697094 8.585154 8.355230 28 C 12.903030 12.175743 9.859100 8.844176 8.507831 29 C 11.977702 11.100384 8.854976 7.920839 7.522772 30 C 10.613765 9.797336 7.528356 6.552863 6.197597 31 C 14.299504 13.511061 11.215542 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892169 5.500695 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195545 5.483790 4.174835 2.766742 2.218538 35 H 7.454250 6.919468 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750880 2.174988 2.208851 37 H 9.268138 9.315258 7.001986 5.728584 5.882035 38 H 11.217630 11.003699 8.618399 7.404167 7.350359 39 H 13.432662 13.014001 10.621110 9.482155 9.287516 40 H 12.408052 11.373868 9.223648 8.393299 7.924339 41 H 9.942569 8.981512 6.797486 5.919171 5.502495 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892957 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083298 3.661891 2.647709 22 C 3.118579 4.179310 4.711225 4.633636 3.880060 23 C 4.785105 5.670368 6.419450 6.697110 6.157761 24 C 4.862173 5.630150 6.080298 6.236517 5.774574 25 C 6.107489 6.701704 6.966280 7.141183 6.828482 26 C 7.155362 7.721704 8.096243 8.395801 8.118502 27 C 8.360351 8.825424 9.067429 9.361582 9.174840 28 C 8.658364 9.038495 9.058591 9.245180 9.130758 29 C 7.822651 8.191380 8.070045 8.127878 8.011514 30 C 6.521196 6.990969 6.966147 7.000422 6.782481 31 C 10.017857 10.326303 10.263070 10.451491 10.406346 32 H 5.664168 6.313782 7.002079 6.630670 5.798994 33 H 5.513599 6.103213 5.986536 4.899300 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403377 3.725547 2.718675 37 H 5.620882 6.455969 7.292203 7.671048 7.171174 38 H 7.190554 7.817545 8.373603 8.754068 8.426599 39 H 9.207537 9.664845 9.977568 10.338999 10.161645 40 H 8.326645 8.617255 8.319257 8.282079 8.232140 41 H 5.995452 6.454577 6.286835 6.171611 5.937231 42 H 4.304574 5.236326 5.258079 4.251396 2.951242 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342576 9.050862 9.478894 10.911783 33 H 5.010791 6.458562 8.787053 8.609345 9.786121 34 H 2.952529 3.073431 4.322282 4.697471 6.032268 35 H 4.929627 5.373522 6.847111 6.424922 7.131656 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482993 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207025 7.351373 43 H 3.057995 4.073607 6.035687 6.087511 7.361236 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926236 13.247796 13.643862 12.776483 11.402044 33 H 11.074169 12.194519 12.175153 11.023477 9.775735 34 H 6.937791 8.214776 8.683272 7.987234 6.667036 35 H 8.197067 9.055461 8.979435 8.022984 7.045069 36 H 6.270533 7.329569 7.304653 6.205473 4.916336 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631800 9.740124 9.747505 8.640732 7.374741 43 H 8.487232 9.693051 9.916907 8.980131 7.666310 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073585 5.610195 6.085548 0.000000 35 H 10.098262 8.024356 6.979209 4.187780 0.000000 36 H 8.618721 6.901070 4.882459 3.961572 5.184236 37 H 6.628427 9.736955 9.759679 5.032443 7.664703 38 H 4.579120 11.772937 11.295724 6.813361 8.525195 39 H 2.673591 14.052633 13.176768 8.982357 9.940585 40 H 2.673766 13.255369 11.196547 8.610438 8.216680 41 H 4.593569 10.783059 8.885530 6.287900 6.415591 42 H 11.050028 5.198643 2.576485 4.789560 6.248637 43 H 11.272322 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243084 0.000000 39 H 8.333140 4.693645 2.450829 0.000000 40 H 6.514094 6.336646 4.950902 4.297927 0.000000 41 H 4.097647 4.789923 4.289913 4.949499 2.475389 42 H 2.495332 7.476806 8.882125 10.717026 8.887263 43 H 3.194336 6.906356 8.550949 10.577570 9.394386 41 42 43 41 H 0.000000 42 H 6.536310 0.000000 43 H 7.010077 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201958 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976142115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000089 -0.000060 0.000041 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2678. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2678. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1844 1191. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 0.000000102 -0.000000558 2 9 0.000000671 0.000001943 -0.000000455 3 9 0.000001368 -0.000000119 0.000000663 4 8 -0.000000501 -0.000000061 -0.000000142 5 1 -0.000000406 0.000000109 -0.000000232 6 7 0.000000853 -0.000000184 0.000000490 7 7 0.000000060 -0.000000105 0.000000081 8 7 0.000000477 -0.000000472 0.000000390 9 7 -0.000000278 -0.000000204 0.000000084 10 7 -0.000000677 -0.000000513 0.000000023 11 6 0.000000361 0.000000058 0.000000072 12 6 0.000000857 -0.000000379 0.000000628 13 6 0.000000234 -0.000000700 0.000000351 14 6 0.000000272 -0.000000028 0.000000084 15 6 0.000000391 0.000000054 0.000000117 16 6 0.000000374 0.000000846 -0.000000195 17 6 0.000000664 0.000001428 -0.000000199 18 6 0.000001295 0.000001290 0.000000145 19 6 0.000001472 0.000000717 0.000000430 20 6 0.000001180 0.000000426 0.000000390 21 6 0.000000073 -0.000000283 0.000000159 22 6 -0.000000401 -0.000000187 -0.000000140 23 6 -0.000001233 0.000000067 -0.000000553 24 6 -0.000000676 -0.000000105 -0.000000343 25 6 -0.000000729 -0.000000236 -0.000000255 26 6 -0.000001194 -0.000000117 -0.000000491 27 6 -0.000001165 -0.000000243 -0.000000494 28 6 -0.000000671 -0.000000377 -0.000000153 29 6 -0.000000227 -0.000000511 0.000000066 30 6 -0.000000233 -0.000000378 0.000000055 31 6 -0.000000637 -0.000000533 -0.000000215 32 1 0.000000188 0.000000301 -0.000000029 33 1 0.000001266 -0.000000675 0.000000837 34 1 -0.000000095 0.000000961 -0.000000426 35 1 0.000001538 0.000001573 0.000000076 36 1 0.000000376 -0.000000514 0.000000372 37 1 -0.000001541 0.000000174 -0.000000802 38 1 -0.000001539 0.000000028 -0.000000743 39 1 -0.000001518 -0.000000126 -0.000000659 40 1 0.000000159 -0.000000643 0.000000333 41 1 0.000000117 -0.000000498 0.000000257 42 1 0.000000616 -0.000000865 0.000000643 43 1 -0.000000155 -0.000001022 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001943 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 0.000000118 RMS 0.000000025 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -5.18D-11 DEPred=-1.85D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.89D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-8.14453562D-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: 0.61222 0.38778 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56370 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 -0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 -0.00000 0.00001 0.00000 1.19205 D58 -2.07981 0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 -0.00001 0.00001 -0.00000 -0.09142 D76 3.02309 0.00000 -0.00001 0.00001 -0.00000 3.02309 D77 1.24750 0.00000 -0.00001 0.00001 -0.00000 1.24750 D78 -1.92118 0.00000 -0.00001 0.00001 -0.00000 -1.92118 D79 -2.68798 0.00000 -0.00001 0.00001 -0.00000 -2.68799 D80 0.42653 0.00000 -0.00001 0.00001 -0.00000 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14152 0.00000 0.00003 0.00000 0.00003 -3.14149 D86 0.00006 0.00000 0.00003 0.00000 0.00004 0.00010 D87 -0.00061 0.00000 0.00003 0.00000 0.00004 -0.00057 D88 3.14097 0.00000 0.00003 0.00000 0.00004 3.14101 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.037240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732422 5.276441 7.318756 2 9 0 -1.124397 7.878739 3.771755 3 9 0 3.833953 9.718396 3.960076 4 8 0 3.139061 5.677521 4.877577 5 1 0 3.376400 5.429722 3.957972 6 7 0 5.319166 7.406054 0.969669 7 7 0 4.495492 6.001701 2.519268 8 7 0 4.997231 7.112987 3.110249 9 7 0 2.016840 7.547582 8.471756 10 7 0 -0.447686 9.373957 15.437944 11 6 0 4.708883 6.227688 1.237362 12 6 0 5.478523 7.936191 2.169402 13 6 0 4.933967 7.260230 4.555042 14 6 0 3.530272 6.987447 5.059165 15 6 0 2.380737 8.044589 4.920325 16 6 0 1.044457 7.520412 4.566179 17 6 0 0.090688 8.348058 4.105440 18 6 0 0.283329 9.778613 4.194132 19 6 0 1.558821 10.217535 4.182708 20 6 0 2.589558 9.395968 4.384077 21 6 0 3.039324 7.615313 6.291258 22 6 0 2.290192 6.928044 7.363102 23 6 0 1.089540 5.482294 8.895297 24 6 0 1.332984 6.743726 9.357237 25 6 0 0.942549 7.293525 10.668601 26 6 0 0.246998 6.522273 11.606576 27 6 0 -0.112691 7.051911 12.832808 28 6 0 0.221309 8.374061 13.142947 29 6 0 0.915892 9.154790 12.215096 30 6 0 1.270454 8.614400 10.990968 31 6 0 -0.148938 8.927356 14.412687 32 1 0 4.414250 5.518371 0.477275 33 1 0 5.925179 8.892188 2.399028 34 1 0 0.837586 6.466789 4.694176 35 1 0 -0.579318 10.398822 4.431498 36 1 0 3.646333 8.420473 6.691201 37 1 0 0.579799 4.667499 9.386892 38 1 0 -0.019648 5.495935 11.383335 39 1 0 -0.651309 6.446349 13.552270 40 1 0 1.174583 10.179435 12.455748 41 1 0 1.808415 9.212781 10.266824 42 1 0 5.278492 8.256938 4.810776 43 1 0 5.595309 6.522893 5.016545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845849 4.923949 4.201589 0.000000 5 H 3.744467 5.127332 4.313013 0.981533 0.000000 6 N 7.596769 7.042344 4.061443 4.797128 4.075559 7 N 5.585306 6.056000 4.040716 2.739821 1.910339 8 N 5.634129 6.204699 2.977176 2.938845 2.485781 9 N 2.562885 5.662777 5.326311 4.204121 5.167977 10 N 9.352204 11.781069 12.255305 11.749457 12.726758 11 C 6.837217 6.570864 4.512617 4.002273 3.132727 12 C 6.900971 6.794806 3.014528 4.231890 3.728310 13 C 4.671555 6.140022 2.758006 2.414682 2.476543 14 C 3.356421 4.910984 2.959442 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958885 16 C 3.617373 2.337399 3.602746 2.807238 3.190433 17 C 4.738726 1.344633 3.988857 4.125596 4.397083 18 C 5.668571 2.402002 3.558839 5.043932 5.341883 19 C 5.854857 3.583086 2.339856 4.857132 5.126134 20 C 5.130061 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873793 3.238641 2.400725 3.214756 22 C 1.743808 5.045890 4.663673 2.908990 3.875530 23 C 1.714979 6.074138 7.059233 4.514502 5.441477 24 C 2.543202 6.206818 6.650778 4.946318 5.920660 25 C 3.989234 7.223658 7.697046 6.400945 7.377665 26 C 4.705739 8.068776 9.030526 7.372724 8.335944 27 C 6.079597 9.154773 10.070327 8.703363 9.673053 28 C 6.767562 9.480269 9.959093 9.170656 10.148275 29 C 6.299401 8.779584 8.773715 8.418614 9.386710 30 C 4.984027 7.641567 7.564639 7.034948 8.002513 31 C 8.197106 10.736878 11.213663 10.596730 11.574218 32 H 7.352319 6.863056 5.486971 4.584113 3.633214 33 H 7.406521 7.253135 2.737283 4.923388 4.573319 34 H 3.017629 2.587245 4.482194 2.439952 2.839557 35 H 6.318163 2.661426 4.490231 6.026277 6.368979 36 H 3.733874 5.619298 3.029661 3.327213 4.060542 37 H 2.444696 6.689253 8.096382 5.282413 6.154278 38 H 4.431560 8.051980 9.369321 7.234314 8.165387 39 H 6.775511 9.896162 11.083052 9.497805 10.454976 40 H 7.123146 9.273093 8.914103 9.030785 9.980980 41 H 4.918501 7.250309 6.643306 6.581236 7.521418 42 H 5.267632 6.497660 2.224015 3.351869 3.512603 43 H 4.666446 6.967227 3.798649 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630655 6.149582 0.000000 10 N 15.699051 14.237250 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892122 12.323457 14 C 4.483230 2.890402 2.442540 3.774918 11.368317 15 C 4.964854 3.796137 3.315162 3.604455 10.972123 16 C 5.587585 4.290218 4.232039 4.024898 11.129123 17 C 6.169069 5.236757 5.156546 4.838961 11.391574 18 C 6.433183 5.900216 5.522792 5.126464 11.274814 19 C 5.689309 5.400400 4.755107 5.072906 11.463771 20 C 4.802988 4.316381 3.554086 4.522573 11.463565 21 C 5.793167 4.353399 3.768892 2.409281 9.945548 22 C 7.090781 5.402239 5.044703 1.299100 8.870261 23 C 9.187284 7.247347 7.169100 2.303191 7.766230 24 C 9.310190 7.570329 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579145 2.458612 5.385868 26 C 11.817434 10.044892 9.751985 3.743086 4.826393 27 C 13.052377 11.344928 10.983769 4.878459 3.505831 28 C 13.233060 11.694412 11.182788 5.072181 2.591208 29 C 12.202726 10.805766 10.184524 4.219928 3.506298 30 C 10.875596 9.433809 8.845837 2.835775 4.827477 31 C 14.592096 13.098993 12.550701 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589354 16.196468 33 H 2.149166 3.226977 2.128962 7.345822 14.520979 34 H 5.902434 4.280982 4.497671 4.102301 11.204111 35 H 7.465456 6.981761 6.606081 5.585096 11.054842 36 H 6.046764 4.896586 4.044461 2.566625 9.704413 37 H 10.040465 8.017295 8.055456 3.346257 7.734448 38 H 11.857316 9.960621 9.809581 4.102905 5.626911 39 H 13.960281 12.182545 11.890593 5.843231 3.488283 40 H 12.521949 11.278986 10.552444 4.848529 3.489133 41 H 10.100828 8.806591 8.111365 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954224 12.123264 43 H 4.151317 2.778062 2.083235 5.078771 12.379495 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611998 1.516216 0.000000 15 C 4.720763 4.144347 2.695855 1.567882 0.000000 16 C 5.116656 5.057505 3.898219 2.589665 1.478453 17 C 5.835199 5.739917 4.984262 3.819894 2.449583 18 C 6.398209 5.872316 5.301032 4.368240 2.816614 19 C 5.875102 4.962055 4.502877 3.884361 2.437482 20 C 4.942807 3.921970 3.175982 2.672388 1.468807 21 C 5.500436 4.800245 2.594264 1.467412 1.580338 22 C 6.623085 6.177082 3.871059 2.617146 2.687383 23 C 8.502895 8.397765 6.064528 4.789423 4.902341 24 C 8.808823 8.382866 6.024528 4.833312 4.740909 25 C 10.211246 9.655283 7.301243 6.185125 5.972869 26 C 11.292288 10.882475 8.499199 7.339268 7.181659 27 C 12.584962 12.072773 9.697091 8.585153 8.355236 28 C 12.903029 12.175743 9.859101 8.844176 8.507830 29 C 11.977702 11.100385 8.854983 7.920840 7.522765 30 C 10.613765 9.797338 7.528363 6.552865 6.197589 31 C 14.299504 13.511061 11.215543 10.236611 9.863238 32 H 1.080588 3.137168 4.464567 4.892169 5.500695 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195543 5.483788 4.174835 2.766742 2.218538 35 H 7.454255 6.919470 6.345261 5.377748 3.813567 36 H 5.973414 4.902869 2.750881 2.174989 2.208851 37 H 9.268137 9.315258 7.001987 5.728584 5.882035 38 H 11.217630 11.003695 8.618389 7.404166 7.350373 39 H 13.432662 13.013999 10.621103 9.482154 9.287526 40 H 12.408052 11.373871 9.223659 8.393300 7.924327 41 H 9.942569 8.981516 6.797499 5.919173 5.502479 42 H 4.148686 2.668286 1.085139 2.174759 2.907590 43 H 3.892957 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118579 4.179308 4.711221 4.633633 3.880059 23 C 4.785104 5.670365 6.419446 6.697106 6.157760 24 C 4.862173 5.630147 6.080294 6.236514 5.774573 25 C 6.107489 6.701701 6.966275 7.141179 6.828481 26 C 7.155376 7.721720 8.096258 8.395812 8.118510 27 C 8.360361 8.825436 9.067439 9.361589 9.174846 28 C 8.658362 9.038488 9.058581 9.245173 9.130756 29 C 7.822637 8.191355 8.070016 8.127856 8.011503 30 C 6.521180 6.990943 6.966117 7.000400 6.782469 31 C 10.017854 10.326294 10.263058 10.451482 10.406344 32 H 5.664169 6.313786 7.002084 6.630674 5.798996 33 H 5.513598 6.103212 5.986536 4.899299 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718674 37 H 5.620880 6.455965 7.292197 7.671044 7.171172 38 H 7.190580 7.817579 8.373635 8.754091 8.426614 39 H 9.207555 9.664867 9.977589 10.339014 10.161655 40 H 8.326621 8.617216 8.319212 8.282046 8.232123 41 H 5.995423 6.454532 6.286783 6.171572 5.937210 42 H 4.304574 5.236326 5.258079 4.251396 2.951242 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794661 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342575 9.050862 9.478893 10.911783 33 H 5.010790 6.458562 8.787053 8.609345 9.786121 34 H 2.952530 3.073433 4.322284 4.697474 6.032270 35 H 4.929624 5.373517 6.847105 6.424915 7.131648 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148526 6.475283 6.207025 7.351373 43 H 3.057995 4.073607 6.035688 6.087511 7.361236 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926237 13.247797 13.643861 12.776482 11.402042 33 H 11.074166 12.194517 12.175154 11.023479 9.775738 34 H 6.937806 8.214787 8.683272 7.987223 6.667023 35 H 8.197083 9.055471 8.979421 8.022946 7.045031 36 H 6.270530 7.329567 7.304653 6.205477 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631795 9.740120 9.747507 8.640739 7.374748 43 H 8.487222 9.693043 9.916910 8.980142 7.666322 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073584 5.610194 6.085546 0.000000 35 H 10.098246 8.024362 6.979209 4.187780 0.000000 36 H 8.618721 6.901070 4.882459 3.961573 5.184231 37 H 6.628427 9.736954 9.759679 5.032443 7.664695 38 H 4.579120 11.772939 11.295719 6.813388 8.525231 39 H 2.673591 14.052634 13.176764 8.982375 9.940609 40 H 2.673766 13.255367 11.196552 8.610419 8.216623 41 H 4.593569 10.783056 8.885535 6.287877 6.415528 42 H 11.050030 5.198644 2.576485 4.789560 6.248637 43 H 11.272325 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633887 2.243084 0.000000 39 H 8.333136 4.693645 2.450829 0.000000 40 H 6.514099 6.336646 4.950902 4.297927 0.000000 41 H 4.097655 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476807 8.882115 10.717019 8.887275 43 H 3.194337 6.906357 8.550930 10.577556 9.394405 41 42 43 41 H 0.000000 42 H 6.536324 0.000000 43 H 7.010099 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977561673 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000026 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1993 1916. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1870 38. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000896 0.000000300 -0.000000497 2 9 0.000000509 0.000001913 -0.000000513 3 9 0.000001263 -0.000000102 0.000000695 4 8 -0.000000450 -0.000000008 -0.000000120 5 1 -0.000000410 0.000000086 -0.000000251 6 7 0.000000806 -0.000000259 0.000000669 7 7 0.000000020 -0.000000239 0.000000057 8 7 0.000000509 -0.000000400 0.000000464 9 7 -0.000000217 -0.000000185 -0.000000267 10 7 -0.000000666 -0.000000519 0.000000025 11 6 0.000000441 0.000000219 -0.000000035 12 6 0.000000885 -0.000000378 0.000000364 13 6 0.000000210 -0.000000693 0.000000447 14 6 0.000000067 -0.000000019 0.000000223 15 6 0.000000247 0.000000265 0.000000059 16 6 0.000000529 0.000000911 -0.000000167 17 6 0.000000916 0.000001310 -0.000000089 18 6 0.000001142 0.000001209 0.000000103 19 6 0.000001607 0.000000973 0.000000361 20 6 0.000001269 0.000000007 0.000000509 21 6 0.000000034 -0.000000279 0.000000141 22 6 -0.000000260 -0.000000155 -0.000000255 23 6 -0.000001226 -0.000000064 -0.000000559 24 6 -0.000000793 -0.000000192 -0.000000171 25 6 -0.000000742 -0.000000222 -0.000000231 26 6 -0.000001238 -0.000000136 -0.000000440 27 6 -0.000001187 -0.000000264 -0.000000526 28 6 -0.000000648 -0.000000385 -0.000000194 29 6 -0.000000185 -0.000000525 0.000000063 30 6 -0.000000207 -0.000000312 0.000000096 31 6 -0.000000664 -0.000000509 -0.000000177 32 1 0.000000185 0.000000300 0.000000009 33 1 0.000001264 -0.000000683 0.000000861 34 1 -0.000000103 0.000001060 -0.000000426 35 1 0.000001522 0.000001587 0.000000071 36 1 0.000000340 -0.000000627 0.000000348 37 1 -0.000001569 0.000000157 -0.000000769 38 1 -0.000001587 0.000000050 -0.000000768 39 1 -0.000001563 -0.000000106 -0.000000680 40 1 0.000000199 -0.000000659 0.000000353 41 1 0.000000162 -0.000000511 0.000000268 42 1 0.000000616 -0.000000876 0.000000616 43 1 -0.000000134 -0.000001034 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001913 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 0.000000219 RMS 0.000000058 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 2.00D-11 DEPred=-5.04D-12 R=-3.97D+00 Trust test=-3.97D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-6.02606937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17643 0.82357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 -0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 -0.00000 0.03128 D54 3.04261 0.00000 -0.00000 0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09142 -0.00000 0.00000 0.00000 0.00000 -0.09142 D76 3.02309 -0.00000 0.00000 0.00000 0.00000 3.02309 D77 1.24750 -0.00000 0.00000 0.00000 0.00000 1.24750 D78 -1.92118 -0.00000 0.00000 -0.00000 0.00000 -1.92118 D79 -2.68799 -0.00000 0.00000 -0.00000 0.00000 -2.68798 D80 0.42653 -0.00000 0.00000 -0.00000 0.00000 0.42653 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14149 -0.00000 -0.00003 -0.00000 -0.00003 -3.14152 D86 0.00010 -0.00000 -0.00003 -0.00000 -0.00003 0.00007 D87 -0.00057 -0.00000 -0.00003 -0.00000 -0.00003 -0.00060 D88 3.14101 -0.00000 -0.00003 0.00000 -0.00003 3.14098 D89 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00029 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.388542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732432 5.276440 7.318761 2 9 0 -1.124398 7.878722 3.771754 3 9 0 3.833945 9.718398 3.960075 4 8 0 3.139067 5.677521 4.877580 5 1 0 3.376406 5.429723 3.957975 6 7 0 5.319163 7.406058 0.969668 7 7 0 4.495494 6.001705 2.519269 8 7 0 4.997231 7.112992 3.110249 9 7 0 2.016840 7.547584 8.471756 10 7 0 -0.447684 9.373957 15.437945 11 6 0 4.708883 6.227691 1.237363 12 6 0 5.478521 7.936197 2.169400 13 6 0 4.933968 7.260236 4.555041 14 6 0 3.530274 6.987450 5.059166 15 6 0 2.380734 8.044587 4.920325 16 6 0 1.044456 7.520405 4.566180 17 6 0 0.090685 8.348046 4.105438 18 6 0 0.283321 9.778602 4.194127 19 6 0 1.558811 10.217529 4.182703 20 6 0 2.589551 9.395966 4.384074 21 6 0 3.039323 7.615316 6.291258 22 6 0 2.290194 6.928046 7.363103 23 6 0 1.089548 5.482292 8.895301 24 6 0 1.332987 6.743726 9.357238 25 6 0 0.942550 7.293527 10.668602 26 6 0 0.246972 6.522284 11.606564 27 6 0 -0.112717 7.051922 12.832796 28 6 0 0.221310 8.374062 13.142947 29 6 0 0.915919 9.154781 12.215108 30 6 0 1.270482 8.614392 10.990980 31 6 0 -0.148937 8.927356 14.412688 32 1 0 4.414251 5.518373 0.477276 33 1 0 5.925174 8.892195 2.399026 34 1 0 0.837589 6.466781 4.694179 35 1 0 -0.579329 10.398808 4.431490 36 1 0 3.646330 8.420478 6.691200 37 1 0 0.579813 4.667496 9.386899 38 1 0 -0.019698 5.495954 11.383312 39 1 0 -0.651357 6.446367 13.552248 40 1 0 1.174632 10.179419 12.455770 41 1 0 1.808463 9.212765 10.266846 42 1 0 5.278490 8.256946 4.810775 43 1 0 5.595311 6.522902 5.016545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596769 7.042342 4.061443 4.797128 4.075560 7 N 5.585306 6.055997 4.040715 2.739821 1.910339 8 N 5.634129 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662778 5.326310 4.204121 5.167976 10 N 9.352203 11.781073 12.255305 11.749457 12.726758 11 C 6.837217 6.570861 4.512617 4.002273 3.132727 12 C 6.900971 6.794805 3.014529 4.231890 3.728310 13 C 4.671555 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617373 2.337399 3.602746 2.807237 3.190432 17 C 4.738728 1.344633 3.988858 4.125595 4.397081 18 C 5.668573 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583086 2.339856 4.857132 5.126133 20 C 5.130062 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663672 2.908990 3.875529 23 C 1.714979 6.074139 7.059232 4.514501 5.441477 24 C 2.543202 6.206818 6.650777 4.946318 5.920660 25 C 3.989234 7.223658 7.697045 6.400945 7.377665 26 C 4.705738 8.068756 9.030521 7.372724 8.335944 27 C 6.079597 9.154757 10.070323 8.703364 9.673053 28 C 6.767562 9.480272 9.959092 9.170656 10.148275 29 C 6.299401 8.779605 8.773717 8.418613 9.386709 30 C 4.984026 7.641589 7.564641 7.034947 8.002512 31 C 8.197106 10.736882 11.213662 10.596730 11.574218 32 H 7.352319 6.863051 5.486970 4.584113 3.633214 33 H 7.406522 7.253136 2.737285 4.923388 4.573320 34 H 3.017629 2.587245 4.482195 2.439952 2.839556 35 H 6.318166 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689257 8.096382 5.282413 6.154278 38 H 4.431560 8.051942 9.369314 7.234315 8.165387 39 H 6.775511 9.896135 11.083046 9.497806 10.454976 40 H 7.123146 9.273127 8.914108 9.030784 9.980979 41 H 4.918500 7.250349 6.643313 6.581234 7.521417 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967227 3.798649 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699051 14.237250 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892122 12.323457 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964854 3.796136 3.315162 3.604455 10.972124 16 C 5.587584 4.290216 4.232038 4.024897 11.129125 17 C 6.169066 5.236754 5.156545 4.838961 11.391578 18 C 6.433180 5.900212 5.522791 5.126465 11.274819 19 C 5.689306 5.400397 4.755106 5.072906 11.463774 20 C 4.802987 4.316379 3.554086 4.522572 11.463566 21 C 5.793167 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579145 2.458612 5.385868 26 C 11.817434 10.044893 9.751988 3.743086 4.826393 27 C 13.052377 11.344929 10.983771 4.878459 3.505831 28 C 13.233060 11.694412 11.182788 5.072181 2.591208 29 C 12.202726 10.805765 10.184521 4.219928 3.506298 30 C 10.875596 9.433808 8.845834 2.835775 4.827477 31 C 14.592096 13.098992 12.550701 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196467 33 H 2.149166 3.226977 2.128962 7.345823 14.520979 34 H 5.902435 4.280981 4.497671 4.102299 11.204111 35 H 7.465452 6.981757 6.606080 5.585098 11.054849 36 H 6.046763 4.896586 4.044461 2.566625 9.704413 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960623 9.809585 4.102905 5.626911 39 H 13.960281 12.182546 11.890597 5.843231 3.488283 40 H 12.521949 11.278984 10.552441 4.848529 3.489133 41 H 10.100828 8.806588 8.111361 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123264 43 H 4.151317 2.778063 2.083235 5.078771 12.379495 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144347 2.695856 1.567883 0.000000 16 C 5.116655 5.057505 3.898219 2.589665 1.478453 17 C 5.835196 5.739916 4.984261 3.819894 2.449582 18 C 6.398205 5.872314 5.301032 4.368240 2.816614 19 C 5.875099 4.962054 4.502877 3.884361 2.437483 20 C 4.942805 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502895 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024528 4.833311 4.740908 25 C 10.211246 9.655283 7.301243 6.185125 5.972868 26 C 11.292288 10.882477 8.499204 7.339269 7.181653 27 C 12.584961 12.072775 9.697095 8.585154 8.355230 28 C 12.903029 12.175743 9.859101 8.844176 8.507830 29 C 11.977701 11.100384 8.854978 7.920839 7.522771 30 C 10.613764 9.797337 7.528358 6.552864 6.197595 31 C 14.299504 13.511061 11.215543 10.236611 9.863238 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195543 5.483789 4.174836 2.766742 2.218538 35 H 7.454251 6.919469 6.345261 5.377748 3.813567 36 H 5.973414 4.902869 2.750881 2.174988 2.208851 37 H 9.268137 9.315258 7.001986 5.728584 5.882035 38 H 11.217629 11.003698 8.618398 7.404167 7.350361 39 H 13.432662 13.014001 10.621110 9.482155 9.287517 40 H 12.408052 11.373869 9.223652 8.393299 7.924337 41 H 9.942569 8.981513 6.797490 5.919172 5.502492 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118578 4.179309 4.711223 4.633634 3.880059 23 C 4.785104 5.670367 6.419448 6.697108 6.157760 24 C 4.862172 5.630148 6.080295 6.236515 5.774573 25 C 6.107488 6.701702 6.966276 7.141180 6.828481 26 C 7.155364 7.721704 8.096242 8.395801 8.118502 27 C 8.360351 8.825423 9.067427 9.361580 9.174840 28 C 8.658362 9.038490 9.058585 9.245175 9.130756 29 C 7.822648 8.191373 8.070036 8.127871 8.011511 30 C 6.521192 6.990962 6.966138 7.000416 6.782478 31 C 10.017855 10.326297 10.263062 10.451485 10.406344 32 H 5.664166 6.313781 7.002079 6.630670 5.798993 33 H 5.513599 6.103213 5.986536 4.899300 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725545 2.718674 37 H 5.620882 6.455968 7.292200 7.671047 7.171173 38 H 7.190558 7.817548 8.373606 8.754070 8.426601 39 H 9.207539 9.664845 9.977567 10.338998 10.161645 40 H 8.326640 8.617245 8.319245 8.282070 8.232136 41 H 5.995447 6.454568 6.286823 6.171602 5.937227 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342575 9.050861 9.478893 10.911782 33 H 5.010791 6.458562 8.787053 8.609345 9.786122 34 H 2.952529 3.073432 4.322283 4.697472 6.032268 35 H 4.929626 5.373519 6.847108 6.424918 7.131651 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207025 7.351374 43 H 3.057996 4.073608 6.035687 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247795 13.643860 12.776482 11.402043 33 H 11.074169 12.194519 12.175154 11.023478 9.775736 34 H 6.937793 8.214777 8.683271 7.987231 6.667033 35 H 8.197066 9.055458 8.979426 8.022972 7.045058 36 H 6.270533 7.329569 7.304653 6.205474 4.916337 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631800 9.740124 9.747507 8.640734 7.374743 43 H 8.487231 9.693051 9.916910 8.980135 7.666313 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073583 5.610193 6.085548 0.000000 35 H 10.098253 8.024357 6.979209 4.187780 0.000000 36 H 8.618721 6.901069 4.882459 3.961572 5.184233 37 H 6.628427 9.736954 9.759679 5.032444 7.664700 38 H 4.579120 11.772936 11.295723 6.813365 8.525197 39 H 2.673591 14.052631 13.176768 8.982359 9.940584 40 H 2.673766 13.255368 11.196549 8.610434 8.216664 41 H 4.593569 10.783058 8.885532 6.287896 6.415576 42 H 11.050030 5.198644 2.576485 4.789561 6.248638 43 H 11.272325 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633892 2.243084 0.000000 39 H 8.333140 4.693645 2.450829 0.000000 40 H 6.514095 6.336646 4.950902 4.297927 0.000000 41 H 4.097648 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882124 10.717026 8.887267 43 H 3.194338 6.906356 8.550946 10.577569 9.394392 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010082 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977537227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000023 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2840 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2504 1750. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000992 0.000000115 -0.000000498 2 9 0.000000637 0.000001932 -0.000000469 3 9 0.000001293 -0.000000136 0.000000683 4 8 -0.000000455 -0.000000033 -0.000000187 5 1 -0.000000410 0.000000082 -0.000000220 6 7 0.000000866 -0.000000154 0.000000493 7 7 0.000000066 -0.000000112 0.000000074 8 7 0.000000464 -0.000000453 0.000000361 9 7 -0.000000282 -0.000000206 -0.000000014 10 7 -0.000000656 -0.000000544 -0.000000047 11 6 0.000000362 0.000000058 0.000000131 12 6 0.000000866 -0.000000407 0.000000585 13 6 0.000000217 -0.000000683 0.000000367 14 6 0.000000112 -0.000000094 0.000000125 15 6 0.000000471 0.000000233 0.000000091 16 6 0.000000351 0.000000912 -0.000000203 17 6 0.000000717 0.000001339 -0.000000180 18 6 0.000001353 0.000001312 0.000000101 19 6 0.000001533 0.000000706 0.000000432 20 6 0.000001148 0.000000361 0.000000390 21 6 0.000000118 -0.000000217 0.000000111 22 6 -0.000000343 -0.000000189 -0.000000107 23 6 -0.000001177 0.000000048 -0.000000571 24 6 -0.000000733 -0.000000143 -0.000000296 25 6 -0.000000728 -0.000000221 -0.000000252 26 6 -0.000001181 -0.000000118 -0.000000505 27 6 -0.000001169 -0.000000235 -0.000000473 28 6 -0.000000669 -0.000000395 -0.000000174 29 6 -0.000000209 -0.000000493 0.000000075 30 6 -0.000000241 -0.000000406 0.000000050 31 6 -0.000000662 -0.000000495 -0.000000123 32 1 0.000000187 0.000000304 -0.000000027 33 1 0.000001260 -0.000000673 0.000000851 34 1 -0.000000103 0.000000939 -0.000000425 35 1 0.000001513 0.000001577 0.000000100 36 1 0.000000372 -0.000000562 0.000000396 37 1 -0.000001566 0.000000175 -0.000000801 38 1 -0.000001556 0.000000035 -0.000000745 39 1 -0.000001525 -0.000000120 -0.000000664 40 1 0.000000158 -0.000000648 0.000000337 41 1 0.000000121 -0.000000496 0.000000254 42 1 0.000000611 -0.000000865 0.000000626 43 1 -0.000000140 -0.000001028 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 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 0.000000062 RMS 0.000000011 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 2.73D-12 DEPred=-2.39D-11 R=-1.14D-01 Trust test=-1.14D-01 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.53145563D-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: 0.97904 0.02096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19205 0.00000 0.00000 0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 -0.00000 0.00000 0.00000 -0.09141 D76 3.02309 0.00000 -0.00000 0.00000 0.00000 3.02310 D77 1.24750 0.00000 -0.00000 0.00000 0.00000 1.24750 D78 -1.92118 0.00000 -0.00000 0.00000 0.00000 -1.92117 D79 -2.68798 0.00000 -0.00000 0.00000 0.00000 -2.68798 D80 0.42653 0.00000 -0.00000 0.00000 0.00000 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D86 0.00007 0.00000 0.00000 -0.00000 0.00000 0.00007 D87 -0.00060 0.00000 0.00000 -0.00000 0.00000 -0.00060 D88 3.14098 0.00000 0.00000 -0.00000 0.00000 3.14098 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.855954D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732438 5.276438 7.318762 2 9 0 -1.124398 7.878726 3.771761 3 9 0 3.833946 9.718397 3.960075 4 8 0 3.139067 5.677521 4.877579 5 1 0 3.376405 5.429722 3.957974 6 7 0 5.319159 7.406058 0.969666 7 7 0 4.495492 6.001704 2.519267 8 7 0 4.997230 7.112991 3.110247 9 7 0 2.016841 7.547583 8.471756 10 7 0 -0.447692 9.373960 15.437941 11 6 0 4.708879 6.227691 1.237361 12 6 0 5.478518 7.936196 2.169398 13 6 0 4.933969 7.260234 4.555040 14 6 0 3.530275 6.987449 5.059165 15 6 0 2.380736 8.044587 4.920326 16 6 0 1.044457 7.520406 4.566183 17 6 0 0.090686 8.348049 4.105443 18 6 0 0.283323 9.778604 4.194133 19 6 0 1.558813 10.217530 4.182707 20 6 0 2.589553 9.395966 4.384076 21 6 0 3.039326 7.615315 6.291258 22 6 0 2.290197 6.928044 7.363104 23 6 0 1.089553 5.482291 8.895302 24 6 0 1.332989 6.743725 9.357239 25 6 0 0.942550 7.293526 10.668601 26 6 0 0.246973 6.522283 11.606564 27 6 0 -0.112717 7.051922 12.832795 28 6 0 0.221306 8.374063 13.142945 29 6 0 0.915915 9.154783 12.215106 30 6 0 1.270479 8.614393 10.990978 31 6 0 -0.148943 8.927358 14.412685 32 1 0 4.414247 5.518374 0.477275 33 1 0 5.925173 8.892194 2.399023 34 1 0 0.837589 6.466782 4.694181 35 1 0 -0.579326 10.398811 4.431499 36 1 0 3.646334 8.420476 6.691200 37 1 0 0.579819 4.667494 9.386900 38 1 0 -0.019694 5.495953 11.383313 39 1 0 -0.651356 6.446367 13.552248 40 1 0 1.174625 10.179421 12.455766 41 1 0 1.808459 9.212766 10.266844 42 1 0 5.278492 8.256944 4.810773 43 1 0 5.595312 6.522900 5.016542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845848 4.923949 4.201589 0.000000 5 H 3.744466 5.127331 4.313013 0.981533 0.000000 6 N 7.596768 7.042342 4.061442 4.797128 4.075559 7 N 5.585305 6.055999 4.040715 2.739821 1.910339 8 N 5.634128 6.204699 2.977176 2.938845 2.485781 9 N 2.562885 5.662773 5.326310 4.204121 5.167976 10 N 9.352204 11.781062 12.255304 11.749457 12.726758 11 C 6.837217 6.570862 4.512616 4.002273 3.132727 12 C 6.900970 6.794805 3.014528 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958884 16 C 3.617376 2.337399 3.602746 2.807237 3.190432 17 C 4.738730 1.344633 3.988858 4.125595 4.397082 18 C 5.668575 2.402002 3.558839 5.043932 5.341882 19 C 5.854859 3.583086 2.339856 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238641 2.400725 3.214755 22 C 1.743808 5.045890 4.663672 2.908990 3.875529 23 C 1.714979 6.074139 7.059232 4.514501 5.441477 24 C 2.543202 6.206814 6.650777 4.946318 5.920660 25 C 3.989234 7.223652 7.697045 6.400945 7.377665 26 C 4.705738 8.068750 9.030521 7.372724 8.335944 27 C 6.079597 9.154750 10.070323 8.703364 9.673053 28 C 6.767562 9.480262 9.959092 9.170656 10.148275 29 C 6.299401 8.779594 8.773717 8.418613 9.386709 30 C 4.984026 7.641580 7.564641 7.034947 8.002512 31 C 8.197106 10.736871 11.213662 10.596730 11.574218 32 H 7.352318 6.863052 5.486970 4.584113 3.633214 33 H 7.406521 7.253136 2.737283 4.923388 4.573320 34 H 3.017632 2.587245 4.482195 2.439953 2.839557 35 H 6.318168 2.661426 4.490231 6.026277 6.368978 36 H 3.733874 5.619298 3.029660 3.327213 4.060541 37 H 2.444696 6.689257 8.096382 5.282413 6.154277 38 H 4.431560 8.051938 9.369314 7.234315 8.165387 39 H 6.775511 9.896128 11.083046 9.497806 10.454976 40 H 7.123146 9.273115 8.914107 9.030784 9.980979 41 H 4.918500 7.250339 6.643312 6.581235 7.521417 42 H 5.267630 6.497661 2.224015 3.351869 3.512603 43 H 4.666443 6.967227 3.798649 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699051 14.237251 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892123 12.323459 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964853 3.796136 3.315162 3.604454 10.972121 16 C 5.587583 4.290217 4.232038 4.024894 11.129119 17 C 6.169067 5.236755 5.156545 4.838957 11.391569 18 C 6.433181 5.900214 5.522791 5.126461 11.274809 19 C 5.689306 5.400398 4.755107 5.072903 11.463767 20 C 4.802987 4.316379 3.554086 4.522571 11.463563 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044893 9.751988 3.743086 4.826393 27 C 13.052377 11.344929 10.983771 4.878459 3.505831 28 C 13.233059 11.694412 11.182789 5.072181 2.591208 29 C 12.202726 10.805765 10.184523 4.219928 3.506298 30 C 10.875596 9.433808 8.845835 2.835775 4.827477 31 C 14.592096 13.098993 12.550702 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902434 4.280982 4.497671 4.102297 11.204106 35 H 7.465453 6.981759 6.606080 5.585093 11.054836 36 H 6.046763 4.896586 4.044461 2.566626 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960623 9.809585 4.102905 5.626911 39 H 13.960281 12.182546 11.890597 5.843231 3.488283 40 H 12.521949 11.278985 10.552442 4.848529 3.489133 41 H 10.100828 8.806589 8.111362 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123267 43 H 4.151317 2.778062 2.083235 5.078773 12.379499 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144347 2.695856 1.567883 0.000000 16 C 5.116655 5.057505 3.898219 2.589665 1.478453 17 C 5.835197 5.739916 4.984262 3.819894 2.449582 18 C 6.398206 5.872314 5.301032 4.368240 2.816614 19 C 5.875099 4.962054 4.502877 3.884361 2.437482 20 C 4.942805 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024529 4.833312 4.740908 25 C 10.211246 9.655283 7.301244 6.185125 5.972867 26 C 11.292287 10.882477 8.499205 7.339269 7.181652 27 C 12.584961 12.072775 9.697096 8.585154 8.355229 28 C 12.903029 12.175743 9.859103 8.844177 8.507828 29 C 11.977701 11.100385 8.854981 7.920839 7.522768 30 C 10.613764 9.797337 7.528360 6.552864 6.197593 31 C 14.299503 13.511062 11.215545 10.236611 9.863236 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195542 5.483788 4.174836 2.766743 2.218538 35 H 7.454252 6.919469 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217629 11.003698 8.618398 7.404167 7.350360 39 H 13.432661 13.014001 10.621111 9.482155 9.287516 40 H 12.408051 11.373870 9.223654 8.393300 7.924334 41 H 9.942568 8.981514 6.797492 5.919172 5.502490 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633634 3.880059 23 C 4.785104 5.670366 6.419447 6.697107 6.157761 24 C 4.862170 5.630144 6.080292 6.236513 5.774572 25 C 6.107485 6.701696 6.966271 7.141177 6.828479 26 C 7.155361 7.721700 8.096238 8.395798 8.118501 27 C 8.360348 8.825417 9.067421 9.361576 9.174838 28 C 8.658358 9.038483 9.058577 9.245169 9.130754 29 C 7.822642 8.191364 8.070026 8.127864 8.011508 30 C 6.521188 6.990954 6.966130 7.000410 6.782475 31 C 10.017850 10.326289 10.263053 10.451479 10.406342 32 H 5.664167 6.313782 7.002080 6.630671 5.798993 33 H 5.513598 6.103212 5.986536 4.899299 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718674 37 H 5.620882 6.455968 7.292200 7.671047 7.171174 38 H 7.190556 7.817546 8.373603 8.754068 8.426600 39 H 9.207536 9.664840 9.977562 10.338995 10.161644 40 H 8.326634 8.617235 8.319234 8.282063 8.232133 41 H 5.995441 6.454559 6.286814 6.171596 5.937224 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010791 6.458562 8.787053 8.609345 9.786122 34 H 2.952529 3.073432 4.322283 4.697470 6.032265 35 H 4.929625 5.373518 6.847107 6.424913 7.131644 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035687 6.087513 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247794 13.643860 12.776481 11.402042 33 H 11.074169 12.194519 12.175155 11.023479 9.775737 34 H 6.937791 8.214774 8.683267 7.987227 6.667029 35 H 8.197060 9.055449 8.979416 8.022960 7.045047 36 H 6.270533 7.329570 7.304655 6.205476 4.916338 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631801 9.740126 9.747509 8.640737 7.374745 43 H 8.487233 9.693053 9.916913 8.980139 7.666317 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073579 5.610192 6.085547 0.000000 35 H 10.098241 8.024358 6.979208 4.187780 0.000000 36 H 8.618723 6.901069 4.882459 3.961572 5.184231 37 H 6.628427 9.736953 9.759678 5.032445 7.664699 38 H 4.579120 11.772935 11.295723 6.813364 8.525194 39 H 2.673591 14.052631 13.176768 8.982356 9.940577 40 H 2.673766 13.255368 11.196550 8.610429 8.216650 41 H 4.593569 10.783057 8.885533 6.287892 6.415564 42 H 11.050032 5.198644 2.576485 4.789561 6.248637 43 H 11.272328 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633892 2.243084 0.000000 39 H 8.333140 4.693645 2.450829 0.000000 40 H 6.514097 6.336646 4.950902 4.297927 0.000000 41 H 4.097650 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882124 10.717027 8.887270 43 H 3.194338 6.906355 8.550947 10.577571 9.394396 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010086 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978613101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1904 10. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2155. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2472 1733. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 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 -0.000001020 0.000000111 -0.000000501 2 9 0.000000663 0.000001934 -0.000000472 3 9 0.000001279 -0.000000140 0.000000698 4 8 -0.000000452 -0.000000035 -0.000000189 5 1 -0.000000405 0.000000077 -0.000000222 6 7 0.000000901 -0.000000161 0.000000461 7 7 0.000000068 -0.000000066 0.000000081 8 7 0.000000423 -0.000000462 0.000000365 9 7 -0.000000251 -0.000000214 0.000000020 10 7 -0.000000615 -0.000000577 -0.000000082 11 6 0.000000358 0.000000030 0.000000141 12 6 0.000000863 -0.000000417 0.000000627 13 6 0.000000229 -0.000000673 0.000000348 14 6 0.000000115 -0.000000125 0.000000119 15 6 0.000000483 0.000000273 0.000000122 16 6 0.000000346 0.000000887 -0.000000182 17 6 0.000000671 0.000001363 -0.000000208 18 6 0.000001361 0.000001295 0.000000100 19 6 0.000001504 0.000000701 0.000000408 20 6 0.000001190 0.000000375 0.000000395 21 6 0.000000125 -0.000000227 0.000000121 22 6 -0.000000364 -0.000000177 -0.000000128 23 6 -0.000001179 0.000000069 -0.000000573 24 6 -0.000000740 -0.000000161 -0.000000297 25 6 -0.000000728 -0.000000223 -0.000000249 26 6 -0.000001188 -0.000000104 -0.000000527 27 6 -0.000001185 -0.000000283 -0.000000497 28 6 -0.000000654 -0.000000415 -0.000000208 29 6 -0.000000164 -0.000000474 0.000000047 30 6 -0.000000234 -0.000000420 0.000000046 31 6 -0.000000715 -0.000000430 -0.000000005 32 1 0.000000198 0.000000302 -0.000000035 33 1 0.000001258 -0.000000665 0.000000846 34 1 -0.000000101 0.000000932 -0.000000418 35 1 0.000001511 0.000001577 0.000000082 36 1 0.000000372 -0.000000555 0.000000399 37 1 -0.000001571 0.000000182 -0.000000810 38 1 -0.000001575 0.000000047 -0.000000750 39 1 -0.000001538 -0.000000115 -0.000000658 40 1 0.000000173 -0.000000649 0.000000352 41 1 0.000000124 -0.000000498 0.000000262 42 1 0.000000609 -0.000000864 0.000000627 43 1 -0.000000142 -0.000001023 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 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 0.000000120 RMS 0.000000029 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 Trust test= 0.00D+00 RLast= 8.52D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-2.28538260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178883D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00001 0.00001 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00001 -0.00001 -0.81323 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00001 -0.00001 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80587 D53 0.03128 -0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04261 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00002 -0.00002 -0.09143 D76 3.02310 -0.00000 0.00000 -0.00002 -0.00002 3.02308 D77 1.24750 -0.00000 0.00000 -0.00002 -0.00002 1.24748 D78 -1.92117 -0.00000 0.00000 -0.00002 -0.00002 -1.92119 D79 -2.68798 -0.00000 0.00000 -0.00001 -0.00001 -2.68800 D80 0.42653 -0.00000 0.00000 -0.00001 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14003 -0.00000 0.00000 -0.00001 -0.00001 3.14002 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14152 -0.00000 0.00000 -0.00009 -0.00009 3.14158 D86 0.00007 -0.00000 0.00000 -0.00009 -0.00009 -0.00002 D87 -0.00060 -0.00000 0.00000 -0.00010 -0.00010 -0.00070 D88 3.14098 -0.00000 0.00000 -0.00010 -0.00010 3.14088 D89 -3.14148 -0.00000 0.00000 -0.00001 -0.00001 -3.14149 D90 0.00030 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D91 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14130 D93 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00001 0.00001 3.14118 D100 -0.00028 -0.00000 0.00000 0.00001 0.00001 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.043669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732428 5.276450 7.318763 2 9 0 -1.124402 7.878655 3.771709 3 9 0 3.833911 9.718406 3.960064 4 8 0 3.139083 5.677528 4.877593 5 1 0 3.376427 5.429727 3.957989 6 7 0 5.319179 7.406066 0.969679 7 7 0 4.495514 6.001715 2.519284 8 7 0 4.997237 7.113011 3.110260 9 7 0 2.016826 7.547596 8.471755 10 7 0 -0.447628 9.373939 15.437976 11 6 0 4.708909 6.227695 1.237378 12 6 0 5.478525 7.936214 2.169409 13 6 0 4.933964 7.260264 4.555051 14 6 0 3.530271 6.987464 5.059170 15 6 0 2.380716 8.044583 4.920315 16 6 0 1.044449 7.520378 4.566162 17 6 0 0.090670 8.348000 4.105402 18 6 0 0.283284 9.778560 4.194078 19 6 0 1.558768 10.217505 4.182663 20 6 0 2.589518 9.395960 4.384054 21 6 0 3.039304 7.615332 6.291254 22 6 0 2.290181 6.928059 7.363102 23 6 0 1.089546 5.482300 8.895304 24 6 0 1.332979 6.743736 9.357240 25 6 0 0.942548 7.293533 10.668606 26 6 0 0.246885 6.522320 11.606529 27 6 0 -0.112789 7.051952 12.832768 28 6 0 0.221336 8.374056 13.142964 29 6 0 0.916028 9.154747 12.215163 30 6 0 1.270576 8.614364 10.991028 31 6 0 -0.148895 8.927344 14.412713 32 1 0 4.414288 5.518369 0.477295 33 1 0 5.925169 8.892217 2.399031 34 1 0 0.837595 6.466752 4.694171 35 1 0 -0.579378 10.398756 4.431425 36 1 0 3.646297 8.420506 6.691193 37 1 0 0.579825 4.667498 9.386907 38 1 0 -0.019868 5.496021 11.383239 39 1 0 -0.651496 6.446421 13.552190 40 1 0 1.174816 10.179358 12.455859 41 1 0 1.808620 9.212715 10.266922 42 1 0 5.278472 8.256980 4.810779 43 1 0 5.595314 6.522942 5.016564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245430 0.000000 3 F 5.952148 5.291978 0.000000 4 O 2.845848 4.923946 4.201588 0.000000 5 H 3.744465 5.127320 4.313011 0.981533 0.000000 6 N 7.596770 7.042333 4.061446 4.797129 4.075561 7 N 5.585306 6.055983 4.040713 2.739821 1.910340 8 N 5.634131 6.204692 2.977177 2.938846 2.485783 9 N 2.562885 5.662804 5.326310 4.204119 5.167975 10 N 9.352203 11.781158 12.255314 11.749454 12.726756 11 C 6.837217 6.570846 4.512616 4.002274 3.132728 12 C 6.900973 6.794801 3.014533 4.231892 3.728312 13 C 4.671558 6.140019 2.758004 2.414681 2.476544 14 C 3.356421 4.910983 2.959439 1.379104 1.913847 15 C 3.719595 3.692246 2.415687 2.485939 2.958882 16 C 3.617366 2.337399 3.602746 2.807236 3.190425 17 C 4.738721 1.344633 3.988858 4.125593 4.397072 18 C 5.668569 2.402002 3.558839 5.043931 5.341874 19 C 5.854853 3.583086 2.339856 4.857130 5.126127 20 C 5.130057 4.058372 1.353608 3.791087 4.065927 21 C 2.869507 4.873796 3.238637 2.400725 3.214754 22 C 1.743808 5.045901 4.663669 2.908989 3.875528 23 C 1.714980 6.074151 7.059230 4.514501 5.441476 24 C 2.543202 6.206844 6.650777 4.946316 5.920659 25 C 3.989234 7.223700 7.697047 6.400943 7.377663 26 C 4.705738 8.068734 9.030512 7.372724 8.335943 27 C 6.079596 9.154757 10.070318 8.703363 9.673052 28 C 6.767562 9.480340 9.959098 9.170653 10.148272 29 C 6.299400 8.779731 8.773734 8.418608 9.386706 30 C 4.984026 7.641711 7.564658 7.034942 8.002509 31 C 8.197105 10.736960 11.213670 10.596727 11.574215 32 H 7.352318 6.863032 5.486969 4.584114 3.633215 33 H 7.406525 7.253138 2.737293 4.923390 4.573322 34 H 3.017620 2.587245 4.482195 2.439952 2.839551 35 H 6.318163 2.661425 4.490231 6.026276 6.368970 36 H 3.733876 5.619303 3.029655 3.327212 4.060540 37 H 2.444696 6.689272 8.096380 5.282412 6.154277 38 H 4.431560 8.051853 9.369295 7.234318 8.165387 39 H 6.775511 9.896097 11.083035 9.497807 10.454976 40 H 7.123146 9.273300 8.914135 9.030777 9.980976 41 H 4.918499 7.250526 6.643342 6.581227 7.521412 42 H 5.267634 6.497661 2.224014 3.351869 3.512604 43 H 4.666449 6.967224 3.798648 2.601367 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630653 6.149581 0.000000 10 N 15.699052 14.237246 13.664953 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831070 15.431971 12 C 1.321287 2.197956 1.339590 7.200969 14.602781 13 C 3.608953 2.433214 1.453653 4.892118 12.323442 14 C 4.483231 2.890400 2.442540 3.774917 11.368314 15 C 4.964856 3.796134 3.315164 3.604461 10.972143 16 C 5.587583 4.290210 4.232037 4.024912 11.129165 17 C 6.169060 5.236743 5.156540 4.838984 11.391644 18 C 6.433173 5.900201 5.522787 5.126489 11.274893 19 C 5.689301 5.400389 4.755103 5.072923 11.463826 20 C 4.802987 4.316374 3.554085 4.522580 11.463593 21 C 5.793167 4.353397 3.768893 2.409281 9.945548 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187285 7.247347 7.169100 2.303191 7.766230 24 C 9.310190 7.570327 7.251752 1.377650 6.860313 25 C 10.641276 8.983530 8.579143 2.458612 5.385868 26 C 11.817434 10.044894 9.751992 3.743086 4.826393 27 C 13.052377 11.344929 10.983773 4.878459 3.505831 28 C 13.233060 11.694408 11.182782 5.072180 2.591208 29 C 12.202726 10.805758 10.184509 4.219928 3.506299 30 C 10.875597 9.433801 8.845822 2.835775 4.827477 31 C 14.592096 13.098988 12.550694 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196470 33 H 2.149166 3.226977 2.128962 7.345824 14.520975 34 H 5.902436 4.280977 4.497672 4.102311 11.204146 35 H 7.465444 6.981746 6.606076 5.585128 11.054944 36 H 6.046763 4.896585 4.044461 2.566622 9.704405 37 H 10.040466 8.017294 8.055455 3.346257 7.734448 38 H 11.857316 9.960628 9.809597 4.102905 5.626911 39 H 13.960282 12.182549 11.890603 5.843231 3.488282 40 H 12.521950 11.278974 10.552422 4.848529 3.489133 41 H 10.100828 8.806578 8.111341 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954221 12.123248 43 H 4.151317 2.778065 2.083235 5.078763 12.379466 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144351 2.695858 1.567883 0.000000 16 C 5.116649 5.057507 3.898219 2.589665 1.478453 17 C 5.835185 5.739914 4.984260 3.819893 2.449583 18 C 6.398193 5.872312 5.301032 4.368241 2.816615 19 C 5.875089 4.962054 4.502876 3.884361 2.437482 20 C 4.942802 3.921973 3.175982 2.672387 1.468807 21 C 5.500435 4.800247 2.594265 1.467412 1.580338 22 C 6.623084 6.177083 3.871059 2.617146 2.687384 23 C 8.502895 8.397767 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024525 4.833311 4.740913 25 C 10.211246 9.655282 7.301237 6.185124 5.972876 26 C 11.292287 10.882481 8.499212 7.339270 7.181642 27 C 12.584961 12.072777 9.697098 8.585154 8.355226 28 C 12.903029 12.175740 9.859089 8.844174 8.507845 29 C 11.977702 11.100377 8.854953 7.920835 7.522804 30 C 10.613765 9.797330 7.528333 6.552859 6.197630 31 C 14.299504 13.511058 11.215530 10.236609 9.863256 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054623 4.431536 34 H 5.195540 5.483792 4.174836 2.766743 2.218539 35 H 7.454238 6.919466 6.345262 5.377749 3.813568 36 H 5.973413 4.902869 2.750881 2.174988 2.208851 37 H 9.268138 9.315259 7.001985 5.728584 5.882037 38 H 11.217628 11.003706 8.618420 7.404171 7.350331 39 H 13.432661 13.014006 10.621121 9.482157 9.287502 40 H 12.408053 11.373859 9.223615 8.393293 7.924386 41 H 9.942569 8.981502 6.797448 5.919164 5.502548 42 H 4.148686 2.668286 1.085139 2.174760 2.907594 43 H 3.892959 3.180765 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742885 4.083301 3.661891 2.647708 22 C 3.118583 4.179317 4.711232 4.633640 3.880061 23 C 4.785108 5.670375 6.419458 6.697113 6.157762 24 C 4.862185 5.630168 6.080317 6.236529 5.774579 25 C 6.107509 6.701735 6.966312 7.141204 6.828493 26 C 7.155347 7.721685 8.096225 8.395786 8.118490 27 C 8.360346 8.825421 9.067427 9.361578 9.174836 28 C 8.658395 9.038544 9.058644 9.245216 9.130777 29 C 7.822715 8.191476 8.070150 8.127953 8.011556 30 C 6.521260 6.991064 6.966249 7.000496 6.782522 31 C 10.017893 10.326359 10.263131 10.451533 10.406369 32 H 5.664159 6.313766 7.002064 6.630658 5.798988 33 H 5.513604 6.103216 5.986541 4.899305 3.914159 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397051 4.403380 3.725548 2.718674 37 H 5.620888 6.455979 7.292213 7.671054 7.171176 38 H 7.190503 7.817476 8.373535 8.754017 8.426567 39 H 9.207514 9.664814 9.977536 10.338974 10.161628 40 H 8.326733 8.617388 8.319405 8.282189 8.232202 41 H 5.995550 6.454721 6.286992 6.171729 5.937299 42 H 4.304576 5.236328 5.258083 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050861 9.478893 10.911783 33 H 5.010794 6.458565 8.787056 8.609347 9.786122 34 H 2.952530 3.073435 4.322285 4.697482 6.032285 35 H 4.929632 5.373531 6.847121 6.424946 7.131697 36 H 1.084757 2.125538 4.475280 3.907787 4.939650 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148526 6.475283 6.207022 7.351367 43 H 3.057996 4.073605 6.035686 6.087504 7.361224 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247793 13.643862 12.776487 11.402048 33 H 11.074175 12.194523 12.175151 11.023469 9.775728 34 H 6.937775 8.214770 8.683300 7.987289 6.667092 35 H 8.197047 9.055461 8.979503 8.023115 7.045195 36 H 6.270538 7.329571 7.304647 6.205459 4.916321 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631809 9.740128 9.747494 8.640706 7.374716 43 H 8.487245 9.693056 9.916887 8.980086 7.666265 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073616 5.610188 6.085553 0.000000 35 H 10.098340 8.024339 6.979213 4.187779 0.000000 36 H 8.618714 6.901068 4.882461 3.961573 5.184241 37 H 6.628427 9.736954 9.759681 5.032449 7.664716 38 H 4.579120 11.772929 11.295735 6.813311 8.525115 39 H 2.673591 14.052628 13.176776 8.982334 9.940549 40 H 2.673766 13.255376 11.196535 8.610515 8.216866 41 H 4.593570 10.783065 8.885517 6.287985 6.415782 42 H 11.050015 5.198643 2.576485 4.789562 6.248642 43 H 11.272298 4.796765 3.545948 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633904 2.243083 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514074 6.336645 4.950902 4.297927 0.000000 41 H 4.097620 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476805 8.882147 10.717039 8.887226 43 H 3.194338 6.906352 8.550988 10.577590 9.394323 41 42 43 41 H 0.000000 42 H 6.536268 0.000000 43 H 7.010006 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201950 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3969816378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000051 -0.000043 0.000027 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1934 34. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001061 -0.000000003 -0.000000484 2 9 0.000000519 0.000001859 -0.000000469 3 9 0.000001418 -0.000000066 0.000000653 4 8 -0.000000406 -0.000000032 -0.000000400 5 1 -0.000000397 0.000000040 -0.000000115 6 7 0.000000906 0.000000005 0.000000243 7 7 0.000000040 -0.000000100 0.000000068 8 7 0.000000406 -0.000000382 0.000000251 9 7 -0.000000223 -0.000000271 -0.000000003 10 7 -0.000000613 -0.000000652 -0.000000345 11 6 0.000000340 -0.000000060 0.000000401 12 6 0.000000899 -0.000000572 0.000000720 13 6 0.000000157 -0.000000663 0.000000397 14 6 -0.000000121 -0.000000216 0.000000140 15 6 0.000000644 0.000000212 -0.000000027 16 6 0.000000279 0.000001007 -0.000000153 17 6 0.000000930 0.000001310 -0.000000166 18 6 0.000001318 0.000001268 0.000000159 19 6 0.000001418 0.000000988 0.000000361 20 6 0.000001054 0.000000118 0.000000435 21 6 0.000000150 -0.000000238 0.000000301 22 6 -0.000000275 -0.000000122 -0.000000122 23 6 -0.000001044 0.000000134 -0.000000672 24 6 -0.000000786 -0.000000080 -0.000000266 25 6 -0.000000698 -0.000000151 -0.000000234 26 6 -0.000001123 -0.000000098 -0.000000603 27 6 -0.000001154 -0.000000009 -0.000000326 28 6 -0.000000743 -0.000000448 -0.000000138 29 6 -0.000000268 -0.000000453 0.000000234 30 6 -0.000000282 -0.000000593 0.000000005 31 6 -0.000000637 -0.000000457 0.000000044 32 1 0.000000199 0.000000345 -0.000000057 33 1 0.000001218 -0.000000649 0.000000866 34 1 -0.000000082 0.000000974 -0.000000469 35 1 0.000001570 0.000001583 0.000000110 36 1 0.000000314 -0.000000507 0.000000399 37 1 -0.000001596 0.000000150 -0.000000817 38 1 -0.000001569 0.000000006 -0.000000747 39 1 -0.000001512 -0.000000116 -0.000000688 40 1 0.000000139 -0.000000688 0.000000315 41 1 0.000000130 -0.000000465 0.000000219 42 1 0.000000597 -0.000000848 0.000000630 43 1 -0.000000058 -0.000001062 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001859 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 0.000000278 RMS 0.000000050 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= 6.82D-12 DEPred=-2.04D-11 R=-3.34D-01 Trust test=-3.34D-01 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-2.73755488D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63455 0.36545 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81323 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00001 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00001 2.32128 D52 -0.80587 -0.00000 -0.00000 -0.00000 -0.00001 -0.80588 D53 0.03127 -0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00001 3.04261 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 0.00000 0.00001 -0.09143 D76 3.02308 0.00000 0.00001 0.00000 0.00001 3.02309 D77 1.24748 0.00000 0.00001 -0.00000 0.00001 1.24749 D78 -1.92119 0.00000 0.00001 0.00000 0.00001 -1.92118 D79 -2.68800 -0.00000 0.00001 -0.00000 0.00000 -2.68799 D80 0.42652 0.00000 0.00001 -0.00000 0.00000 0.42652 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 3.14158 0.00000 0.00003 -0.00000 0.00003 -3.14157 D86 -0.00002 0.00000 0.00003 -0.00000 0.00003 0.00001 D87 -0.00070 0.00000 0.00004 -0.00000 0.00003 -0.00067 D88 3.14088 0.00000 0.00004 -0.00000 0.00003 3.14092 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00028 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.054951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732434 5.276444 7.318762 2 9 0 -1.124402 7.878681 3.771736 3 9 0 3.833923 9.718403 3.960067 4 8 0 3.139078 5.677525 4.877587 5 1 0 3.376421 5.429724 3.957983 6 7 0 5.319170 7.406064 0.969672 7 7 0 4.495508 6.001710 2.519277 8 7 0 4.997235 7.113004 3.110254 9 7 0 2.016835 7.547590 8.471756 10 7 0 -0.447656 9.373950 15.437959 11 6 0 4.708898 6.227693 1.237371 12 6 0 5.478520 7.936209 2.169403 13 6 0 4.933966 7.260254 4.555045 14 6 0 3.530273 6.987457 5.059167 15 6 0 2.380725 8.044583 4.920319 16 6 0 1.044453 7.520387 4.566172 17 6 0 0.090675 8.348018 4.105423 18 6 0 0.283297 9.778576 4.194107 19 6 0 1.558784 10.217514 4.182685 20 6 0 2.589531 9.395962 4.384063 21 6 0 3.039314 7.615324 6.291256 22 6 0 2.290190 6.928052 7.363103 23 6 0 1.089550 5.482296 8.895303 24 6 0 1.332984 6.743731 9.357239 25 6 0 0.942550 7.293530 10.668603 26 6 0 0.246915 6.522308 11.606540 27 6 0 -0.112767 7.051943 12.832775 28 6 0 0.221323 8.374060 13.142955 29 6 0 0.915987 9.154760 12.215141 30 6 0 1.270542 8.614374 10.991009 31 6 0 -0.148916 8.927352 14.412699 32 1 0 4.414275 5.518370 0.477286 33 1 0 5.925166 8.892211 2.399026 34 1 0 0.837594 6.466762 4.694174 35 1 0 -0.579359 10.398775 4.431465 36 1 0 3.646312 8.420494 6.691195 37 1 0 0.579823 4.667496 9.386904 38 1 0 -0.019808 5.495997 11.383264 39 1 0 -0.651451 6.446404 13.552208 40 1 0 1.174748 10.179381 12.455824 41 1 0 1.808565 9.212732 10.266894 42 1 0 5.278479 8.256968 4.810775 43 1 0 5.595315 6.522928 5.016554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952150 5.291978 0.000000 4 O 2.845849 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313013 0.981533 0.000000 6 N 7.596769 7.042340 4.061445 4.797128 4.075560 7 N 5.585307 6.055994 4.040715 2.739821 1.910340 8 N 5.634130 6.204697 2.977177 2.938845 2.485782 9 N 2.562885 5.662788 5.326310 4.204120 5.167976 10 N 9.352203 11.781111 12.255308 11.749455 12.726757 11 C 6.837218 6.570858 4.512617 4.002274 3.132728 12 C 6.900972 6.794804 3.014531 4.231891 3.728311 13 C 4.671557 6.140021 2.758006 2.414681 2.476544 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958883 16 C 3.617369 2.337399 3.602746 2.807237 3.190430 17 C 4.738722 1.344633 3.988858 4.125595 4.397079 18 C 5.668567 2.402002 3.558839 5.043932 5.341880 19 C 5.854854 3.583086 2.339856 4.857132 5.126132 20 C 5.130059 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045894 4.663671 2.908990 3.875529 23 C 1.714979 6.074140 7.059231 4.514502 5.441477 24 C 2.543202 6.206827 6.650777 4.946318 5.920660 25 C 3.989234 7.223674 7.697046 6.400944 7.377664 26 C 4.705739 8.068730 9.030515 7.372725 8.335944 27 C 6.079597 9.154743 10.070319 8.703364 9.673053 28 C 6.767562 9.480301 9.959094 9.170655 10.148274 29 C 6.299400 8.779672 8.773727 8.418610 9.386708 30 C 4.984026 7.641656 7.564651 7.034945 8.002510 31 C 8.197106 10.736917 11.213665 10.596729 11.574217 32 H 7.352319 6.863047 5.486971 4.584114 3.633214 33 H 7.406523 7.253136 2.737287 4.923389 4.573321 34 H 3.017625 2.587245 4.482195 2.439952 2.839554 35 H 6.318160 2.661426 4.490231 6.026276 6.368975 36 H 3.733875 5.619299 3.029658 3.327213 4.060541 37 H 2.444696 6.689260 8.096381 5.282413 6.154278 38 H 4.431561 8.051873 9.369301 7.234318 8.165388 39 H 6.775511 9.896096 11.083037 9.497807 10.454977 40 H 7.123146 9.273224 8.914124 9.030780 9.980977 41 H 4.918499 7.250452 6.643330 6.581230 7.521414 42 H 5.267633 6.497661 2.224015 3.351869 3.512604 43 H 4.666448 6.967226 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149581 0.000000 10 N 15.699051 14.237248 13.664957 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602782 13 C 3.608953 2.433214 1.453653 4.892120 12.323449 14 C 4.483230 2.890401 2.442540 3.774918 11.368315 15 C 4.964854 3.796135 3.315162 3.604458 10.972133 16 C 5.587583 4.290215 4.232038 4.024904 11.129144 17 C 6.169065 5.236752 5.156544 4.838970 11.391607 18 C 6.433180 5.900211 5.522791 5.126473 11.274849 19 C 5.689307 5.400396 4.755107 5.072912 11.463795 20 C 4.802988 4.316379 3.554086 4.522575 11.463577 21 C 5.793167 4.353398 3.768893 2.409281 9.945548 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187284 7.247348 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983531 8.579144 2.458612 5.385868 26 C 11.817434 10.044894 9.751991 3.743086 4.826393 27 C 13.052377 11.344930 10.983773 4.878459 3.505831 28 C 13.233059 11.694410 11.182785 5.072180 2.591208 29 C 12.202726 10.805761 10.184513 4.219928 3.506298 30 C 10.875596 9.433804 8.845827 2.835775 4.827477 31 C 14.592095 13.098990 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196469 33 H 2.149166 3.226977 2.128962 7.345822 14.520975 34 H 5.902434 4.280979 4.497671 4.102307 11.204130 35 H 7.465452 6.981756 6.606079 5.585107 11.054887 36 H 6.046763 4.896586 4.044461 2.566623 9.704408 37 H 10.040466 8.017295 8.055456 3.346257 7.734448 38 H 11.857316 9.960627 9.809594 4.102905 5.626911 39 H 13.960281 12.182549 11.890602 5.843231 3.488282 40 H 12.521949 11.278978 10.552429 4.848529 3.489133 41 H 10.100827 8.806582 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123255 43 H 4.151317 2.778063 2.083235 5.078767 12.379480 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144348 2.695856 1.567883 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835194 5.739916 4.984261 3.819894 2.449582 18 C 6.398203 5.872315 5.301032 4.368240 2.816614 19 C 5.875098 4.962055 4.502877 3.884361 2.437483 20 C 4.942805 3.921971 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580338 22 C 6.623085 6.177082 3.871059 2.617146 2.687383 23 C 8.502895 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024527 4.833311 4.740910 25 C 10.211246 9.655282 7.301240 6.185125 5.972872 26 C 11.292288 10.882479 8.499211 7.339270 7.181644 27 C 12.584961 12.072776 9.697098 8.585154 8.355225 28 C 12.903029 12.175741 9.859095 8.844175 8.507838 29 C 11.977702 11.100379 8.854963 7.920836 7.522790 30 C 10.613765 9.797332 7.528343 6.552861 6.197616 31 C 14.299504 13.511058 11.215536 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054621 4.431530 34 H 5.195541 5.483788 4.174835 2.766743 2.218538 35 H 7.454249 6.919469 6.345261 5.377748 3.813567 36 H 5.973414 4.902869 2.750881 2.174988 2.208851 37 H 9.268138 9.315258 7.001986 5.728584 5.882035 38 H 11.217629 11.003703 8.618414 7.404170 7.350340 39 H 13.432661 13.014004 10.621119 9.482156 9.287506 40 H 12.408052 11.373862 9.223629 8.393295 7.924366 41 H 9.942569 8.981505 6.797464 5.919167 5.502526 42 H 4.148686 2.668286 1.085139 2.174759 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647708 22 C 3.118581 4.179312 4.711225 4.633635 3.880059 23 C 4.785105 5.670367 6.419448 6.697107 6.157760 24 C 4.862177 5.630154 6.080300 6.236518 5.774574 25 C 6.107497 6.701714 6.966288 7.141188 6.828485 26 C 7.155348 7.721682 8.096219 8.395783 8.118491 27 C 8.360343 8.825411 9.067413 9.361569 9.174833 28 C 8.658378 9.038513 9.058608 9.245191 9.130765 29 C 7.822685 8.191428 8.070094 8.127913 8.011535 30 C 6.521231 6.991017 6.966196 7.000458 6.782502 31 C 10.017873 10.326324 10.263090 10.451504 10.406355 32 H 5.664164 6.313778 7.002077 6.630669 5.798993 33 H 5.513600 6.103213 5.986538 4.899302 3.914154 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403374 3.725544 2.718673 37 H 5.620883 6.455970 7.292201 7.671047 7.171173 38 H 7.190518 7.817493 8.373549 8.754028 8.426576 39 H 9.207517 9.664814 9.977533 10.338973 10.161630 40 H 8.326694 8.617325 8.319333 8.282135 8.232173 41 H 5.995509 6.454657 6.286920 6.171675 5.937270 42 H 4.304574 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342575 9.050862 9.478893 10.911783 33 H 5.010791 6.458563 8.787054 8.609345 9.786121 34 H 2.952530 3.073435 4.322284 4.697478 6.032277 35 H 4.929626 5.373521 6.847107 6.424924 7.131665 36 H 1.084757 2.125538 4.475280 3.907788 4.939651 37 H 4.931716 3.482993 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207024 7.351371 43 H 3.057996 4.073607 6.035688 6.087509 7.361231 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643862 12.776485 11.402046 33 H 11.074172 12.194521 12.175151 11.023471 9.775729 34 H 6.937779 8.214770 8.683287 7.987266 6.667069 35 H 8.197037 9.055441 8.979455 8.023044 7.045129 36 H 6.270536 7.329571 7.304650 6.205465 4.916327 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631807 9.740128 9.747500 8.640717 7.374726 43 H 8.487243 9.693058 9.916898 8.980106 7.666285 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073601 5.610190 6.085548 0.000000 35 H 10.098287 8.024354 6.979211 4.187780 0.000000 36 H 8.618717 6.901069 4.882459 3.961573 5.184233 37 H 6.628427 9.736955 9.759679 5.032447 7.664701 38 H 4.579120 11.772932 11.295730 6.813329 8.525130 39 H 2.673591 14.052629 13.176772 8.982340 9.940542 40 H 2.673766 13.255373 11.196538 8.610483 8.216773 41 H 4.593569 10.783063 8.885521 6.287952 6.415692 42 H 11.050022 5.198643 2.576485 4.789561 6.248638 43 H 11.272311 4.796764 3.545950 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514082 6.336646 4.950902 4.297927 0.000000 41 H 4.097630 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882140 10.717036 8.887241 43 H 3.194338 6.906356 8.550976 10.577586 9.394350 41 42 43 41 H 0.000000 42 H 6.536285 0.000000 43 H 7.010035 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974310044 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000017 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1970 742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000957 0.000000057 -0.000000601 2 9 0.000000564 0.000001920 -0.000000480 3 9 0.000001324 -0.000000105 0.000000655 4 8 -0.000000450 -0.000000067 -0.000000227 5 1 -0.000000397 0.000000105 -0.000000181 6 7 0.000000823 -0.000000225 0.000000641 7 7 -0.000000026 -0.000000285 0.000000037 8 7 0.000000460 -0.000000367 0.000000489 9 7 -0.000000314 -0.000000361 -0.000000116 10 7 -0.000000664 -0.000000524 0.000000002 11 6 0.000000456 0.000000228 0.000000041 12 6 0.000000914 -0.000000426 0.000000293 13 6 0.000000276 -0.000000659 0.000000435 14 6 0.000000012 -0.000000231 0.000000115 15 6 0.000000420 0.000000387 0.000000104 16 6 0.000000382 0.000000919 -0.000000192 17 6 0.000000850 0.000001294 -0.000000147 18 6 0.000001240 0.000001266 0.000000111 19 6 0.000001596 0.000000829 0.000000368 20 6 0.000001120 0.000000171 0.000000489 21 6 0.000000079 -0.000000221 0.000000189 22 6 -0.000000357 -0.000000018 0.000000017 23 6 -0.000001198 0.000000039 -0.000000531 24 6 -0.000000631 0.000000058 -0.000000329 25 6 -0.000000724 -0.000000228 -0.000000255 26 6 -0.000001175 -0.000000117 -0.000000524 27 6 -0.000001188 -0.000000232 -0.000000466 28 6 -0.000000675 -0.000000382 -0.000000159 29 6 -0.000000190 -0.000000494 0.000000069 30 6 -0.000000235 -0.000000430 0.000000043 31 6 -0.000000649 -0.000000525 -0.000000177 32 1 0.000000187 0.000000309 0.000000004 33 1 0.000001247 -0.000000670 0.000000880 34 1 -0.000000096 0.000000990 -0.000000433 35 1 0.000001527 0.000001587 0.000000085 36 1 0.000000360 -0.000000584 0.000000377 37 1 -0.000001586 0.000000136 -0.000000788 38 1 -0.000001584 0.000000042 -0.000000755 39 1 -0.000001549 -0.000000115 -0.000000672 40 1 0.000000181 -0.000000662 0.000000347 41 1 0.000000134 -0.000000515 0.000000269 42 1 0.000000614 -0.000000846 0.000000626 43 1 -0.000000122 -0.000001049 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000037 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 6.37D-12 DEPred=-8.05D-12 R=-7.90D-01 Trust test=-7.90D-01 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.91897366D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26595 0.73405 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32128 0.00000 0.00000 -0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 -0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 -0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09143 -0.00000 -0.00001 0.00001 0.00000 -0.09142 D76 3.02309 -0.00000 -0.00001 0.00001 0.00000 3.02309 D77 1.24749 -0.00000 -0.00000 0.00001 0.00000 1.24749 D78 -1.92118 -0.00000 -0.00000 0.00001 0.00000 -1.92118 D79 -2.68799 -0.00000 -0.00000 0.00001 0.00000 -2.68799 D80 0.42652 -0.00000 -0.00000 0.00001 0.00000 0.42652 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 -0.00002 -0.00000 -0.00003 3.14159 D86 0.00001 -0.00000 -0.00002 -0.00000 -0.00003 -0.00002 D87 -0.00067 -0.00000 -0.00002 -0.00000 -0.00003 -0.00069 D88 3.14092 -0.00000 -0.00003 -0.00000 -0.00003 3.14089 D89 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.820661D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732448 5.276440 7.318768 2 9 0 -1.124405 7.878670 3.771746 3 9 0 3.833917 9.718405 3.960065 4 8 0 3.139084 5.677524 4.877587 5 1 0 3.376426 5.429724 3.957984 6 7 0 5.319165 7.406068 0.969669 7 7 0 4.495508 6.001712 2.519275 8 7 0 4.997233 7.113008 3.110251 9 7 0 2.016837 7.547590 8.471756 10 7 0 -0.447664 9.373953 15.437955 11 6 0 4.708896 6.227696 1.237368 12 6 0 5.478515 7.936214 2.169399 13 6 0 4.933967 7.260258 4.555043 14 6 0 3.530276 6.987458 5.059167 15 6 0 2.380725 8.044581 4.920321 16 6 0 1.044453 7.520382 4.566176 17 6 0 0.090673 8.348010 4.105429 18 6 0 0.283292 9.778568 4.194112 19 6 0 1.558777 10.217510 4.182687 20 6 0 2.589526 9.395960 4.384064 21 6 0 3.039318 7.615324 6.291256 22 6 0 2.290196 6.928051 7.363104 23 6 0 1.089562 5.482293 8.895307 24 6 0 1.332989 6.743731 9.357240 25 6 0 0.942551 7.293531 10.668603 26 6 0 0.246892 6.522317 11.606528 27 6 0 -0.112791 7.051953 12.832763 28 6 0 0.221320 8.374062 13.142952 29 6 0 0.916007 9.154754 12.215148 30 6 0 1.270564 8.614367 10.991018 31 6 0 -0.148921 8.927355 14.412696 32 1 0 4.414273 5.518371 0.477285 33 1 0 5.925159 8.892217 2.399021 34 1 0 0.837597 6.466756 4.694180 35 1 0 -0.579365 10.398766 4.431471 36 1 0 3.646315 8.420496 6.691194 37 1 0 0.579841 4.667491 9.386910 38 1 0 -0.019849 5.496013 11.383244 39 1 0 -0.651494 6.446421 13.552187 40 1 0 1.174784 10.179369 12.455839 41 1 0 1.808605 9.212719 10.266910 42 1 0 5.278478 8.256973 4.810771 43 1 0 5.595319 6.522934 5.016550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845849 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313013 0.981533 0.000000 6 N 7.596769 7.042341 4.061444 4.797128 4.075561 7 N 5.585306 6.055995 4.040715 2.739821 1.910340 8 N 5.634130 6.204697 2.977177 2.938845 2.485782 9 N 2.562885 5.662782 5.326309 4.204121 5.167976 10 N 9.352203 11.781099 12.255307 11.749456 12.726757 11 C 6.837218 6.570859 4.512617 4.002273 3.132728 12 C 6.900972 6.794805 3.014530 4.231891 3.728311 13 C 4.671556 6.140021 2.758006 2.414681 2.476544 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958884 16 C 3.617371 2.337399 3.602746 2.807237 3.190431 17 C 4.738724 1.344633 3.988858 4.125595 4.397079 18 C 5.668570 2.402002 3.558839 5.043932 5.341880 19 C 5.854856 3.583086 2.339856 4.857132 5.126133 20 C 5.130060 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045893 4.663671 2.908990 3.875529 23 C 1.714979 6.074138 7.059231 4.514502 5.441477 24 C 2.543202 6.206820 6.650776 4.946318 5.920660 25 C 3.989234 7.223665 7.697044 6.400945 7.377665 26 C 4.705739 8.068703 9.030511 7.372726 8.335945 27 C 6.079597 9.154718 10.070315 8.703365 9.673054 28 C 6.767562 9.480290 9.959093 9.170655 10.148274 29 C 6.299400 8.779676 8.773728 8.418611 9.386708 30 C 4.984026 7.641663 7.564653 7.034944 8.002511 31 C 8.197106 10.736905 11.213664 10.596729 11.574217 32 H 7.352319 6.863048 5.486971 4.584114 3.633214 33 H 7.406522 7.253137 2.737286 4.923389 4.573321 34 H 3.017626 2.587245 4.482195 2.439952 2.839555 35 H 6.318163 2.661426 4.490231 6.026277 6.368976 36 H 3.733875 5.619299 3.029658 3.327213 4.060541 37 H 2.444696 6.689260 8.096381 5.282413 6.154278 38 H 4.431561 8.051832 9.369295 7.234320 8.165389 39 H 6.775511 9.896060 11.083032 9.497808 10.454978 40 H 7.123146 9.273239 8.914127 9.030780 9.980977 41 H 4.918499 7.250475 6.643335 6.581229 7.521414 42 H 5.267632 6.497661 2.224015 3.351869 3.512604 43 H 4.666447 6.967226 3.798649 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699050 14.237248 13.664958 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602783 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483230 2.890401 2.442540 3.774918 11.368316 15 C 4.964854 3.796135 3.315162 3.604456 10.972130 16 C 5.587584 4.290215 4.232038 4.024900 11.129138 17 C 6.169066 5.236752 5.156544 4.838965 11.391598 18 C 6.433180 5.900211 5.522790 5.126468 11.274840 19 C 5.689306 5.400396 4.755106 5.072909 11.463789 20 C 4.802987 4.316378 3.554086 4.522573 11.463574 21 C 5.793167 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187284 7.247348 7.169100 2.303191 7.766230 24 C 9.310190 7.570329 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579145 2.458612 5.385868 26 C 11.817434 10.044896 9.751994 3.743085 4.826393 27 C 13.052377 11.344931 10.983775 4.878459 3.505831 28 C 13.233059 11.694411 11.182786 5.072180 2.591208 29 C 12.202726 10.805760 10.184513 4.219928 3.506298 30 C 10.875596 9.433803 8.845825 2.835775 4.827477 31 C 14.592095 13.098991 12.550698 6.472173 1.157521 32 H 2.150504 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345822 14.520976 34 H 5.902435 4.280980 4.497671 4.102302 11.204124 35 H 7.465452 6.981756 6.606079 5.585102 11.054876 36 H 6.046763 4.896586 4.044461 2.566624 9.704409 37 H 10.040466 8.017295 8.055456 3.346257 7.734448 38 H 11.857316 9.960629 9.809598 4.102905 5.626910 39 H 13.960281 12.182551 11.890605 5.843231 3.488282 40 H 12.521949 11.278977 10.552427 4.848529 3.489132 41 H 10.100827 8.806580 8.111345 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123258 43 H 4.151317 2.778063 2.083235 5.078770 12.379485 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144348 2.695856 1.567883 0.000000 16 C 5.116654 5.057506 3.898219 2.589665 1.478453 17 C 5.835195 5.739916 4.984261 3.819894 2.449582 18 C 6.398203 5.872315 5.301032 4.368240 2.816614 19 C 5.875098 4.962055 4.502877 3.884361 2.437483 20 C 4.942805 3.921971 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580338 22 C 6.623085 6.177082 3.871059 2.617146 2.687383 23 C 8.502895 8.397766 6.064528 4.789423 4.902340 24 C 8.808822 8.382867 6.024528 4.833311 4.740908 25 C 10.211246 9.655282 7.301242 6.185125 5.972869 26 C 11.292287 10.882481 8.499216 7.339271 7.181636 27 C 12.584961 12.072777 9.697104 8.585155 8.355218 28 C 12.903029 12.175741 9.859097 8.844175 8.507835 29 C 11.977702 11.100378 8.854962 7.920836 7.522792 30 C 10.613765 9.797331 7.528340 6.552860 6.197618 31 C 14.299503 13.511059 11.215538 10.236610 9.863244 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195542 5.483789 4.174835 2.766742 2.218538 35 H 7.454249 6.919469 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268138 9.315258 7.001986 5.728584 5.882036 38 H 11.217629 11.003705 8.618422 7.404171 7.350329 39 H 13.432661 13.014006 10.621126 9.482157 9.287496 40 H 12.408052 11.373860 9.223625 8.393295 7.924371 41 H 9.942569 8.981503 6.797457 5.919166 5.502535 42 H 4.148686 2.668286 1.085139 2.174759 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083297 3.661890 2.647708 22 C 3.118580 4.179310 4.711224 4.633635 3.880059 23 C 4.785103 5.670365 6.419446 6.697106 6.157759 24 C 4.862173 5.630149 6.080296 6.236515 5.774572 25 C 6.107492 6.701706 6.966281 7.141183 6.828482 26 C 7.155333 7.721661 8.096198 8.395768 8.118482 27 C 8.360329 8.825390 9.067393 9.361555 9.174825 28 C 8.658372 9.038505 9.058599 9.245185 9.130761 29 C 7.822688 8.191432 8.070099 8.127917 8.011538 30 C 6.521236 6.991024 6.966204 7.000464 6.782506 31 C 10.017867 10.326315 10.263081 10.451498 10.406351 32 H 5.664165 6.313779 7.002077 6.630669 5.798993 33 H 5.513600 6.103214 5.986538 4.899302 3.914153 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725545 2.718673 37 H 5.620883 6.455970 7.292202 7.671047 7.171173 38 H 7.190495 7.817461 8.373518 8.754006 8.426563 39 H 9.207498 9.664786 9.977505 10.338953 10.161618 40 H 8.326703 8.617338 8.319347 8.282147 8.232180 41 H 5.995523 6.454677 6.286943 6.171693 5.937280 42 H 4.304574 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342575 9.050862 9.478893 10.911783 33 H 5.010791 6.458562 8.787054 8.609345 9.786121 34 H 2.952530 3.073434 4.322282 4.697473 6.032271 35 H 4.929626 5.373520 6.847106 6.424919 7.131657 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207025 7.351372 43 H 3.057996 4.073607 6.035688 6.087511 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247793 13.643861 12.776486 11.402047 33 H 11.074174 12.194523 12.175152 11.023470 9.775728 34 H 6.937764 8.214756 8.683281 7.987268 6.667072 35 H 8.197012 9.055416 8.979445 8.023050 7.045138 36 H 6.270539 7.329574 7.304651 6.205464 4.916326 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631813 9.740134 9.747502 8.640715 7.374724 43 H 8.487254 9.693068 9.916902 8.980104 7.666281 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073595 5.610191 6.085548 0.000000 35 H 10.098276 8.024354 6.979210 4.187780 0.000000 36 H 8.618718 6.901069 4.882459 3.961572 5.184233 37 H 6.628427 9.736955 9.759679 5.032446 7.664701 38 H 4.579120 11.772930 11.295733 6.813306 8.525092 39 H 2.673591 14.052627 13.176775 8.982321 9.940508 40 H 2.673766 13.255374 11.196536 8.610490 8.216791 41 H 4.593569 10.783064 8.885517 6.287964 6.415720 42 H 11.050024 5.198643 2.576484 4.789560 6.248638 43 H 11.272315 4.796764 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633905 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514079 6.336646 4.950902 4.297927 0.000000 41 H 4.097626 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476805 8.882149 10.717043 8.887237 43 H 3.194338 6.906355 8.550993 10.577601 9.394343 41 42 43 41 H 0.000000 42 H 6.536277 0.000000 43 H 7.010024 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975603832 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2453 1688. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1271. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2020 747. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001019 0.000000115 -0.000000501 2 9 0.000000651 0.000001940 -0.000000466 3 9 0.000001307 -0.000000140 0.000000668 4 8 -0.000000461 -0.000000004 -0.000000188 5 1 -0.000000398 0.000000094 -0.000000212 6 7 0.000000906 -0.000000141 0.000000404 7 7 0.000000105 0.000000013 0.000000091 8 7 0.000000425 -0.000000502 0.000000321 9 7 -0.000000254 -0.000000163 0.000000040 10 7 -0.000000683 -0.000000489 0.000000085 11 6 0.000000305 -0.000000042 0.000000162 12 6 0.000000853 -0.000000408 0.000000752 13 6 0.000000257 -0.000000666 0.000000304 14 6 0.000000148 -0.000000163 0.000000100 15 6 0.000000485 0.000000234 0.000000147 16 6 0.000000329 0.000000891 -0.000000213 17 6 0.000000705 0.000001378 -0.000000202 18 6 0.000001334 0.000001308 0.000000113 19 6 0.000001491 0.000000667 0.000000428 20 6 0.000001176 0.000000406 0.000000414 21 6 0.000000128 -0.000000236 0.000000116 22 6 -0.000000395 -0.000000194 -0.000000155 23 6 -0.000001217 0.000000061 -0.000000585 24 6 -0.000000710 -0.000000214 -0.000000296 25 6 -0.000000720 -0.000000231 -0.000000262 26 6 -0.000001167 -0.000000155 -0.000000446 27 6 -0.000001105 -0.000000185 -0.000000442 28 6 -0.000000683 -0.000000365 -0.000000115 29 6 -0.000000299 -0.000000522 0.000000109 30 6 -0.000000269 -0.000000336 0.000000049 31 6 -0.000000601 -0.000000604 -0.000000369 32 1 0.000000188 0.000000297 -0.000000053 33 1 0.000001263 -0.000000665 0.000000835 34 1 -0.000000103 0.000000930 -0.000000423 35 1 0.000001528 0.000001574 0.000000087 36 1 0.000000387 -0.000000555 0.000000392 37 1 -0.000001557 0.000000199 -0.000000814 38 1 -0.000001503 0.000000020 -0.000000729 39 1 -0.000001467 -0.000000143 -0.000000655 40 1 0.000000118 -0.000000637 0.000000302 41 1 0.000000075 -0.000000479 0.000000225 42 1 0.000000610 -0.000000874 0.000000636 43 1 -0.000000162 -0.000001013 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001940 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000066 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -4.55D-12 DEPred=-9.82D-12 R= 4.63D-01 Trust test= 4.63D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.35973770D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25963 0.74037 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 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 -0.00000 0.00000 -0.00000 -0.09143 D76 3.02309 -0.00000 -0.00000 -0.00000 -0.00000 3.02309 D77 1.24749 0.00000 -0.00000 0.00000 -0.00000 1.24749 D78 -1.92118 0.00000 -0.00000 -0.00000 -0.00000 -1.92118 D79 -2.68799 0.00000 -0.00000 0.00000 -0.00000 -2.68799 D80 0.42652 0.00000 -0.00000 -0.00000 -0.00000 0.42652 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D86 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D87 -0.00069 0.00000 0.00002 0.00000 0.00002 -0.00067 D88 3.14089 0.00000 0.00002 0.00000 0.00002 3.14091 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.379966D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732437 5.276444 7.318764 2 9 0 -1.124401 7.878678 3.771734 3 9 0 3.833923 9.718403 3.960069 4 8 0 3.139079 5.677525 4.877588 5 1 0 3.376422 5.429725 3.957984 6 7 0 5.319167 7.406065 0.969672 7 7 0 4.495507 6.001711 2.519277 8 7 0 4.997234 7.113005 3.110254 9 7 0 2.016834 7.547591 8.471756 10 7 0 -0.447657 9.373949 15.437960 11 6 0 4.708896 6.227694 1.237371 12 6 0 5.478518 7.936210 2.169403 13 6 0 4.933966 7.260254 4.555046 14 6 0 3.530273 6.987458 5.059168 15 6 0 2.380724 8.044583 4.920320 16 6 0 1.044453 7.520387 4.566172 17 6 0 0.090676 8.348016 4.105421 18 6 0 0.283297 9.778574 4.194101 19 6 0 1.558783 10.217513 4.182681 20 6 0 2.589530 9.395962 4.384063 21 6 0 3.039314 7.615325 6.291256 22 6 0 2.290190 6.928053 7.363103 23 6 0 1.089553 5.482296 8.895305 24 6 0 1.332986 6.743732 9.357240 25 6 0 0.942550 7.293531 10.668604 26 6 0 0.246910 6.522309 11.606538 27 6 0 -0.112771 7.051944 12.832773 28 6 0 0.221323 8.374060 13.142956 29 6 0 0.915992 9.154759 12.215144 30 6 0 1.270547 8.614373 10.991012 31 6 0 -0.148916 8.927351 14.412700 32 1 0 4.414272 5.518371 0.477287 33 1 0 5.925164 8.892212 2.399025 34 1 0 0.837594 6.466762 4.694176 35 1 0 -0.579360 10.398773 4.431456 36 1 0 3.646312 8.420495 6.691195 37 1 0 0.579829 4.667495 9.386907 38 1 0 -0.019817 5.496001 11.383260 39 1 0 -0.651460 6.446407 13.552204 40 1 0 1.174756 10.179378 12.455829 41 1 0 1.808574 9.212729 10.266899 42 1 0 5.278480 8.256968 4.810776 43 1 0 5.595315 6.522928 5.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744466 5.127326 4.313013 0.981533 0.000000 6 N 7.596768 7.042335 4.061444 4.797128 4.075560 7 N 5.585306 6.055991 4.040715 2.739821 1.910340 8 N 5.634129 6.204694 2.977177 2.938845 2.485782 9 N 2.562885 5.662790 5.326308 4.204120 5.167976 10 N 9.352203 11.781115 12.255308 11.749455 12.726757 11 C 6.837217 6.570853 4.512617 4.002273 3.132728 12 C 6.900971 6.794801 3.014530 4.231891 3.728311 13 C 4.671556 6.140020 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959440 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958883 16 C 3.617370 2.337399 3.602746 2.807237 3.190429 17 C 4.738725 1.344633 3.988858 4.125594 4.397077 18 C 5.668571 2.402002 3.558839 5.043932 5.341878 19 C 5.854856 3.583087 2.339856 4.857131 5.126131 20 C 5.130059 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873795 3.238638 2.400725 3.214755 22 C 1.743808 5.045896 4.663669 2.908990 3.875529 23 C 1.714979 6.074144 7.059230 4.514501 5.441476 24 C 2.543202 6.206829 6.650775 4.946317 5.920659 25 C 3.989234 7.223677 7.697044 6.400944 7.377664 26 C 4.705738 8.068729 9.030513 7.372725 8.335943 27 C 6.079597 9.154743 10.070317 8.703364 9.673053 28 C 6.767562 9.480305 9.959094 9.170654 10.148273 29 C 6.299400 8.779679 8.773727 8.418610 9.386708 30 C 4.984026 7.641663 7.564651 7.034944 8.002510 31 C 8.197106 10.736920 11.213665 10.596728 11.574216 32 H 7.352318 6.863041 5.486971 4.584113 3.633214 33 H 7.406522 7.253133 2.737286 4.923388 4.573320 34 H 3.017625 2.587245 4.482195 2.439952 2.839554 35 H 6.318165 2.661425 4.490231 6.026276 6.368974 36 H 3.733875 5.619300 3.029656 3.327213 4.060541 37 H 2.444696 6.689265 8.096380 5.282412 6.154277 38 H 4.431560 8.051869 9.369299 7.234317 8.165387 39 H 6.775511 9.896094 11.083035 9.497807 10.454976 40 H 7.123146 9.273234 8.914124 9.030780 9.980977 41 H 4.918500 7.250463 6.643331 6.581230 7.521414 42 H 5.267632 6.497661 2.224014 3.351869 3.512603 43 H 4.666447 6.967225 3.798648 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149581 0.000000 10 N 15.699050 14.237248 13.664957 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602783 13 C 3.608953 2.433214 1.453653 4.892120 12.323449 14 C 4.483230 2.890401 2.442540 3.774918 11.368315 15 C 4.964853 3.796135 3.315162 3.604458 10.972134 16 C 5.587581 4.290213 4.232037 4.024904 11.129145 17 C 6.169061 5.236749 5.156542 4.838972 11.391611 18 C 6.433174 5.900207 5.522788 5.126477 11.274856 19 C 5.689301 5.400394 4.755104 5.072914 11.463800 20 C 4.802985 4.316377 3.554085 4.522575 11.463579 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251752 1.377650 6.860313 25 C 10.641274 8.983531 8.579144 2.458612 5.385868 26 C 11.817433 10.044894 9.751991 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233059 11.694410 11.182785 5.072181 2.591208 29 C 12.202725 10.805761 10.184514 4.219928 3.506298 30 C 10.875596 9.433804 8.845827 2.835775 4.827477 31 C 14.592095 13.098990 12.550697 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345822 14.520976 34 H 5.902433 4.280979 4.497671 4.102305 11.204129 35 H 7.465445 6.981752 6.606077 5.585113 11.054897 36 H 6.046762 4.896586 4.044461 2.566624 9.704409 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960626 9.809594 4.102905 5.626911 39 H 13.960280 12.182549 11.890602 5.843231 3.488282 40 H 12.521949 11.278978 10.552429 4.848529 3.489133 41 H 10.100827 8.806582 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123256 43 H 4.151318 2.778063 2.083235 5.078768 12.379481 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144347 2.695857 1.567883 0.000000 16 C 5.116651 5.057504 3.898218 2.589665 1.478453 17 C 5.835189 5.739912 4.984260 3.819893 2.449582 18 C 6.398197 5.872310 5.301032 4.368240 2.816614 19 C 5.875093 4.962051 4.502877 3.884361 2.437483 20 C 4.942803 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024527 4.833311 4.740910 25 C 10.211245 9.655282 7.301240 6.185124 5.972872 26 C 11.292287 10.882479 8.499211 7.339270 7.181643 27 C 12.584960 12.072776 9.697099 8.585154 8.355224 28 C 12.903029 12.175741 9.859096 8.844175 8.507838 29 C 11.977701 11.100379 8.854963 7.920836 7.522791 30 C 10.613764 9.797332 7.528342 6.552861 6.197617 31 C 14.299503 13.511059 11.215536 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195540 5.483788 4.174835 2.766743 2.218538 35 H 7.454243 6.919464 6.345261 5.377749 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003703 8.618414 7.404169 7.350338 39 H 13.432661 13.014004 10.621120 9.482156 9.287504 40 H 12.408052 11.373862 9.223629 8.393295 7.924368 41 H 9.942569 8.981505 6.797463 5.919167 5.502529 42 H 4.148686 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742884 4.083299 3.661891 2.647708 22 C 3.118581 4.179313 4.711228 4.633637 3.880059 23 C 4.785106 5.670370 6.419452 6.697110 6.157760 24 C 4.862178 5.630157 6.080305 6.236522 5.774575 25 C 6.107497 6.701717 6.966293 7.141192 6.828486 26 C 7.155346 7.721682 8.096221 8.395784 8.118490 27 C 8.360341 8.825411 9.067416 9.361571 9.174833 28 C 8.658378 9.038517 9.058614 9.245196 9.130766 29 C 7.822688 8.191434 8.070103 8.127920 8.011538 30 C 6.521234 6.991024 6.966206 7.000465 6.782505 31 C 10.017874 10.326328 10.263096 10.451509 10.406356 32 H 5.664162 6.313773 7.002071 6.630664 5.798991 33 H 5.513598 6.103211 5.986534 4.899299 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725546 2.718673 37 H 5.620885 6.455974 7.292207 7.671051 7.171174 38 H 7.190514 7.817490 8.373548 8.754028 8.426574 39 H 9.207514 9.664812 9.977534 10.338974 10.161629 40 H 8.326698 8.617334 8.319344 8.282144 8.232177 41 H 5.995514 6.454666 6.286932 6.171685 5.937274 42 H 4.304575 5.236327 5.258081 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010791 6.458562 8.787053 8.609344 9.786120 34 H 2.952530 3.073434 4.322283 4.697476 6.032276 35 H 4.929629 5.373526 6.847114 6.424931 7.131673 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208820 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207024 7.351371 43 H 3.057996 4.073607 6.035687 6.087509 7.361231 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247793 13.643861 12.776485 11.402046 33 H 11.074172 12.194521 12.175151 11.023471 9.775729 34 H 6.937776 8.214767 8.683285 7.987266 6.667070 35 H 8.197042 9.055446 8.979465 8.023057 7.045142 36 H 6.270537 7.329572 7.304650 6.205465 4.916327 37 H 2.911689 4.247269 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631808 9.740129 9.747500 8.640717 7.374726 43 H 8.487245 9.693060 9.916899 8.980106 7.666284 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073599 5.610189 6.085548 0.000000 35 H 10.098297 8.024347 6.979207 4.187780 0.000000 36 H 8.618718 6.901069 4.882459 3.961572 5.184237 37 H 6.628427 9.736954 9.759678 5.032447 7.664709 38 H 4.579120 11.772931 11.295730 6.813323 8.525130 39 H 2.673591 14.052628 13.176772 8.982335 9.940546 40 H 2.673766 13.255374 11.196538 8.610485 8.216789 41 H 4.593569 10.783063 8.885520 6.287955 6.415709 42 H 11.050022 5.198644 2.576485 4.789561 6.248640 43 H 11.272312 4.796763 3.545950 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297927 0.000000 41 H 4.097630 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476805 8.882141 10.717037 8.887241 43 H 3.194339 6.906354 8.550979 10.577589 9.394349 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010033 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201956 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974568094 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2387 1992. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001005 0.000000086 -0.000000454 2 9 0.000000630 0.000001922 -0.000000458 3 9 0.000001345 -0.000000116 0.000000671 4 8 -0.000000436 0.000000008 -0.000000194 5 1 -0.000000406 0.000000048 -0.000000235 6 7 0.000000867 -0.000000129 0.000000445 7 7 0.000000084 -0.000000098 0.000000072 8 7 0.000000427 -0.000000412 0.000000326 9 7 -0.000000289 -0.000000209 -0.000000001 10 7 -0.000000635 -0.000000591 -0.000000165 11 6 0.000000334 0.000000010 0.000000177 12 6 0.000000898 -0.000000438 0.000000656 13 6 0.000000218 -0.000000695 0.000000388 14 6 0.000000057 -0.000000151 0.000000084 15 6 0.000000565 0.000000214 0.000000112 16 6 0.000000307 0.000000908 -0.000000213 17 6 0.000000739 0.000001400 -0.000000197 18 6 0.000001344 0.000001291 0.000000140 19 6 0.000001437 0.000000733 0.000000423 20 6 0.000001142 0.000000367 0.000000361 21 6 0.000000119 -0.000000248 0.000000121 22 6 -0.000000315 -0.000000158 -0.000000141 23 6 -0.000001148 0.000000055 -0.000000570 24 6 -0.000000779 -0.000000173 -0.000000285 25 6 -0.000000721 -0.000000220 -0.000000247 26 6 -0.000001209 -0.000000104 -0.000000536 27 6 -0.000001210 -0.000000213 -0.000000492 28 6 -0.000000676 -0.000000419 -0.000000197 29 6 -0.000000167 -0.000000488 0.000000098 30 6 -0.000000204 -0.000000449 0.000000060 31 6 -0.000000687 -0.000000428 0.000000031 32 1 0.000000192 0.000000309 -0.000000039 33 1 0.000001245 -0.000000663 0.000000848 34 1 -0.000000100 0.000000931 -0.000000429 35 1 0.000001546 0.000001569 0.000000113 36 1 0.000000384 -0.000000543 0.000000399 37 1 -0.000001563 0.000000185 -0.000000816 38 1 -0.000001593 0.000000048 -0.000000755 39 1 -0.000001563 -0.000000109 -0.000000680 40 1 0.000000190 -0.000000657 0.000000352 41 1 0.000000158 -0.000000496 0.000000266 42 1 0.000000606 -0.000000858 0.000000620 43 1 -0.000000128 -0.000001020 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001922 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 0.000000275 RMS 0.000000053 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= 6.37D-12 DEPred=-2.38D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-8.30850635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58757 0.41243 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001078 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00001 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00001 -0.80588 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 -0.00000 0.00000 0.00001 0.00001 -0.09142 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02309 D77 1.24749 -0.00000 0.00000 0.00000 0.00001 1.24750 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92118 D79 -2.68799 -0.00000 0.00000 0.00000 0.00001 -2.68799 D80 0.42652 -0.00000 0.00000 0.00000 0.00001 0.42653 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 -3.14159 D86 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 D87 -0.00067 -0.00000 -0.00001 0.00000 -0.00001 -0.00068 D88 3.14091 -0.00000 -0.00001 0.00000 -0.00001 3.14090 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.935666D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276438 7.318768 2 9 0 -1.124406 7.878682 3.771760 3 9 0 3.833920 9.718403 3.960061 4 8 0 3.139083 5.677523 4.877585 5 1 0 3.376424 5.429723 3.957981 6 7 0 5.319162 7.406065 0.969666 7 7 0 4.495506 6.001710 2.519272 8 7 0 4.997233 7.113005 3.110248 9 7 0 2.016840 7.547588 8.471755 10 7 0 -0.447677 9.373958 15.437947 11 6 0 4.708893 6.227694 1.237365 12 6 0 5.478515 7.936210 2.169396 13 6 0 4.933968 7.260254 4.555040 14 6 0 3.530277 6.987456 5.059166 15 6 0 2.380728 8.044581 4.920322 16 6 0 1.044454 7.520386 4.566181 17 6 0 0.090674 8.348018 4.105440 18 6 0 0.283296 9.778575 4.194127 19 6 0 1.558782 10.217514 4.182698 20 6 0 2.589531 9.395961 4.384067 21 6 0 3.039322 7.615322 6.291256 22 6 0 2.290200 6.928049 7.363104 23 6 0 1.089565 5.482291 8.895307 24 6 0 1.332992 6.743729 9.357239 25 6 0 0.942552 7.293530 10.668602 26 6 0 0.246903 6.522312 11.606532 27 6 0 -0.112783 7.051950 12.832765 28 6 0 0.221314 8.374064 13.142948 29 6 0 0.915991 9.154759 12.215140 30 6 0 1.270552 8.614371 10.991010 31 6 0 -0.148931 8.927358 14.412690 32 1 0 4.414268 5.518370 0.477282 33 1 0 5.925160 8.892213 2.399018 34 1 0 0.837597 6.466760 4.694181 35 1 0 -0.579358 10.398774 4.431493 36 1 0 3.646321 8.420491 6.691195 37 1 0 0.579842 4.667490 9.386910 38 1 0 -0.019827 5.496004 11.383253 39 1 0 -0.651478 6.446415 13.552193 40 1 0 1.174758 10.179378 12.455826 41 1 0 1.808585 9.212725 10.266899 42 1 0 5.278481 8.256969 4.810768 43 1 0 5.595320 6.522929 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952153 5.291977 0.000000 4 O 2.845849 4.923950 4.201590 0.000000 5 H 3.744467 5.127333 4.313013 0.981533 0.000000 6 N 7.596769 7.042348 4.061443 4.797128 4.075560 7 N 5.585306 6.056002 4.040714 2.739821 1.910339 8 N 5.634129 6.204701 2.977176 2.938845 2.485781 9 N 2.562885 5.662773 5.326312 4.204121 5.167976 10 N 9.352203 11.781076 12.255308 11.749456 12.726758 11 C 6.837218 6.570867 4.512616 4.002273 3.132727 12 C 6.900972 6.794810 3.014529 4.231890 3.728310 13 C 4.671555 6.140023 2.758007 2.414682 2.476544 14 C 3.356421 4.910985 2.959442 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617372 2.337399 3.602746 2.807238 3.190432 17 C 4.738724 1.344633 3.988857 4.125596 4.397083 18 C 5.668569 2.402003 3.558839 5.043933 5.341883 19 C 5.854855 3.583086 2.339857 4.857132 5.126134 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869507 4.873792 3.238642 2.400725 3.214755 22 C 1.743808 5.045889 4.663674 2.908990 3.875529 23 C 1.714979 6.074133 7.059233 4.514502 5.441477 24 C 2.543202 6.206811 6.650779 4.946318 5.920660 25 C 3.989234 7.223651 7.697047 6.400945 7.377665 26 C 4.705739 8.068697 9.030514 7.372726 8.335945 27 C 6.079597 9.154708 10.070318 8.703365 9.673054 28 C 6.767562 9.480271 9.959095 9.170656 10.148275 29 C 6.299400 8.779650 8.773729 8.418611 9.386708 30 C 4.984026 7.641638 7.564654 7.034945 8.002511 31 C 8.197106 10.736883 11.213665 10.596730 11.574217 32 H 7.352319 6.863058 5.486969 4.584113 3.633214 33 H 7.406522 7.253140 2.737285 4.923388 4.573320 34 H 3.017629 2.587245 4.482194 2.439953 2.839556 35 H 6.318160 2.661427 4.490231 6.026277 6.368979 36 H 3.733874 5.619297 3.029663 3.327213 4.060541 37 H 2.444696 6.689254 8.096384 5.282413 6.154278 38 H 4.431561 8.051837 9.369300 7.234319 8.165389 39 H 6.775511 9.896056 11.083036 9.497809 10.454978 40 H 7.123146 9.273206 8.914127 9.030781 9.980978 41 H 4.918499 7.250444 6.643335 6.581230 7.521415 42 H 5.267632 6.497661 2.224016 3.351869 3.512604 43 H 4.666446 6.967228 3.798650 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149583 0.000000 10 N 15.699051 14.237249 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200969 14.602785 13 C 3.608953 2.433214 1.453653 4.892122 12.323454 14 C 4.483230 2.890401 2.442540 3.774918 11.368316 15 C 4.964855 3.796136 3.315162 3.604455 10.972126 16 C 5.587586 4.290218 4.232039 4.024896 11.129128 17 C 6.169072 5.236758 5.156548 4.838957 11.391580 18 C 6.433188 5.900217 5.522795 5.126459 11.274818 19 C 5.689312 5.400401 4.755109 5.072902 11.463774 20 C 4.802990 4.316380 3.554087 4.522571 11.463568 21 C 5.793167 4.353398 3.768893 2.409281 9.945548 22 C 7.090781 5.402239 5.044703 1.299100 8.870261 23 C 9.187284 7.247348 7.169101 2.303191 7.766230 24 C 9.310190 7.570329 7.251754 1.377650 6.860313 25 C 10.641275 8.983532 8.579146 2.458612 5.385868 26 C 11.817434 10.044896 9.751994 3.743086 4.826393 27 C 13.052377 11.344931 10.983776 4.878459 3.505831 28 C 13.233060 11.694411 11.182788 5.072180 2.591208 29 C 12.202726 10.805762 10.184515 4.219928 3.506298 30 C 10.875596 9.433805 8.845828 2.835775 4.827477 31 C 14.592096 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345823 14.520978 34 H 5.902435 4.280981 4.497671 4.102300 11.204117 35 H 7.465461 6.981762 6.606083 5.585089 11.054846 36 H 6.046764 4.896586 4.044461 2.566625 9.704411 37 H 10.040466 8.017294 8.055456 3.346257 7.734448 38 H 11.857316 9.960629 9.809597 4.102905 5.626911 39 H 13.960282 12.182551 11.890605 5.843231 3.488282 40 H 12.521950 11.278979 10.552430 4.848529 3.489132 41 H 10.100828 8.806582 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123262 43 H 4.151317 2.778063 2.083235 5.078771 12.379490 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720763 4.144348 2.695855 1.567882 0.000000 16 C 5.116657 5.057507 3.898219 2.589665 1.478454 17 C 5.835201 5.739920 4.984262 3.819894 2.449583 18 C 6.398211 5.872320 5.301033 4.368240 2.816614 19 C 5.875103 4.962059 4.502877 3.884361 2.437482 20 C 4.942807 3.921972 3.175982 2.672388 1.468807 21 C 5.500436 4.800246 2.594264 1.467412 1.580338 22 C 6.623085 6.177083 3.871059 2.617146 2.687383 23 C 8.502895 8.397766 6.064529 4.789424 4.902340 24 C 8.808823 8.382867 6.024529 4.833312 4.740907 25 C 10.211246 9.655283 7.301243 6.185125 5.972867 26 C 11.292288 10.882481 8.499216 7.339271 7.181637 27 C 12.584961 12.072778 9.697104 8.585155 8.355218 28 C 12.903029 12.175743 9.859100 8.844176 8.507832 29 C 11.977702 11.100381 8.854966 7.920837 7.522786 30 C 10.613765 9.797333 7.528345 6.552861 6.197613 31 C 14.299504 13.511061 11.215541 10.236611 9.863240 32 H 1.080588 3.137168 4.464567 4.892169 5.500694 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195542 5.483789 4.174835 2.766743 2.218538 35 H 7.454258 6.919475 6.345261 5.377747 3.813566 36 H 5.973414 4.902869 2.750881 2.174989 2.208851 37 H 9.268137 9.315258 7.001986 5.728584 5.882035 38 H 11.217629 11.003705 8.618420 7.404171 7.350332 39 H 13.432661 13.014007 10.621126 9.482158 9.287497 40 H 12.408053 11.373863 9.223631 8.393296 7.924363 41 H 9.942569 8.981505 6.797463 5.919167 5.502526 42 H 4.148686 2.668286 1.085139 2.174759 2.907590 43 H 3.892958 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661887 2.647708 22 C 3.118578 4.179306 4.711219 4.633631 3.880059 23 C 4.785102 5.670361 6.419441 6.697103 6.157759 24 C 4.862170 5.630141 6.080286 6.236509 5.774571 25 C 6.107486 6.701696 6.966268 7.141174 6.828479 26 C 7.155332 7.721656 8.096191 8.395764 8.118482 27 C 8.360326 8.825383 9.067383 9.361549 9.174824 28 C 8.658364 9.038489 9.058581 9.245172 9.130757 29 C 7.822676 8.191410 8.070074 8.127900 8.011530 30 C 6.521224 6.991003 6.966180 7.000447 6.782499 31 C 10.017858 10.326298 10.263061 10.451484 10.406346 32 H 5.664169 6.313787 7.002087 6.630675 5.798995 33 H 5.513600 6.103217 5.986541 4.899305 3.914154 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725543 2.718674 37 H 5.620882 6.455965 7.292196 7.671044 7.171173 38 H 7.190500 7.817464 8.373519 8.754008 8.426566 39 H 9.207498 9.664782 9.977499 10.338950 10.161619 40 H 8.326687 8.617311 8.319315 8.282124 8.232169 41 H 5.995507 6.454651 6.286911 6.171670 5.937269 42 H 4.304574 5.236327 5.258080 4.251395 2.951242 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331665 7.342575 9.050862 9.478893 10.911783 33 H 5.010792 6.458563 8.787054 8.609346 9.786122 34 H 2.952530 3.073433 4.322282 4.697472 6.032268 35 H 4.929622 5.373513 6.847097 6.424906 7.131639 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759961 4.148526 6.475284 6.207026 7.351374 43 H 3.057995 4.073607 6.035689 6.087513 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643861 12.776485 11.402046 33 H 11.074174 12.194524 12.175154 11.023473 9.775731 34 H 6.937766 8.214756 8.683275 7.987259 6.667064 35 H 8.197002 9.055401 8.979419 8.023016 7.045106 36 H 6.270539 7.329574 7.304652 6.205467 4.916328 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631813 9.740135 9.747505 8.640721 7.374728 43 H 8.487253 9.693069 9.916907 8.980111 7.666288 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073588 5.610192 6.085548 0.000000 35 H 10.098248 8.024365 6.979214 4.187780 0.000000 36 H 8.618720 6.901070 4.882460 3.961573 5.184228 37 H 6.628427 9.736955 9.759680 5.032446 7.664693 38 H 4.579120 11.772931 11.295733 6.813312 8.525092 39 H 2.673591 14.052628 13.176776 8.982323 9.940498 40 H 2.673766 13.255374 11.196540 8.610478 8.216749 41 H 4.593569 10.783063 8.885521 6.287951 6.415680 42 H 11.050027 5.198643 2.576484 4.789560 6.248636 43 H 11.272320 4.796764 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514083 6.336646 4.950902 4.297927 0.000000 41 H 4.097630 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882147 10.717043 8.887243 43 H 3.194336 6.906356 8.550989 10.577599 9.394353 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010034 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977004257 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2172. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1843 675. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2172. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000993 0.000000135 -0.000000542 2 9 0.000000637 0.000001926 -0.000000492 3 9 0.000001338 -0.000000110 0.000000699 4 8 -0.000000464 -0.000000005 -0.000000180 5 1 -0.000000398 0.000000089 -0.000000222 6 7 0.000000871 -0.000000183 0.000000508 7 7 0.000000058 -0.000000112 0.000000080 8 7 0.000000434 -0.000000458 0.000000406 9 7 -0.000000236 -0.000000216 -0.000000022 10 7 -0.000000652 -0.000000519 0.000000060 11 6 0.000000377 0.000000086 0.000000088 12 6 0.000000876 -0.000000408 0.000000553 13 6 0.000000240 -0.000000665 0.000000367 14 6 0.000000125 -0.000000184 0.000000158 15 6 0.000000405 0.000000298 0.000000119 16 6 0.000000381 0.000000866 -0.000000154 17 6 0.000000738 0.000001418 -0.000000176 18 6 0.000001340 0.000001227 0.000000085 19 6 0.000001513 0.000000762 0.000000389 20 6 0.000001119 0.000000282 0.000000443 21 6 0.000000114 -0.000000244 0.000000112 22 6 -0.000000378 -0.000000169 -0.000000111 23 6 -0.000001202 0.000000041 -0.000000572 24 6 -0.000000714 -0.000000129 -0.000000309 25 6 -0.000000729 -0.000000225 -0.000000261 26 6 -0.000001194 -0.000000127 -0.000000467 27 6 -0.000001130 -0.000000178 -0.000000454 28 6 -0.000000673 -0.000000367 -0.000000110 29 6 -0.000000257 -0.000000546 0.000000119 30 6 -0.000000250 -0.000000349 0.000000062 31 6 -0.000000623 -0.000000577 -0.000000346 32 1 0.000000189 0.000000305 -0.000000023 33 1 0.000001258 -0.000000671 0.000000846 34 1 -0.000000103 0.000000967 -0.000000407 35 1 0.000001516 0.000001583 0.000000039 36 1 0.000000362 -0.000000561 0.000000389 37 1 -0.000001572 0.000000170 -0.000000798 38 1 -0.000001543 0.000000026 -0.000000747 39 1 -0.000001498 -0.000000130 -0.000000665 40 1 0.000000153 -0.000000652 0.000000322 41 1 0.000000099 -0.000000496 0.000000242 42 1 0.000000611 -0.000000869 0.000000628 43 1 -0.000000145 -0.000001030 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001926 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000042 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 5.46D-12 DEPred=-8.94D-12 R=-6.11D-01 Trust test=-6.11D-01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.79416923D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68006 0.31994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00001 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00001 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54405 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00001 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00001 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85303 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00001 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80587 D53 0.03128 -0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 -0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00002 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00001 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09142 -0.00000 -0.00000 -0.00001 -0.00001 -0.09143 D76 3.02309 -0.00000 -0.00000 -0.00001 -0.00002 3.02308 D77 1.24750 0.00000 -0.00000 -0.00001 -0.00001 1.24748 D78 -1.92118 -0.00000 -0.00000 -0.00001 -0.00001 -1.92119 D79 -2.68799 0.00000 -0.00000 -0.00001 -0.00001 -2.68800 D80 0.42653 -0.00000 -0.00000 -0.00001 -0.00001 0.42651 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D86 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D87 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D88 3.14090 0.00000 0.00000 -0.00000 -0.00000 3.14090 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.446826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732427 5.276448 7.318762 2 9 0 -1.124398 7.878665 3.771710 3 9 0 3.833921 9.718406 3.960076 4 8 0 3.139080 5.677526 4.877591 5 1 0 3.376425 5.429725 3.957988 6 7 0 5.319168 7.406069 0.969677 7 7 0 4.495512 6.001712 2.519282 8 7 0 4.997235 7.113007 3.110259 9 7 0 2.016830 7.547593 8.471757 10 7 0 -0.447638 9.373943 15.437971 11 6 0 4.708901 6.227696 1.237376 12 6 0 5.478517 7.936214 2.169408 13 6 0 4.933965 7.260258 4.555050 14 6 0 3.530272 6.987460 5.059171 15 6 0 2.380720 8.044583 4.920317 16 6 0 1.044452 7.520382 4.566164 17 6 0 0.090676 8.348008 4.105403 18 6 0 0.283293 9.778566 4.194080 19 6 0 1.558778 10.217510 4.182667 20 6 0 2.589525 9.395961 4.384059 21 6 0 3.039307 7.615329 6.291256 22 6 0 2.290184 6.928056 7.363103 23 6 0 1.089545 5.482299 8.895304 24 6 0 1.332981 6.743734 9.357240 25 6 0 0.942549 7.293532 10.668606 26 6 0 0.246901 6.522313 11.606536 27 6 0 -0.112775 7.051947 12.832774 28 6 0 0.221332 8.374057 13.142962 29 6 0 0.916009 9.154753 12.215154 30 6 0 1.270559 8.614369 10.991020 31 6 0 -0.148902 8.927347 14.412709 32 1 0 4.414278 5.518371 0.477292 33 1 0 5.925160 8.892218 2.399030 34 1 0 0.837595 6.466757 4.694171 35 1 0 -0.579368 10.398764 4.431424 36 1 0 3.646303 8.420501 6.691195 37 1 0 0.579821 4.667499 9.386906 38 1 0 -0.019836 5.496008 11.383254 39 1 0 -0.651470 6.446411 13.552202 40 1 0 1.174783 10.179369 12.455844 41 1 0 1.808592 9.212724 10.266909 42 1 0 5.278477 8.256972 4.810781 43 1 0 5.595314 6.522932 5.016560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952146 5.291980 0.000000 4 O 2.845848 4.923945 4.201589 0.000000 5 H 3.744466 5.127320 4.313014 0.981533 0.000000 6 N 7.596767 7.042320 4.061446 4.797128 4.075560 7 N 5.585307 6.055981 4.040718 2.739822 1.910340 8 N 5.634130 6.204687 2.977178 2.938845 2.485782 9 N 2.562885 5.662805 5.326304 4.204119 5.167975 10 N 9.352203 11.781151 12.255304 11.749454 12.726756 11 C 6.837216 6.570838 4.512620 4.002273 3.132728 12 C 6.900971 6.794790 3.014531 4.231890 3.728311 13 C 4.671558 6.140017 2.758004 2.414681 2.476543 14 C 3.356421 4.910983 2.959439 1.379104 1.913847 15 C 3.719596 3.692246 2.415686 2.485939 2.958883 16 C 3.617367 2.337399 3.602748 2.807236 3.190427 17 C 4.738724 1.344633 3.988859 4.125592 4.397073 18 C 5.668571 2.402002 3.558839 5.043930 5.341874 19 C 5.854856 3.583087 2.339856 4.857131 5.126129 20 C 5.130057 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873797 3.238633 2.400725 3.214754 22 C 1.743808 5.045902 4.663665 2.908989 3.875528 23 C 1.714979 6.074153 7.059226 4.514501 5.441476 24 C 2.543202 6.206845 6.650771 4.946317 5.920659 25 C 3.989234 7.223699 7.697040 6.400943 7.377663 26 C 4.705738 8.068746 9.030508 7.372724 8.335943 27 C 6.079597 9.154765 10.070313 8.703363 9.673052 28 C 6.767562 9.480336 9.959090 9.170654 10.148273 29 C 6.299400 8.779716 8.773724 8.418609 9.386707 30 C 4.984026 7.641696 7.564648 7.034943 8.002510 31 C 8.197106 10.736954 11.213661 10.596727 11.574216 32 H 7.352317 6.863025 5.486975 4.584113 3.633214 33 H 7.406522 7.253124 2.737285 4.923388 4.573320 34 H 3.017621 2.587245 4.482197 2.439951 2.839553 35 H 6.318167 2.661424 4.490231 6.026276 6.368971 36 H 3.733876 5.619302 3.029649 3.327212 4.060541 37 H 2.444696 6.689273 8.096377 5.282412 6.154277 38 H 4.431560 8.051876 9.369294 7.234317 8.165387 39 H 6.775511 9.896112 11.083031 9.497806 10.454976 40 H 7.123146 9.273276 8.914122 9.030778 9.980976 41 H 4.918499 7.250500 6.643329 6.581228 7.521413 42 H 5.267634 6.497661 2.224012 3.351869 3.512603 43 H 4.666449 6.967222 3.798647 2.601366 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630653 6.149580 0.000000 10 N 15.699048 14.237247 13.664954 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200966 14.602779 13 C 3.608953 2.433214 1.453653 4.892119 12.323445 14 C 4.483228 2.890401 2.442540 3.774917 11.368314 15 C 4.964850 3.796134 3.315162 3.604461 10.972140 16 C 5.587574 4.290209 4.232034 4.024911 11.129160 17 C 6.169048 5.236741 5.156536 4.838985 11.391638 18 C 6.433160 5.900200 5.522782 5.126491 11.274887 19 C 5.689292 5.400389 4.755101 5.072924 11.463820 20 C 4.802981 4.316376 3.554084 4.522578 11.463587 21 C 5.793164 4.353398 3.768892 2.409281 9.945548 22 C 7.090778 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310187 7.570328 7.251751 1.377650 6.860313 25 C 10.641273 8.983530 8.579142 2.458612 5.385868 26 C 11.817431 10.044894 9.751991 3.743086 4.826393 27 C 13.052374 11.344929 10.983772 4.878459 3.505831 28 C 13.233057 11.694409 11.182783 5.072180 2.591208 29 C 12.202723 10.805759 10.184510 4.219928 3.506298 30 C 10.875593 9.433803 8.845824 2.835775 4.827477 31 C 14.592093 13.098989 12.550694 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196468 33 H 2.149166 3.226977 2.128962 7.345820 14.520971 34 H 5.902428 4.280977 4.497669 4.102310 11.204141 35 H 7.465430 6.981744 6.606071 5.585132 11.054939 36 H 6.046761 4.896585 4.044461 2.566622 9.704406 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960627 9.809594 4.102905 5.626911 39 H 13.960279 12.182549 11.890601 5.843231 3.488282 40 H 12.521946 11.278976 10.552425 4.848529 3.489132 41 H 10.100825 8.806580 8.111344 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954221 12.123251 43 H 4.151318 2.778062 2.083235 5.078766 12.379473 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611997 1.516216 0.000000 15 C 4.720759 4.144345 2.695858 1.567884 0.000000 16 C 5.116645 5.057498 3.898218 2.589664 1.478453 17 C 5.835178 5.739903 4.984258 3.819893 2.449582 18 C 6.398185 5.872300 5.301031 4.368241 2.816614 19 C 5.875085 4.962044 4.502877 3.884362 2.437484 20 C 4.942800 3.921966 3.175982 2.672388 1.468807 21 C 5.500433 4.800244 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871059 2.617146 2.687384 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382864 6.024526 4.833311 4.740912 25 C 10.211245 9.655279 7.301238 6.185124 5.972876 26 C 11.292286 10.882477 8.499211 7.339270 7.181644 27 C 12.584960 12.072774 9.697097 8.585154 8.355227 28 C 12.903028 12.175738 9.859092 8.844174 8.507843 29 C 11.977700 11.100375 8.854958 7.920835 7.522799 30 C 10.613763 9.797328 7.528338 6.552860 6.197624 31 C 14.299502 13.511055 11.215532 10.236609 9.863253 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054619 4.431527 34 H 5.195536 5.483785 4.174835 2.766743 2.218538 35 H 7.454230 6.919454 6.345262 5.377750 3.813568 36 H 5.973412 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001985 5.728584 5.882036 38 H 11.217627 11.003702 8.618416 7.404170 7.350337 39 H 13.432660 13.014002 10.621119 9.482156 9.287506 40 H 12.408051 11.373858 9.223622 8.393294 7.924377 41 H 9.942568 8.981501 6.797456 5.919165 5.502538 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180768 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742886 4.083302 3.661893 2.647707 22 C 3.118584 4.179319 4.711234 4.633642 3.880060 23 C 4.785109 5.670377 6.419460 6.697115 6.157761 24 C 4.862185 5.630169 6.080319 6.236530 5.774577 25 C 6.107507 6.701734 6.966313 7.141204 6.828490 26 C 7.155353 7.721694 8.096235 8.395793 8.118492 27 C 8.360350 8.825428 9.067435 9.361583 9.174836 28 C 8.658392 9.038541 9.058641 9.245213 9.130772 29 C 7.822705 8.191463 8.070136 8.127942 8.011547 30 C 6.521250 6.991051 6.966236 7.000485 6.782513 31 C 10.017888 10.326354 10.263126 10.451528 10.406363 32 H 5.664155 6.313760 7.002057 6.630655 5.798987 33 H 5.513593 6.103202 5.986525 4.899291 3.914148 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477872 4.397051 4.403380 3.725549 2.718672 37 H 5.620888 6.455980 7.292214 7.671055 7.171174 38 H 7.190516 7.817495 8.373555 8.754031 8.426573 39 H 9.207521 9.664826 9.977549 10.338983 10.161631 40 H 8.326718 8.617368 8.319384 8.282171 8.232189 41 H 5.995533 6.454698 6.286968 6.171710 5.937285 42 H 4.304576 5.236328 5.258083 4.251400 2.951246 43 H 4.680609 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050860 9.478892 10.911782 33 H 5.010789 6.458561 8.787052 8.609343 9.786118 34 H 2.952530 3.073436 4.322285 4.697482 6.032283 35 H 4.929634 5.373535 6.847125 6.424950 7.131700 36 H 1.084757 2.125538 4.475280 3.907787 4.939650 37 H 4.931716 3.482992 1.079533 2.208820 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148526 6.475283 6.207022 7.351368 43 H 3.057997 4.073607 6.035687 6.087507 7.361228 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247793 13.643861 12.776485 11.402046 33 H 11.074170 12.194518 12.175147 11.023466 9.775725 34 H 6.937780 8.214774 8.683296 7.987280 6.667083 35 H 8.197062 9.055472 8.979502 8.023102 7.045182 36 H 6.270536 7.329570 7.304648 6.205462 4.916323 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631807 9.740127 9.747496 8.640711 7.374720 43 H 8.487244 9.693057 9.916892 8.980097 7.666276 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461944 4.166375 0.000000 34 H 10.073611 5.610185 6.085545 0.000000 35 H 10.098337 8.024332 6.979197 4.187780 0.000000 36 H 8.618715 6.901067 4.882457 3.961572 5.184243 37 H 6.628427 9.736954 9.759678 5.032448 7.664719 38 H 4.579120 11.772930 11.295729 6.813323 8.525141 39 H 2.673591 14.052627 13.176770 8.982340 9.940567 40 H 2.673766 13.255374 11.196533 8.610502 8.216842 41 H 4.593569 10.783063 8.885515 6.287970 6.415756 42 H 11.050017 5.198644 2.576485 4.789562 6.248643 43 H 11.272304 4.796763 3.545952 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514077 6.336645 4.950902 4.297927 0.000000 41 H 4.097625 4.789922 4.289912 4.949499 2.475389 42 H 2.495335 7.476805 8.882142 10.717036 8.887233 43 H 3.194341 6.906354 8.550981 10.577587 9.394337 41 42 43 41 H 0.000000 42 H 6.536276 0.000000 43 H 7.010022 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201953 0.0637636 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3972507690 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000011 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2275. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2275. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2835 2049. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001008 0.000000014 -0.000000458 2 9 0.000000632 0.000001932 -0.000000411 3 9 0.000001301 -0.000000143 0.000000614 4 8 -0.000000421 -0.000000020 -0.000000263 5 1 -0.000000419 0.000000050 -0.000000200 6 7 0.000000903 -0.000000065 0.000000343 7 7 0.000000066 -0.000000043 0.000000076 8 7 0.000000394 -0.000000440 0.000000259 9 7 -0.000000330 -0.000000242 -0.000000015 10 7 -0.000000635 -0.000000643 -0.000000343 11 6 0.000000303 -0.000000043 0.000000294 12 6 0.000000916 -0.000000494 0.000000730 13 6 0.000000232 -0.000000673 0.000000379 14 6 -0.000000063 -0.000000213 0.000000058 15 6 0.000000699 0.000000257 0.000000098 16 6 0.000000270 0.000000947 -0.000000269 17 6 0.000000716 0.000001312 -0.000000227 18 6 0.000001329 0.000001353 0.000000166 19 6 0.000001453 0.000000750 0.000000443 20 6 0.000001163 0.000000366 0.000000351 21 6 0.000000140 -0.000000208 0.000000186 22 6 -0.000000292 -0.000000125 -0.000000079 23 6 -0.000001095 0.000000109 -0.000000589 24 6 -0.000000756 -0.000000134 -0.000000276 25 6 -0.000000701 -0.000000207 -0.000000237 26 6 -0.000001115 -0.000000105 -0.000000582 27 6 -0.000001193 -0.000000277 -0.000000470 28 6 -0.000000697 -0.000000454 -0.000000253 29 6 -0.000000175 -0.000000401 0.000000024 30 6 -0.000000252 -0.000000522 0.000000008 31 6 -0.000000729 -0.000000318 0.000000332 32 1 0.000000195 0.000000325 -0.000000054 33 1 0.000001245 -0.000000655 0.000000847 34 1 -0.000000090 0.000000915 -0.000000451 35 1 0.000001557 0.000001561 0.000000184 36 1 0.000000376 -0.000000545 0.000000417 37 1 -0.000001584 0.000000171 -0.000000818 38 1 -0.000001551 0.000000031 -0.000000728 39 1 -0.000001533 -0.000000122 -0.000000649 40 1 0.000000131 -0.000000636 0.000000337 41 1 0.000000115 -0.000000481 0.000000255 42 1 0.000000601 -0.000000854 0.000000625 43 1 -0.000000099 -0.000001027 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 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 0.000000295 RMS 0.000000068 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= -4.73D-11 DEPred=-9.45D-12 R= 5.01D+00 Trust test= 5.01D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-1.30001499D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 0.18723 0.52079 0.29198 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54405 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67370 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 -0.00001 0.00000 -0.00001 -2.85304 D48 0.30299 -0.00000 -0.00001 0.00000 -0.00001 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00000 -0.00001 2.32128 D52 -0.80587 -0.00000 -0.00001 0.00000 -0.00001 -0.80588 D53 0.03127 0.00000 0.00001 -0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00001 -0.00000 0.00001 3.04261 D55 -2.52025 0.00000 0.00001 -0.00000 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00001 -0.00000 0.00001 1.19204 D58 -2.07981 0.00000 0.00001 -0.00000 0.00001 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 0.00000 0.00001 -0.09142 D76 3.02308 0.00000 0.00001 0.00000 0.00001 3.02309 D77 1.24748 0.00000 0.00001 0.00000 0.00001 1.24749 D78 -1.92119 0.00000 0.00001 0.00000 0.00001 -1.92118 D79 -2.68800 0.00000 0.00001 0.00000 0.00001 -2.68799 D80 0.42651 0.00000 0.00001 0.00000 0.00001 0.42652 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D86 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D87 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D88 3.14090 0.00000 0.00000 0.00000 0.00000 3.14090 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 0.00000 -0.00000 0.00000 3.14118 D100 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.152465D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732445 5.276441 7.318767 2 9 0 -1.124402 7.878678 3.771744 3 9 0 3.833922 9.718403 3.960068 4 8 0 3.139081 5.677524 4.877587 5 1 0 3.376423 5.429724 3.957983 6 7 0 5.319163 7.406067 0.969669 7 7 0 4.495506 6.001711 2.519275 8 7 0 4.997233 7.113005 3.110251 9 7 0 2.016837 7.547590 8.471756 10 7 0 -0.447667 9.373953 15.437954 11 6 0 4.708893 6.227695 1.237368 12 6 0 5.478515 7.936211 2.169400 13 6 0 4.933968 7.260254 4.555043 14 6 0 3.530276 6.987457 5.059167 15 6 0 2.380726 8.044582 4.920321 16 6 0 1.044454 7.520386 4.566176 17 6 0 0.090676 8.348016 4.105429 18 6 0 0.283297 9.778574 4.194111 19 6 0 1.558783 10.217513 4.182688 20 6 0 2.589531 9.395961 4.384065 21 6 0 3.039318 7.615323 6.291256 22 6 0 2.290195 6.928051 7.363104 23 6 0 1.089560 5.482293 8.895306 24 6 0 1.332989 6.743730 9.357240 25 6 0 0.942551 7.293530 10.668603 26 6 0 0.246906 6.522311 11.606534 27 6 0 -0.112779 7.051948 12.832769 28 6 0 0.221319 8.374062 13.142952 29 6 0 0.915993 9.154759 12.215143 30 6 0 1.270551 8.614371 10.991012 31 6 0 -0.148923 8.927354 14.412695 32 1 0 4.414268 5.518372 0.477284 33 1 0 5.925160 8.892214 2.399022 34 1 0 0.837596 6.466761 4.694179 35 1 0 -0.579359 10.398773 4.431470 36 1 0 3.646317 8.420493 6.691195 37 1 0 0.579837 4.667492 9.386909 38 1 0 -0.019824 5.496003 11.383256 39 1 0 -0.651471 6.446412 13.552198 40 1 0 1.174760 10.179377 12.455829 41 1 0 1.808582 9.212727 10.266900 42 1 0 5.278481 8.256968 4.810773 43 1 0 5.595318 6.522928 5.016549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313013 0.981533 0.000000 6 N 7.596768 7.042337 4.061444 4.797128 4.075560 7 N 5.585306 6.055993 4.040715 2.739821 1.910339 8 N 5.634129 6.204696 2.977177 2.938845 2.485782 9 N 2.562885 5.662783 5.326308 4.204120 5.167976 10 N 9.352203 11.781098 12.255306 11.749456 12.726757 11 C 6.837217 6.570855 4.512617 4.002273 3.132727 12 C 6.900971 6.794802 3.014529 4.231890 3.728311 13 C 4.671555 6.140021 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958883 16 C 3.617371 2.337399 3.602746 2.807237 3.190430 17 C 4.738726 1.344633 3.988858 4.125595 4.397079 18 C 5.668571 2.402002 3.558839 5.043932 5.341879 19 C 5.854857 3.583086 2.339856 4.857132 5.126132 20 C 5.130060 4.058372 1.353608 3.791087 4.065929 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045893 4.663670 2.908990 3.875529 23 C 1.714979 6.074140 7.059231 4.514501 5.441477 24 C 2.543202 6.206822 6.650776 4.946318 5.920660 25 C 3.989234 7.223667 7.697044 6.400945 7.377664 26 C 4.705739 8.068715 9.030512 7.372725 8.335944 27 C 6.079597 9.154728 10.070316 8.703364 9.673053 28 C 6.767562 9.480291 9.959092 9.170655 10.148274 29 C 6.299400 8.779668 8.773726 8.418611 9.386708 30 C 4.984026 7.641654 7.564651 7.034945 8.002511 31 C 8.197106 10.736905 11.213663 10.596729 11.574217 32 H 7.352318 6.863044 5.486971 4.584113 3.633214 33 H 7.406522 7.253134 2.737285 4.923388 4.573320 34 H 3.017627 2.587245 4.482195 2.439952 2.839555 35 H 6.318165 2.661426 4.490231 6.026277 6.368975 36 H 3.733875 5.619299 3.029657 3.327213 4.060541 37 H 2.444696 6.689262 8.096381 5.282413 6.154277 38 H 4.431560 8.051853 9.369298 7.234318 8.165388 39 H 6.775511 9.896076 11.083034 9.497808 10.454977 40 H 7.123146 9.273224 8.914124 9.030780 9.980977 41 H 4.918499 7.250458 6.643331 6.581230 7.521414 42 H 5.267632 6.497661 2.224015 3.351869 3.512604 43 H 4.666446 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699050 14.237249 13.664958 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602783 13 C 3.608953 2.433214 1.453653 4.892122 12.323452 14 C 4.483230 2.890401 2.442540 3.774918 11.368316 15 C 4.964853 3.796135 3.315162 3.604456 10.972130 16 C 5.587581 4.290214 4.232037 4.024900 11.129137 17 C 6.169063 5.236751 5.156543 4.838966 11.391597 18 C 6.433176 5.900209 5.522789 5.126470 11.274840 19 C 5.689303 5.400395 4.755106 5.072909 11.463789 20 C 4.802986 4.316378 3.554085 4.522573 11.463573 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251753 1.377650 6.860313 25 C 10.641274 8.983531 8.579145 2.458612 5.385868 26 C 11.817433 10.044895 9.751993 3.743086 4.826393 27 C 13.052376 11.344930 10.983774 4.878459 3.505831 28 C 13.233059 11.694411 11.182786 5.072181 2.591208 29 C 12.202725 10.805761 10.184514 4.219928 3.506298 30 C 10.875595 9.433804 8.845827 2.835775 4.827477 31 C 14.592095 13.098991 12.550699 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345822 14.520976 34 H 5.902433 4.280979 4.497671 4.102302 11.204123 35 H 7.465448 6.981754 6.606078 5.585104 11.054877 36 H 6.046763 4.896586 4.044461 2.566624 9.704410 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960628 9.809596 4.102905 5.626911 39 H 13.960281 12.182550 11.890604 5.843231 3.488282 40 H 12.521948 11.278978 10.552429 4.848529 3.489133 41 H 10.100827 8.806582 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123259 43 H 4.151317 2.778063 2.083235 5.078770 12.379486 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144347 2.695856 1.567883 0.000000 16 C 5.116652 5.057504 3.898219 2.589665 1.478453 17 C 5.835192 5.739913 4.984261 3.819894 2.449582 18 C 6.398200 5.872312 5.301032 4.368240 2.816614 19 C 5.875095 4.962053 4.502877 3.884361 2.437483 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024528 4.833311 4.740909 25 C 10.211245 9.655282 7.301242 6.185125 5.972870 26 C 11.292287 10.882480 8.499214 7.339271 7.181639 27 C 12.584960 12.072776 9.697102 8.585155 8.355221 28 C 12.903028 12.175741 9.859098 8.844176 8.507835 29 C 11.977701 11.100379 8.854964 7.920836 7.522789 30 C 10.613764 9.797332 7.528344 6.552861 6.197615 31 C 14.299503 13.511059 11.215539 10.236610 9.863244 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195540 5.483788 4.174835 2.766743 2.218538 35 H 7.454246 6.919466 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003704 8.618418 7.404170 7.350335 39 H 13.432661 13.014005 10.621123 9.482157 9.287500 40 H 12.408052 11.373862 9.223630 8.393295 7.924366 41 H 9.942569 8.981504 6.797463 5.919167 5.502528 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083298 3.661890 2.647708 22 C 3.118580 4.179311 4.711225 4.633635 3.880059 23 C 4.785105 5.670367 6.419449 6.697108 6.157760 24 C 4.862174 5.630151 6.080298 6.236517 5.774573 25 C 6.107492 6.701708 6.966283 7.141184 6.828483 26 C 7.155339 7.721670 8.096208 8.395775 8.118486 27 C 8.360334 8.825398 9.067401 9.361561 9.174828 28 C 8.658372 9.038505 9.058601 9.245186 9.130761 29 C 7.822683 8.191425 8.070092 8.127912 8.011534 30 C 6.521230 6.991016 6.966197 7.000459 6.782502 31 C 10.017866 10.326315 10.263082 10.451499 10.406351 32 H 5.664163 6.313776 7.002074 6.630666 5.798991 33 H 5.513598 6.103211 5.986535 4.899299 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403375 3.725545 2.718673 37 H 5.620884 6.455972 7.292204 7.671049 7.171174 38 H 7.190507 7.817477 8.373535 8.754018 8.426569 39 H 9.207506 9.664798 9.977518 10.338962 10.161623 40 H 8.326694 8.617326 8.319334 8.282137 8.232174 41 H 5.995512 6.454662 6.286926 6.171680 5.937273 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010791 6.458562 8.787053 8.609345 9.786121 34 H 2.952530 3.073434 4.322283 4.697474 6.032272 35 H 4.929627 5.373522 6.847109 6.424922 7.131660 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475283 6.207025 7.351373 43 H 3.057996 4.073607 6.035688 6.087511 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776484 11.402045 33 H 11.074173 12.194522 12.175152 11.023471 9.775729 34 H 6.937770 8.214761 8.683280 7.987263 6.667067 35 H 8.197025 9.055427 8.979447 8.023043 7.045130 36 H 6.270538 7.329573 7.304651 6.205466 4.916327 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740132 9.747503 8.640719 7.374727 43 H 8.487250 9.693065 9.916904 8.980109 7.666286 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073594 5.610189 6.085547 0.000000 35 H 10.098277 8.024351 6.979208 4.187780 0.000000 36 H 8.618719 6.901069 4.882459 3.961573 5.184234 37 H 6.628427 9.736954 9.759679 5.032447 7.664704 38 H 4.579120 11.772930 11.295731 6.813316 8.525113 39 H 2.673591 14.052627 13.176774 8.982328 9.940525 40 H 2.673766 13.255373 11.196538 8.610482 8.216776 41 H 4.593569 10.783062 8.885520 6.287954 6.415701 42 H 11.050025 5.198643 2.576485 4.789561 6.248639 43 H 11.272317 4.796764 3.545950 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297927 0.000000 41 H 4.097630 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476805 8.882145 10.717041 8.887242 43 H 3.194339 6.906355 8.550985 10.577595 9.394351 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010033 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201958 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976013624 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000007 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2461 2409. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1843 675. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000994 0.000000119 -0.000000510 2 9 0.000000578 0.000001917 -0.000000482 3 9 0.000001354 -0.000000105 0.000000657 4 8 -0.000000448 -0.000000023 -0.000000194 5 1 -0.000000401 0.000000074 -0.000000223 6 7 0.000000872 -0.000000145 0.000000493 7 7 0.000000059 -0.000000130 0.000000071 8 7 0.000000429 -0.000000418 0.000000367 9 7 -0.000000253 -0.000000240 -0.000000055 10 7 -0.000000644 -0.000000555 -0.000000059 11 6 0.000000359 0.000000052 0.000000136 12 6 0.000000893 -0.000000428 0.000000576 13 6 0.000000257 -0.000000676 0.000000376 14 6 0.000000053 -0.000000170 0.000000109 15 6 0.000000425 0.000000258 0.000000109 16 6 0.000000381 0.000000894 -0.000000182 17 6 0.000000816 0.000001332 -0.000000163 18 6 0.000001290 0.000001290 0.000000107 19 6 0.000001525 0.000000795 0.000000393 20 6 0.000001126 0.000000272 0.000000441 21 6 0.000000097 -0.000000235 0.000000157 22 6 -0.000000337 -0.000000139 -0.000000114 23 6 -0.000001177 0.000000046 -0.000000574 24 6 -0.000000732 -0.000000126 -0.000000284 25 6 -0.000000723 -0.000000221 -0.000000248 26 6 -0.000001188 -0.000000118 -0.000000501 27 6 -0.000001162 -0.000000200 -0.000000469 28 6 -0.000000678 -0.000000392 -0.000000160 29 6 -0.000000219 -0.000000510 0.000000100 30 6 -0.000000237 -0.000000401 0.000000058 31 6 -0.000000655 -0.000000501 -0.000000147 32 1 0.000000194 0.000000309 -0.000000030 33 1 0.000001247 -0.000000670 0.000000848 34 1 -0.000000095 0.000000987 -0.000000428 35 1 0.000001522 0.000001582 0.000000093 36 1 0.000000373 -0.000000562 0.000000392 37 1 -0.000001580 0.000000167 -0.000000802 38 1 -0.000001562 0.000000034 -0.000000748 39 1 -0.000001523 -0.000000123 -0.000000668 40 1 0.000000161 -0.000000654 0.000000332 41 1 0.000000119 -0.000000494 0.000000251 42 1 0.000000608 -0.000000861 0.000000626 43 1 -0.000000130 -0.000001029 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001917 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 0.000000053 RMS 0.000000008 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 3.23D-11 DEPred=-2.15D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-6.21850036D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 -0.00000 0.00000 -0.00000 -0.00000 1.19204 D58 -2.07981 -0.00000 0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 -0.00000 0.00000 -0.00000 -0.00000 -0.09142 D76 3.02309 -0.00000 0.00000 -0.00000 -0.00000 3.02309 D77 1.24749 -0.00000 0.00000 -0.00000 -0.00000 1.24749 D78 -1.92118 -0.00000 0.00000 -0.00000 -0.00000 -1.92118 D79 -2.68799 -0.00000 0.00000 -0.00000 -0.00000 -2.68799 D80 0.42652 -0.00000 0.00000 -0.00000 -0.00000 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D86 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D87 -0.00068 -0.00000 0.00000 -0.00001 -0.00001 -0.00068 D88 3.14090 -0.00000 0.00000 -0.00001 -0.00001 3.14090 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.802695D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732443 5.276442 7.318766 2 9 0 -1.124402 7.878673 3.771738 3 9 0 3.833921 9.718404 3.960069 4 8 0 3.139082 5.677525 4.877588 5 1 0 3.376424 5.429724 3.957984 6 7 0 5.319162 7.406068 0.969670 7 7 0 4.495508 6.001711 2.519276 8 7 0 4.997233 7.113006 3.110252 9 7 0 2.016836 7.547591 8.471756 10 7 0 -0.447662 9.373951 15.437957 11 6 0 4.708895 6.227695 1.237369 12 6 0 5.478514 7.936213 2.169401 13 6 0 4.933967 7.260256 4.555044 14 6 0 3.530275 6.987458 5.059168 15 6 0 2.380725 8.044582 4.920321 16 6 0 1.044454 7.520384 4.566174 17 6 0 0.090675 8.348013 4.105424 18 6 0 0.283295 9.778571 4.194105 19 6 0 1.558781 10.217512 4.182683 20 6 0 2.589529 9.395961 4.384064 21 6 0 3.039316 7.615325 6.291256 22 6 0 2.290194 6.928051 7.363104 23 6 0 1.089558 5.482294 8.895306 24 6 0 1.332988 6.743731 9.357240 25 6 0 0.942551 7.293531 10.668604 26 6 0 0.246901 6.522313 11.606533 27 6 0 -0.112782 7.051949 12.832768 28 6 0 0.221321 8.374061 13.142954 29 6 0 0.916000 9.154756 12.215147 30 6 0 1.270557 8.614370 10.991015 31 6 0 -0.148920 8.927353 14.412698 32 1 0 4.414271 5.518371 0.477286 33 1 0 5.925158 8.892216 2.399022 34 1 0 0.837596 6.466759 4.694179 35 1 0 -0.579362 10.398769 4.431461 36 1 0 3.646314 8.420495 6.691195 37 1 0 0.579835 4.667493 9.386909 38 1 0 -0.019834 5.496007 11.383252 39 1 0 -0.651479 6.446415 13.552195 40 1 0 1.174771 10.179373 12.455835 41 1 0 1.808591 9.212724 10.266905 42 1 0 5.278480 8.256970 4.810774 43 1 0 5.595318 6.522930 5.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952150 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744466 5.127326 4.313013 0.981533 0.000000 6 N 7.596768 7.042333 4.061444 4.797128 4.075560 7 N 5.585306 6.055992 4.040716 2.739821 1.910340 8 N 5.634129 6.204694 2.977177 2.938845 2.485782 9 N 2.562885 5.662787 5.326307 4.204120 5.167976 10 N 9.352203 11.781108 12.255305 11.749455 12.726757 11 C 6.837217 6.570852 4.512618 4.002273 3.132727 12 C 6.900971 6.794799 3.014529 4.231890 3.728310 13 C 4.671556 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958883 16 C 3.617370 2.337399 3.602747 2.807237 3.190430 17 C 4.738725 1.344633 3.988858 4.125594 4.397078 18 C 5.668571 2.402002 3.558839 5.043932 5.341878 19 C 5.854857 3.583087 2.339856 4.857132 5.126132 20 C 5.130059 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045895 4.663669 2.908990 3.875529 23 C 1.714979 6.074142 7.059229 4.514501 5.441477 24 C 2.543202 6.206826 6.650774 4.946317 5.920660 25 C 3.989234 7.223672 7.697043 6.400944 7.377664 26 C 4.705738 8.068717 9.030510 7.372725 8.335944 27 C 6.079597 9.154731 10.070314 8.703364 9.673053 28 C 6.767562 9.480299 9.959091 9.170655 10.148274 29 C 6.299400 8.779679 8.773726 8.418610 9.386708 30 C 4.984026 7.641665 7.564650 7.034944 8.002510 31 C 8.197106 10.736913 11.213662 10.596729 11.574217 32 H 7.352318 6.863041 5.486972 4.584113 3.633214 33 H 7.406521 7.253131 2.737284 4.923388 4.573320 34 H 3.017626 2.587245 4.482195 2.439952 2.839555 35 H 6.318166 2.661425 4.490231 6.026277 6.368974 36 H 3.733875 5.619300 3.029655 3.327213 4.060541 37 H 2.444696 6.689264 8.096380 5.282413 6.154277 38 H 4.431560 8.051851 9.369296 7.234318 8.165388 39 H 6.775511 9.896078 11.083032 9.497808 10.454977 40 H 7.123146 9.273238 8.914124 9.030780 9.980977 41 H 4.918499 7.250471 6.643331 6.581229 7.521414 42 H 5.267632 6.497661 2.224014 3.351869 3.512603 43 H 4.666447 6.967225 3.798648 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149582 0.000000 10 N 15.699049 14.237248 13.664958 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483229 2.890401 2.442540 3.774918 11.368315 15 C 4.964852 3.796135 3.315162 3.604457 10.972131 16 C 5.587579 4.290214 4.232037 4.024902 11.129141 17 C 6.169059 5.236750 5.156541 4.838969 11.391605 18 C 6.433172 5.900208 5.522788 5.126474 11.274849 19 C 5.689300 5.400395 4.755105 5.072912 11.463795 20 C 4.802984 4.316378 3.554085 4.522574 11.463575 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579144 2.458612 5.385868 26 C 11.817432 10.044895 9.751993 3.743086 4.826393 27 C 13.052376 11.344930 10.983774 4.878459 3.505831 28 C 13.233058 11.694411 11.182786 5.072181 2.591208 29 C 12.202724 10.805761 10.184513 4.219928 3.506298 30 C 10.875595 9.433804 8.845826 2.835775 4.827477 31 C 14.592094 13.098991 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196468 33 H 2.149166 3.226977 2.128962 7.345821 14.520975 34 H 5.902432 4.280980 4.497670 4.102303 11.204125 35 H 7.465443 6.981753 6.606077 5.585110 11.054889 36 H 6.046762 4.896586 4.044461 2.566624 9.704409 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960628 9.809596 4.102905 5.626911 39 H 13.960280 12.182550 11.890604 5.843231 3.488282 40 H 12.521948 11.278978 10.552428 4.848529 3.489132 41 H 10.100826 8.806581 8.111346 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151318 2.778062 2.083235 5.078770 12.379484 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695857 1.567883 0.000000 16 C 5.116650 5.057502 3.898218 2.589665 1.478453 17 C 5.835189 5.739910 4.984260 3.819893 2.449582 18 C 6.398197 5.872308 5.301032 4.368240 2.816614 19 C 5.875094 4.962050 4.502877 3.884361 2.437483 20 C 4.942803 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808822 8.382866 6.024528 4.833311 4.740909 25 C 10.211245 9.655281 7.301241 6.185125 5.972870 26 C 11.292287 10.882479 8.499215 7.339271 7.181639 27 C 12.584960 12.072776 9.697102 8.585155 8.355221 28 C 12.903028 12.175740 9.859097 8.844175 8.507836 29 C 11.977701 11.100378 8.854963 7.920836 7.522791 30 C 10.613764 9.797331 7.528342 6.552861 6.197618 31 C 14.299503 13.511058 11.215538 10.236610 9.863245 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879962 4.054620 4.431527 34 H 5.195540 5.483787 4.174835 2.766743 2.218538 35 H 7.454243 6.919463 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003704 8.618419 7.404170 7.350333 39 H 13.432660 13.014005 10.621124 9.482157 9.287500 40 H 12.408052 11.373860 9.223627 8.393295 7.924369 41 H 9.942568 8.981503 6.797460 5.919166 5.502532 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083299 3.661891 2.647708 22 C 3.118580 4.179312 4.711227 4.633637 3.880059 23 C 4.785105 5.670369 6.419451 6.697109 6.157760 24 C 4.862176 5.630154 6.080302 6.236519 5.774573 25 C 6.107495 6.701712 6.966288 7.141188 6.828484 26 C 7.155339 7.721672 8.096210 8.395776 8.118486 27 C 8.360335 8.825401 9.067405 9.361563 9.174828 28 C 8.658375 9.038511 9.058608 9.245191 9.130763 29 C 7.822688 8.191434 8.070103 8.127920 8.011537 30 C 6.521235 6.991025 6.966207 7.000466 6.782505 31 C 10.017870 10.326322 10.263090 10.451504 10.406353 32 H 5.664162 6.313773 7.002071 6.630665 5.798991 33 H 5.513596 6.103208 5.986531 4.899296 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725546 2.718673 37 H 5.620884 6.455973 7.292206 7.671050 7.171174 38 H 7.190504 7.817475 8.373534 8.754017 8.426567 39 H 9.207506 9.664799 9.977520 10.338963 10.161623 40 H 8.326701 8.617337 8.319348 8.282147 8.232178 41 H 5.995519 6.454673 6.286940 6.171690 5.937277 42 H 4.304575 5.236327 5.258081 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050861 9.478892 10.911782 33 H 5.010790 6.458561 8.787053 8.609344 9.786120 34 H 2.952529 3.073433 4.322283 4.697474 6.032273 35 H 4.929629 5.373525 6.847112 6.424927 7.131668 36 H 1.084757 2.125538 4.475280 3.907789 4.939652 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207025 7.351372 43 H 3.057996 4.073607 6.035688 6.087511 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643861 12.776485 11.402046 33 H 11.074172 12.194521 12.175151 11.023469 9.775728 34 H 6.937769 8.214761 8.683282 7.987267 6.667071 35 H 8.197029 9.055433 8.979457 8.023057 7.045143 36 H 6.270538 7.329573 7.304651 6.205465 4.916326 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740132 9.747502 8.640717 7.374725 43 H 8.487251 9.693065 9.916902 8.980106 7.666283 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073596 5.610189 6.085546 0.000000 35 H 10.098289 8.024347 6.979204 4.187780 0.000000 36 H 8.618718 6.901069 4.882458 3.961572 5.184237 37 H 6.628427 9.736954 9.759678 5.032446 7.664707 38 H 4.579120 11.772930 11.295731 6.813313 8.525113 39 H 2.673591 14.052627 13.176773 8.982327 9.940528 40 H 2.673766 13.255373 11.196536 8.610487 8.216794 41 H 4.593569 10.783063 8.885518 6.287959 6.415718 42 H 11.050024 5.198644 2.576485 4.789561 6.248640 43 H 11.272315 4.796763 3.545951 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514081 6.336645 4.950902 4.297927 0.000000 41 H 4.097628 4.789922 4.289912 4.949499 2.475389 42 H 2.495334 7.476806 8.882146 10.717041 8.887239 43 H 3.194339 6.906355 8.550987 10.577596 9.394347 41 42 43 41 H 0.000000 42 H 6.536281 0.000000 43 H 7.010029 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975533018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2714 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 99. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2609 604. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000975 0.000000116 -0.000000511 2 9 0.000000511 0.000001901 -0.000000490 3 9 0.000001355 -0.000000100 0.000000646 4 8 -0.000000435 -0.000000033 -0.000000226 5 1 -0.000000407 0.000000070 -0.000000203 6 7 0.000000876 -0.000000158 0.000000497 7 7 0.000000009 -0.000000144 0.000000062 8 7 0.000000438 -0.000000393 0.000000382 9 7 -0.000000256 -0.000000254 -0.000000091 10 7 -0.000000650 -0.000000573 -0.000000134 11 6 0.000000374 0.000000082 0.000000133 12 6 0.000000916 -0.000000460 0.000000541 13 6 0.000000240 -0.000000679 0.000000410 14 6 -0.000000000 -0.000000142 0.000000107 15 6 0.000000447 0.000000242 0.000000077 16 6 0.000000379 0.000000933 -0.000000196 17 6 0.000000923 0.000001274 -0.000000127 18 6 0.000001289 0.000001337 0.000000126 19 6 0.000001529 0.000000799 0.000000406 20 6 0.000001102 0.000000236 0.000000425 21 6 0.000000091 -0.000000235 0.000000179 22 6 -0.000000325 -0.000000125 -0.000000105 23 6 -0.000001162 0.000000041 -0.000000580 24 6 -0.000000738 -0.000000102 -0.000000262 25 6 -0.000000716 -0.000000211 -0.000000240 26 6 -0.000001149 -0.000000126 -0.000000510 27 6 -0.000001150 -0.000000226 -0.000000455 28 6 -0.000000682 -0.000000409 -0.000000190 29 6 -0.000000232 -0.000000472 0.000000071 30 6 -0.000000260 -0.000000427 0.000000035 31 6 -0.000000669 -0.000000457 -0.000000017 32 1 0.000000186 0.000000317 -0.000000025 33 1 0.000001250 -0.000000672 0.000000857 34 1 -0.000000097 0.000001000 -0.000000441 35 1 0.000001524 0.000001583 0.000000118 36 1 0.000000365 -0.000000566 0.000000390 37 1 -0.000001583 0.000000159 -0.000000799 38 1 -0.000001535 0.000000023 -0.000000735 39 1 -0.000001505 -0.000000129 -0.000000654 40 1 0.000000131 -0.000000643 0.000000324 41 1 0.000000100 -0.000000485 0.000000240 42 1 0.000000608 -0.000000858 0.000000622 43 1 -0.000000118 -0.000001035 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 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 0.000000179 RMS 0.000000040 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 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.80589837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.02598 0.97402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 -0.00000 0.00000 -0.00000 0.00000 2.11364 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 -0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 0.00000 1.19204 D58 -2.07981 0.00000 0.00000 -0.00000 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69570 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 -0.00000 0.00000 -0.09142 D76 3.02309 0.00000 0.00000 -0.00000 0.00000 3.02309 D77 1.24749 0.00000 0.00000 -0.00000 0.00000 1.24749 D78 -1.92118 0.00000 0.00000 -0.00000 0.00000 -1.92118 D79 -2.68799 0.00000 0.00000 -0.00000 0.00000 -2.68799 D80 0.42652 0.00000 0.00000 -0.00000 0.00000 0.42652 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D86 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 D87 -0.00068 0.00000 0.00000 0.00000 0.00001 -0.00068 D88 3.14090 0.00000 0.00001 0.00000 0.00001 3.14090 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.573797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732442 5.276442 7.318766 2 9 0 -1.124402 7.878677 3.771740 3 9 0 3.833923 9.718404 3.960070 4 8 0 3.139081 5.677524 4.877587 5 1 0 3.376423 5.429724 3.957984 6 7 0 5.319162 7.406067 0.969670 7 7 0 4.495507 6.001711 2.519276 8 7 0 4.997233 7.113005 3.110252 9 7 0 2.016836 7.547590 8.471756 10 7 0 -0.447663 9.373952 15.437956 11 6 0 4.708894 6.227695 1.237369 12 6 0 5.478514 7.936212 2.169400 13 6 0 4.933967 7.260254 4.555044 14 6 0 3.530275 6.987457 5.059168 15 6 0 2.380726 8.044582 4.920321 16 6 0 1.044454 7.520386 4.566175 17 6 0 0.090676 8.348015 4.105425 18 6 0 0.283297 9.778573 4.194107 19 6 0 1.558783 10.217513 4.182685 20 6 0 2.589530 9.395961 4.384065 21 6 0 3.039317 7.615324 6.291256 22 6 0 2.290194 6.928051 7.363104 23 6 0 1.089558 5.482294 8.895306 24 6 0 1.332988 6.743731 9.357240 25 6 0 0.942551 7.293530 10.668604 26 6 0 0.246905 6.522311 11.606535 27 6 0 -0.112778 7.051947 12.832770 28 6 0 0.221320 8.374061 13.142953 29 6 0 0.915995 9.154758 12.215144 30 6 0 1.270552 8.614371 10.991013 31 6 0 -0.148921 8.927353 14.412697 32 1 0 4.414269 5.518371 0.477285 33 1 0 5.925158 8.892215 2.399022 34 1 0 0.837596 6.466760 4.694179 35 1 0 -0.579360 10.398772 4.431463 36 1 0 3.646315 8.420494 6.691195 37 1 0 0.579834 4.667493 9.386908 38 1 0 -0.019825 5.496004 11.383256 39 1 0 -0.651471 6.446411 13.552198 40 1 0 1.174762 10.179376 12.455831 41 1 0 1.808583 9.212726 10.266901 42 1 0 5.278481 8.256968 4.810774 43 1 0 5.595317 6.522928 5.016551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952150 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744466 5.127327 4.313013 0.981533 0.000000 6 N 7.596768 7.042334 4.061444 4.797128 4.075560 7 N 5.585306 6.055992 4.040716 2.739821 1.910340 8 N 5.634129 6.204694 2.977177 2.938845 2.485782 9 N 2.562885 5.662786 5.326307 4.204120 5.167976 10 N 9.352203 11.781105 12.255305 11.749455 12.726757 11 C 6.837217 6.570853 4.512618 4.002273 3.132727 12 C 6.900971 6.794799 3.014529 4.231890 3.728310 13 C 4.671556 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958883 16 C 3.617371 2.337399 3.602747 2.807237 3.190430 17 C 4.738725 1.344633 3.988858 4.125594 4.397078 18 C 5.668571 2.402002 3.558839 5.043932 5.341879 19 C 5.854857 3.583087 2.339856 4.857132 5.126132 20 C 5.130059 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045895 4.663669 2.908990 3.875529 23 C 1.714979 6.074142 7.059230 4.514501 5.441477 24 C 2.543202 6.206825 6.650775 4.946317 5.920660 25 C 3.989234 7.223671 7.697043 6.400944 7.377664 26 C 4.705738 8.068719 9.030511 7.372725 8.335944 27 C 6.079597 9.154733 10.070315 8.703364 9.673053 28 C 6.767562 9.480296 9.959091 9.170655 10.148274 29 C 6.299400 8.779674 8.773725 8.418610 9.386708 30 C 4.984026 7.641659 7.564650 7.034944 8.002510 31 C 8.197106 10.736911 11.213662 10.596729 11.574217 32 H 7.352318 6.863042 5.486972 4.584113 3.633214 33 H 7.406521 7.253131 2.737284 4.923388 4.573320 34 H 3.017626 2.587245 4.482195 2.439952 2.839555 35 H 6.318165 2.661425 4.490231 6.026277 6.368975 36 H 3.733875 5.619299 3.029656 3.327213 4.060541 37 H 2.444696 6.689263 8.096380 5.282413 6.154277 38 H 4.431560 8.051857 9.369297 7.234318 8.165388 39 H 6.775511 9.896081 11.083033 9.497807 10.454977 40 H 7.123146 9.273231 8.914123 9.030780 9.980977 41 H 4.918500 7.250463 6.643330 6.581230 7.521414 42 H 5.267632 6.497661 2.224014 3.351869 3.512603 43 H 4.666447 6.967225 3.798648 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149582 0.000000 10 N 15.699049 14.237249 13.664958 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483229 2.890401 2.442540 3.774918 11.368316 15 C 4.964852 3.796135 3.315162 3.604457 10.972131 16 C 5.587579 4.290214 4.232037 4.024902 11.129140 17 C 6.169059 5.236750 5.156542 4.838969 11.391603 18 C 6.433173 5.900208 5.522788 5.126473 11.274847 19 C 5.689301 5.400395 4.755105 5.072912 11.463793 20 C 4.802984 4.316378 3.554085 4.522574 11.463575 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579144 2.458612 5.385868 26 C 11.817432 10.044895 9.751992 3.743086 4.826393 27 C 13.052376 11.344930 10.983774 4.878459 3.505831 28 C 13.233058 11.694411 11.182786 5.072181 2.591208 29 C 12.202725 10.805761 10.184514 4.219928 3.506298 30 C 10.875595 9.433804 8.845827 2.835775 4.827477 31 C 14.592094 13.098991 12.550698 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196468 33 H 2.149166 3.226977 2.128962 7.345821 14.520975 34 H 5.902432 4.280980 4.497670 4.102303 11.204125 35 H 7.465444 6.981754 6.606077 5.585109 11.054885 36 H 6.046762 4.896586 4.044461 2.566624 9.704410 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960628 9.809595 4.102905 5.626911 39 H 13.960280 12.182550 11.890603 5.843231 3.488282 40 H 12.521948 11.278978 10.552429 4.848529 3.489132 41 H 10.100826 8.806582 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151318 2.778062 2.083235 5.078770 12.379485 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695857 1.567883 0.000000 16 C 5.116651 5.057502 3.898218 2.589665 1.478453 17 C 5.835190 5.739911 4.984260 3.819893 2.449582 18 C 6.398198 5.872309 5.301032 4.368240 2.816614 19 C 5.875094 4.962050 4.502877 3.884361 2.437483 20 C 4.942803 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871059 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808822 8.382866 6.024528 4.833311 4.740909 25 C 10.211245 9.655281 7.301242 6.185125 5.972870 26 C 11.292287 10.882479 8.499214 7.339270 7.181640 27 C 12.584960 12.072776 9.697101 8.585155 8.355222 28 C 12.903028 12.175741 9.859097 8.844175 8.507836 29 C 11.977701 11.100378 8.854964 7.920836 7.522790 30 C 10.613764 9.797331 7.528343 6.552861 6.197616 31 C 14.299503 13.511058 11.215538 10.236610 9.863245 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879962 4.054620 4.431527 34 H 5.195540 5.483787 4.174835 2.766743 2.218538 35 H 7.454243 6.919463 6.345261 5.377749 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003703 8.618418 7.404170 7.350335 39 H 13.432660 13.014004 10.621123 9.482157 9.287501 40 H 12.408052 11.373861 9.223629 8.393295 7.924367 41 H 9.942568 8.981503 6.797462 5.919167 5.502529 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742883 4.083299 3.661890 2.647708 22 C 3.118580 4.179312 4.711226 4.633637 3.880059 23 C 4.785105 5.670368 6.419450 6.697109 6.157760 24 C 4.862175 5.630153 6.080301 6.236519 5.774573 25 C 6.107494 6.701711 6.966287 7.141187 6.828483 26 C 7.155341 7.721674 8.096212 8.395778 8.118487 27 C 8.360336 8.825402 9.067406 9.361564 9.174829 28 C 8.658374 9.038510 9.058606 9.245189 9.130763 29 C 7.822685 8.191430 8.070098 8.127916 8.011535 30 C 6.521232 6.991021 6.966202 7.000462 6.782503 31 C 10.017869 10.326320 10.263088 10.451503 10.406352 32 H 5.664162 6.313774 7.002072 6.630665 5.798991 33 H 5.513596 6.103208 5.986531 4.899296 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403376 3.725546 2.718673 37 H 5.620884 6.455972 7.292205 7.671049 7.171174 38 H 7.190508 7.817480 8.373538 8.754020 8.426570 39 H 9.207508 9.664802 9.977523 10.338965 10.161624 40 H 8.326697 8.617331 8.319341 8.282141 8.232175 41 H 5.995514 6.454666 6.286932 6.171684 5.937274 42 H 4.304575 5.236327 5.258081 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010790 6.458561 8.787053 8.609344 9.786120 34 H 2.952530 3.073434 4.322283 4.697474 6.032273 35 H 4.929628 5.373524 6.847111 6.424926 7.131666 36 H 1.084757 2.125538 4.475280 3.907789 4.939652 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207025 7.351372 43 H 3.057996 4.073608 6.035688 6.087511 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776485 11.402046 33 H 11.074172 12.194521 12.175151 11.023470 9.775728 34 H 6.937771 8.214762 8.683282 7.987265 6.667069 35 H 8.197031 9.055434 8.979455 8.023051 7.045137 36 H 6.270538 7.329573 7.304651 6.205465 4.916327 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740132 9.747502 8.640718 7.374726 43 H 8.487249 9.693064 9.916903 8.980108 7.666285 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073596 5.610189 6.085546 0.000000 35 H 10.098286 8.024348 6.979204 4.187780 0.000000 36 H 8.618719 6.901069 4.882458 3.961572 5.184236 37 H 6.628427 9.736954 9.759678 5.032446 7.664706 38 H 4.579120 11.772930 11.295731 6.813317 8.525118 39 H 2.673591 14.052627 13.176773 8.982330 9.940531 40 H 2.673766 13.255373 11.196537 8.610484 8.216785 41 H 4.593569 10.783063 8.885518 6.287955 6.415708 42 H 11.050024 5.198644 2.576485 4.789561 6.248640 43 H 11.272316 4.796763 3.545951 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297927 0.000000 41 H 4.097629 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882144 10.717040 8.887241 43 H 3.194339 6.906355 8.550984 10.577594 9.394350 41 42 43 41 H 0.000000 42 H 6.536283 0.000000 43 H 7.010032 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975766639 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2645. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2827 2678. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000943 0.000000177 -0.000000523 2 9 0.000000417 0.000001865 -0.000000532 3 9 0.000001336 -0.000000084 0.000000671 4 8 -0.000000414 -0.000000016 -0.000000209 5 1 -0.000000406 0.000000066 -0.000000204 6 7 0.000000841 -0.000000192 0.000000582 7 7 0.000000005 -0.000000236 0.000000051 8 7 0.000000458 -0.000000345 0.000000426 9 7 -0.000000231 -0.000000272 -0.000000191 10 7 -0.000000610 -0.000000606 -0.000000171 11 6 0.000000427 0.000000151 0.000000069 12 6 0.000000910 -0.000000443 0.000000418 13 6 0.000000218 -0.000000681 0.000000463 14 6 -0.000000045 -0.000000127 0.000000135 15 6 0.000000354 0.000000295 0.000000052 16 6 0.000000449 0.000000936 -0.000000152 17 6 0.000001065 0.000001235 -0.000000072 18 6 0.000001259 0.000001337 0.000000094 19 6 0.000001587 0.000000836 0.000000370 20 6 0.000001096 0.000000129 0.000000473 21 6 0.000000062 -0.000000253 0.000000178 22 6 -0.000000298 -0.000000106 -0.000000121 23 6 -0.000001175 -0.000000002 -0.000000577 24 6 -0.000000760 -0.000000078 -0.000000214 25 6 -0.000000727 -0.000000201 -0.000000229 26 6 -0.000001221 -0.000000101 -0.000000547 27 6 -0.000001229 -0.000000270 -0.000000508 28 6 -0.000000655 -0.000000432 -0.000000241 29 6 -0.000000122 -0.000000472 0.000000053 30 6 -0.000000195 -0.000000450 0.000000059 31 6 -0.000000733 -0.000000381 0.000000131 32 1 0.000000191 0.000000314 -0.000000006 33 1 0.000001239 -0.000000675 0.000000866 34 1 -0.000000098 0.000001050 -0.000000443 35 1 0.000001503 0.000001596 0.000000102 36 1 0.000000352 -0.000000587 0.000000378 37 1 -0.000001589 0.000000145 -0.000000785 38 1 -0.000001593 0.000000045 -0.000000759 39 1 -0.000001561 -0.000000109 -0.000000666 40 1 0.000000186 -0.000000656 0.000000359 41 1 0.000000148 -0.000000503 0.000000267 42 1 0.000000610 -0.000000858 0.000000614 43 1 -0.000000108 -0.000001040 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001865 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 0.000000259 RMS 0.000000058 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 1.14D-11 DEPred=-3.57D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-8.25608988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38390 0.61610 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11364 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 0.00001 0.00001 0.09527 D25 -1.97484 0.00000 -0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49109 D57 1.19204 -0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07981 -0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00000 0.00001 0.00001 -0.09141 D76 3.02309 -0.00000 -0.00000 0.00001 0.00001 3.02310 D77 1.24749 -0.00000 -0.00000 0.00001 0.00001 1.24750 D78 -1.92118 -0.00000 -0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 -0.00000 -0.00000 0.00001 0.00001 -2.68798 D80 0.42652 -0.00000 -0.00000 0.00001 0.00001 0.42653 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D86 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D87 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D88 3.14090 -0.00000 -0.00000 -0.00000 -0.00000 3.14090 D89 -3.14149 0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 -0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.824102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732459 5.276436 7.318771 2 9 0 -1.124405 7.878683 3.771763 3 9 0 3.833923 9.718402 3.960065 4 8 0 3.139082 5.677523 4.877585 5 1 0 3.376421 5.429724 3.957980 6 7 0 5.319159 7.406067 0.969664 7 7 0 4.495500 6.001712 2.519270 8 7 0 4.997231 7.113004 3.110246 9 7 0 2.016841 7.547588 8.471755 10 7 0 -0.447684 9.373959 15.437944 11 6 0 4.708886 6.227697 1.237363 12 6 0 5.478514 7.936210 2.169395 13 6 0 4.933969 7.260252 4.555038 14 6 0 3.530278 6.987455 5.059166 15 6 0 2.380729 8.044581 4.920324 16 6 0 1.044455 7.520387 4.566184 17 6 0 0.090676 8.348018 4.105442 18 6 0 0.283299 9.778576 4.194127 19 6 0 1.558785 10.217514 4.182697 20 6 0 2.589533 9.395960 4.384068 21 6 0 3.039324 7.615321 6.291257 22 6 0 2.290203 6.928048 7.363106 23 6 0 1.089571 5.482289 8.895309 24 6 0 1.332995 6.743728 9.357241 25 6 0 0.942552 7.293530 10.668602 26 6 0 0.246904 6.522312 11.606532 27 6 0 -0.112784 7.051950 12.832764 28 6 0 0.221311 8.374065 13.142946 29 6 0 0.915988 9.154760 12.215138 30 6 0 1.270550 8.614372 10.991010 31 6 0 -0.148937 8.927359 14.412687 32 1 0 4.414258 5.518376 0.477279 33 1 0 5.925163 8.892211 2.399017 34 1 0 0.837597 6.466762 4.694186 35 1 0 -0.579355 10.398776 4.431490 36 1 0 3.646325 8.420490 6.691195 37 1 0 0.579851 4.667487 9.386913 38 1 0 -0.019824 5.496003 11.383254 39 1 0 -0.651479 6.446414 13.552192 40 1 0 1.174752 10.179379 12.455824 41 1 0 1.808583 9.212726 10.266899 42 1 0 5.278483 8.256966 4.810768 43 1 0 5.595320 6.522925 5.016543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313012 0.981533 0.000000 6 N 7.596769 7.042346 4.061442 4.797129 4.075561 7 N 5.585305 6.055996 4.040712 2.739821 1.910339 8 N 5.634128 6.204699 2.977175 2.938845 2.485782 9 N 2.562885 5.662771 5.326309 4.204121 5.167976 10 N 9.352203 11.781069 12.255306 11.749457 12.726757 11 C 6.837217 6.570861 4.512614 4.002274 3.132728 12 C 6.900971 6.794809 3.014529 4.231891 3.728312 13 C 4.671553 6.140022 2.758005 2.414681 2.476544 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617375 2.337399 3.602746 2.807238 3.190431 17 C 4.738729 1.344633 3.988857 4.125595 4.397080 18 C 5.668574 2.402002 3.558839 5.043932 5.341880 19 C 5.854859 3.583087 2.339856 4.857132 5.126133 20 C 5.130062 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045889 4.663672 2.908990 3.875529 23 C 1.714979 6.074136 7.059232 4.514501 5.441476 24 C 2.543202 6.206810 6.650776 4.946318 5.920660 25 C 3.989234 7.223649 7.697044 6.400945 7.377664 26 C 4.705739 8.068695 9.030512 7.372726 8.335944 27 C 6.079597 9.154704 10.070316 8.703365 9.673053 28 C 6.767562 9.480265 9.959092 9.170656 10.148274 29 C 6.299400 8.779645 8.773726 8.418611 9.386708 30 C 4.984026 7.641634 7.564651 7.034945 8.002511 31 C 8.197106 10.736877 11.213663 10.596730 11.574217 32 H 7.352319 6.863050 5.486967 4.584113 3.633214 33 H 7.406522 7.253142 2.737288 4.923389 4.573321 34 H 3.017631 2.587245 4.482194 2.439953 2.839556 35 H 6.318168 2.661426 4.490231 6.026277 6.368976 36 H 3.733873 5.619297 3.029660 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282412 6.154277 38 H 4.431560 8.051835 9.369298 7.234318 8.165388 39 H 6.775511 9.896052 11.083034 9.497808 10.454977 40 H 7.123146 9.273200 8.914124 9.030781 9.980978 41 H 4.918500 7.250440 6.643332 6.581230 7.521415 42 H 5.267630 6.497661 2.224016 3.351869 3.512604 43 H 4.666442 6.967227 3.798649 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149583 0.000000 10 N 15.699051 14.237249 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892123 12.323457 14 C 4.483231 2.890401 2.442540 3.774918 11.368317 15 C 4.964854 3.796133 3.315162 3.604453 10.972124 16 C 5.587585 4.290214 4.232039 4.024893 11.129124 17 C 6.169069 5.236752 5.156545 4.838956 11.391575 18 C 6.433183 5.900210 5.522791 5.126459 11.274817 19 C 5.689308 5.400395 4.755107 5.072903 11.463773 20 C 4.802987 4.316376 3.554085 4.522570 11.463566 21 C 5.793167 4.353397 3.768892 2.409281 9.945548 22 C 7.090781 5.402238 5.044702 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251753 1.377650 6.860313 25 C 10.641275 8.983532 8.579146 2.458613 5.385868 26 C 11.817434 10.044895 9.751994 3.743086 4.826393 27 C 13.052377 11.344931 10.983776 4.878459 3.505831 28 C 13.233060 11.694411 11.182788 5.072181 2.591208 29 C 12.202726 10.805762 10.184516 4.219928 3.506299 30 C 10.875596 9.433804 8.845829 2.835775 4.827477 31 C 14.592096 13.098992 12.550701 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345824 14.520980 34 H 5.902437 4.280980 4.497672 4.102296 11.204110 35 H 7.465455 6.981755 6.606080 5.585092 11.054846 36 H 6.046763 4.896585 4.044461 2.566626 9.704413 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960628 9.809597 4.102905 5.626911 39 H 13.960281 12.182550 11.890606 5.843231 3.488282 40 H 12.521950 11.278979 10.552432 4.848530 3.489133 41 H 10.100828 8.806582 8.111349 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123264 43 H 4.151317 2.778064 2.083235 5.078773 12.379495 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144349 2.695856 1.567882 0.000000 16 C 5.116654 5.057508 3.898219 2.589665 1.478453 17 C 5.835196 5.739919 4.984261 3.819893 2.449582 18 C 6.398204 5.872318 5.301032 4.368240 2.816614 19 C 5.875097 4.962057 4.502877 3.884361 2.437483 20 C 4.942803 3.921972 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580339 22 C 6.623084 6.177083 3.871059 2.617146 2.687383 23 C 8.502895 8.397766 6.064528 4.789423 4.902340 24 C 8.808822 8.382868 6.024529 4.833311 4.740907 25 C 10.211245 9.655284 7.301244 6.185125 5.972866 26 C 11.292287 10.882481 8.499217 7.339271 7.181635 27 C 12.584960 12.072779 9.697105 8.585155 8.355216 28 C 12.903028 12.175744 9.859102 8.844176 8.507830 29 C 11.977701 11.100382 8.854968 7.920837 7.522784 30 C 10.613764 9.797334 7.528347 6.552862 6.197611 31 C 14.299503 13.511062 11.215544 10.236611 9.863238 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195542 5.483791 4.174836 2.766742 2.218538 35 H 7.454250 6.919472 6.345261 5.377748 3.813567 36 H 5.973413 4.902869 2.750881 2.174988 2.208851 37 H 9.268137 9.315258 7.001985 5.728584 5.882036 38 H 11.217628 11.003705 8.618420 7.404170 7.350331 39 H 13.432660 13.014007 10.621127 9.482157 9.287495 40 H 12.408052 11.373864 9.223634 8.393296 7.924361 41 H 9.942569 8.981506 6.797466 5.919167 5.502525 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180765 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639014 3.742881 4.083296 3.661889 2.647708 22 C 3.118577 4.179307 4.711221 4.633634 3.880059 23 C 4.785103 5.670364 6.419445 6.697106 6.157760 24 C 4.862168 5.630141 6.080289 6.236511 5.774570 25 C 6.107483 6.701694 6.966269 7.141175 6.828478 26 C 7.155330 7.721655 8.096192 8.395765 8.118481 27 C 8.360322 8.825380 9.067383 9.361549 9.174822 28 C 8.658360 9.038486 9.058580 9.245172 9.130755 29 C 7.822671 8.191406 8.070072 8.127899 8.011528 30 C 6.521220 6.991000 6.966179 7.000447 6.782497 31 C 10.017853 10.326294 10.263059 10.451484 10.406344 32 H 5.664165 6.313779 7.002077 6.630667 5.798990 33 H 5.513603 6.103218 5.986542 4.899305 3.914156 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718674 37 H 5.620883 6.455969 7.292202 7.671048 7.171174 38 H 7.190498 7.817463 8.373521 8.754010 8.426565 39 H 9.207494 9.664780 9.977500 10.338950 10.161617 40 H 8.326682 8.617306 8.319313 8.282123 8.232168 41 H 5.995503 6.454647 6.286910 6.171670 5.937268 42 H 4.304574 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050861 9.478892 10.911781 33 H 5.010792 6.458563 8.787054 8.609347 9.786123 34 H 2.952529 3.073431 4.322281 4.697468 6.032263 35 H 4.929624 5.373517 6.847104 6.424910 7.131642 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207026 7.351375 43 H 3.057996 4.073608 6.035687 6.087514 7.361239 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926231 13.247791 13.643859 12.776483 11.402045 33 H 11.074175 12.194525 12.175155 11.023475 9.775732 34 H 6.937761 8.214750 8.683269 7.987252 6.667058 35 H 8.197005 9.055404 8.979420 8.023017 7.045108 36 H 6.270540 7.329575 7.304654 6.205468 4.916330 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631814 9.740136 9.747507 8.640723 7.374730 43 H 8.487255 9.693072 9.916911 8.980116 7.666292 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073582 5.610191 6.085551 0.000000 35 H 10.098248 8.024355 6.979215 4.187780 0.000000 36 H 8.618722 6.901068 4.882460 3.961572 5.184231 37 H 6.628427 9.736954 9.759679 5.032445 7.664701 38 H 4.579120 11.772929 11.295733 6.813308 8.525096 39 H 2.673591 14.052626 13.176777 8.982317 9.940501 40 H 2.673766 13.255372 11.196542 8.610471 8.216748 41 H 4.593570 10.783062 8.885523 6.287946 6.415680 42 H 11.050030 5.198643 2.576485 4.789561 6.248638 43 H 11.272325 4.796764 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633904 2.243084 0.000000 39 H 8.333149 4.693645 2.450829 0.000000 40 H 6.514085 6.336646 4.950902 4.297927 0.000000 41 H 4.097632 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476805 8.882147 10.717044 8.887247 43 H 3.194338 6.906354 8.550989 10.577602 9.394359 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010039 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201961 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3978473826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000011 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1402. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1155 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1402. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3103 2921. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001042 0.000000057 -0.000000493 2 9 0.000000813 0.000001976 -0.000000426 3 9 0.000001296 -0.000000152 0.000000692 4 8 -0.000000486 -0.000000012 -0.000000170 5 1 -0.000000396 0.000000081 -0.000000238 6 7 0.000000876 -0.000000150 0.000000428 7 7 0.000000144 -0.000000028 0.000000080 8 7 0.000000399 -0.000000484 0.000000350 9 7 -0.000000299 -0.000000176 0.000000123 10 7 -0.000000662 -0.000000516 0.000000043 11 6 0.000000313 -0.000000015 0.000000155 12 6 0.000000861 -0.000000404 0.000000707 13 6 0.000000256 -0.000000677 0.000000312 14 6 0.000000205 -0.000000190 0.000000079 15 6 0.000000625 0.000000258 0.000000215 16 6 0.000000254 0.000000860 -0.000000228 17 6 0.000000445 0.000001541 -0.000000301 18 6 0.000001356 0.000001209 0.000000122 19 6 0.000001402 0.000000650 0.000000425 20 6 0.000001233 0.000000501 0.000000373 21 6 0.000000158 -0.000000225 0.000000071 22 6 -0.000000399 -0.000000191 -0.000000109 23 6 -0.000001189 0.000000096 -0.000000551 24 6 -0.000000717 -0.000000200 -0.000000354 25 6 -0.000000720 -0.000000243 -0.000000276 26 6 -0.000001192 -0.000000118 -0.000000483 27 6 -0.000001148 -0.000000198 -0.000000473 28 6 -0.000000673 -0.000000373 -0.000000133 29 6 -0.000000238 -0.000000532 0.000000112 30 6 -0.000000239 -0.000000371 0.000000062 31 6 -0.000000624 -0.000000562 -0.000000305 32 1 0.000000194 0.000000293 -0.000000049 33 1 0.000001258 -0.000000649 0.000000838 34 1 -0.000000114 0.000000837 -0.000000400 35 1 0.000001563 0.000001548 0.000000067 36 1 0.000000392 -0.000000539 0.000000401 37 1 -0.000001553 0.000000201 -0.000000825 38 1 -0.000001557 0.000000041 -0.000000745 39 1 -0.000001518 -0.000000122 -0.000000670 40 1 0.000000165 -0.000000649 0.000000332 41 1 0.000000115 -0.000000496 0.000000255 42 1 0.000000608 -0.000000867 0.000000629 43 1 -0.000000165 -0.000001011 0.000000355 ------------------------------------------------------------------- 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 0.000000217 RMS 0.000000037 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 3.18D-12 DEPred=-1.82D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.19074143D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92565 0.07435 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00001 -2.07981 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00001 -0.00001 -0.09143 D76 3.02310 -0.00000 -0.00000 -0.00001 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00000 -0.00001 -0.00001 1.24749 D78 -1.92117 -0.00000 -0.00000 -0.00001 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00000 -0.00001 -0.00001 -2.68799 D80 0.42653 -0.00000 -0.00000 -0.00001 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D86 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D87 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D88 3.14090 -0.00000 0.00000 -0.00000 -0.00000 3.14090 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.329183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732438 5.276444 7.318764 2 9 0 -1.124401 7.878672 3.771732 3 9 0 3.833920 9.718405 3.960070 4 8 0 3.139082 5.677525 4.877588 5 1 0 3.376426 5.429724 3.957985 6 7 0 5.319163 7.406067 0.969672 7 7 0 4.495512 6.001710 2.519279 8 7 0 4.997235 7.113006 3.110254 9 7 0 2.016834 7.547591 8.471756 10 7 0 -0.447655 9.373949 15.437960 11 6 0 4.708898 6.227694 1.237372 12 6 0 5.478513 7.936214 2.169402 13 6 0 4.933967 7.260257 4.555045 14 6 0 3.530275 6.987459 5.059168 15 6 0 2.380724 8.044583 4.920320 16 6 0 1.044453 7.520384 4.566171 17 6 0 0.090675 8.348012 4.105420 18 6 0 0.283294 9.778570 4.194101 19 6 0 1.558780 10.217512 4.182681 20 6 0 2.589528 9.395961 4.384063 21 6 0 3.039314 7.615326 6.291256 22 6 0 2.290191 6.928053 7.363104 23 6 0 1.089554 5.482295 8.895305 24 6 0 1.332986 6.743732 9.357240 25 6 0 0.942550 7.293531 10.668604 26 6 0 0.246901 6.522313 11.606533 27 6 0 -0.112781 7.051948 12.832769 28 6 0 0.221324 8.374060 13.142956 29 6 0 0.916003 9.154755 12.215148 30 6 0 1.270558 8.614369 10.991016 31 6 0 -0.148915 8.927351 14.412700 32 1 0 4.414276 5.518368 0.477289 33 1 0 5.925155 8.892218 2.399023 34 1 0 0.837596 6.466759 4.694175 35 1 0 -0.579364 10.398768 4.431456 36 1 0 3.646311 8.420497 6.691195 37 1 0 0.579830 4.667495 9.386907 38 1 0 -0.019835 5.496008 11.383252 39 1 0 -0.651477 6.446414 13.552196 40 1 0 1.174775 10.179372 12.455837 41 1 0 1.808592 9.212723 10.266906 42 1 0 5.278479 8.256971 4.810775 43 1 0 5.595317 6.522931 5.016554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845849 4.923947 4.201589 0.000000 5 H 3.744466 5.127327 4.313014 0.981533 0.000000 6 N 7.596767 7.042330 4.061445 4.797127 4.075559 7 N 5.585307 6.055993 4.040719 2.739822 1.910340 8 N 5.634130 6.204694 2.977178 2.938845 2.485781 9 N 2.562885 5.662791 5.326307 4.204120 5.167976 10 N 9.352203 11.781117 12.255306 11.749455 12.726757 11 C 6.837217 6.570852 4.512620 4.002273 3.132727 12 C 6.900970 6.794796 3.014529 4.231889 3.728310 13 C 4.671557 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379104 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958884 16 C 3.617369 2.337399 3.602747 2.807237 3.190430 17 C 4.738724 1.344633 3.988858 4.125594 4.397078 18 C 5.668570 2.402002 3.558839 5.043932 5.341879 19 C 5.854855 3.583086 2.339856 4.857131 5.126132 20 C 5.130058 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045896 4.663669 2.908990 3.875529 23 C 1.714979 6.074144 7.059229 4.514502 5.441477 24 C 2.543202 6.206830 6.650774 4.946317 5.920660 25 C 3.989234 7.223678 7.697043 6.400944 7.377664 26 C 4.705738 8.068723 9.030511 7.372725 8.335944 27 C 6.079597 9.154739 10.070315 8.703364 9.673053 28 C 6.767562 9.480307 9.959092 9.170655 10.148274 29 C 6.299400 8.779688 8.773726 8.418610 9.386707 30 C 4.984026 7.641672 7.564650 7.034944 8.002510 31 C 8.197106 10.736923 11.213663 10.596728 11.574216 32 H 7.352318 6.863042 5.486974 4.584113 3.633214 33 H 7.406521 7.253126 2.737282 4.923387 4.573319 34 H 3.017625 2.587245 4.482195 2.439952 2.839555 35 H 6.318163 2.661425 4.490231 6.026276 6.368975 36 H 3.733875 5.619300 3.029655 3.327212 4.060541 37 H 2.444696 6.689265 8.096380 5.282413 6.154278 38 H 4.431560 8.051856 9.369296 7.234318 8.165388 39 H 6.775511 9.896085 11.083032 9.497807 10.454977 40 H 7.123146 9.273247 8.914124 9.030779 9.980977 41 H 4.918499 7.250478 6.643332 6.581229 7.521414 42 H 5.267634 6.497661 2.224014 3.351869 3.512603 43 H 4.666448 6.967225 3.798648 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149582 0.000000 10 N 15.699049 14.237249 13.664957 7.611655 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602781 13 C 3.608953 2.433214 1.453653 4.892121 12.323449 14 C 4.483228 2.890402 2.442540 3.774918 11.368315 15 C 4.964851 3.796137 3.315162 3.604458 10.972134 16 C 5.587577 4.290215 4.232036 4.024905 11.129146 17 C 6.169057 5.236752 5.156542 4.838972 11.391612 18 C 6.433171 5.900211 5.522788 5.126476 11.274856 19 C 5.689300 5.400397 4.755105 5.072913 11.463799 20 C 4.802984 4.316381 3.554086 4.522575 11.463578 21 C 5.793165 4.353399 3.768893 2.409281 9.945548 22 C 7.090779 5.402240 5.044703 1.299100 8.870261 23 C 9.187282 7.247348 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579144 2.458612 5.385868 26 C 11.817432 10.044895 9.751992 3.743085 4.826393 27 C 13.052375 11.344931 10.983774 4.878458 3.505831 28 C 13.233057 11.694411 11.182785 5.072180 2.591208 29 C 12.202724 10.805761 10.184512 4.219928 3.506298 30 C 10.875594 9.433804 8.845825 2.835775 4.827477 31 C 14.592094 13.098991 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345820 14.520973 34 H 5.902429 4.280981 4.497670 4.102306 11.204131 35 H 7.465442 6.981756 6.606077 5.585113 11.054897 36 H 6.046762 4.896586 4.044461 2.566623 9.704408 37 H 10.040464 8.017295 8.055456 3.346257 7.734448 38 H 11.857313 9.960628 9.809596 4.102905 5.626911 39 H 13.960279 12.182550 11.890603 5.843231 3.488282 40 H 12.521947 11.278978 10.552427 4.848529 3.489132 41 H 10.100826 8.806582 8.111345 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123256 43 H 4.151318 2.778062 2.083235 5.078768 12.379480 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695857 1.567883 0.000000 16 C 5.116651 5.057500 3.898218 2.589665 1.478453 17 C 5.835189 5.739908 4.984260 3.819894 2.449582 18 C 6.398199 5.872307 5.301032 4.368241 2.816614 19 C 5.875095 4.962049 4.502877 3.884361 2.437483 20 C 4.942805 3.921967 3.175983 2.672388 1.468807 21 C 5.500435 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064529 4.789423 4.902341 24 C 8.808822 8.382865 6.024528 4.833311 4.740910 25 C 10.211245 9.655280 7.301241 6.185125 5.972872 26 C 11.292287 10.882478 8.499214 7.339271 7.181640 27 C 12.584960 12.072775 9.697101 8.585155 8.355223 28 C 12.903028 12.175739 9.859095 8.844175 8.507838 29 C 11.977701 11.100377 8.854961 7.920836 7.522793 30 C 10.613764 9.797330 7.528340 6.552860 6.197619 31 C 14.299503 13.511057 11.215536 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054618 4.431525 34 H 5.195539 5.483784 4.174835 2.766743 2.218538 35 H 7.454244 6.919461 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268137 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003703 8.618418 7.404170 7.350334 39 H 13.432660 13.014004 10.621123 9.482157 9.287501 40 H 12.408052 11.373859 9.223625 8.393295 7.924371 41 H 9.942569 8.981502 6.797459 5.919166 5.502533 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742884 4.083299 3.661890 2.647707 22 C 3.118581 4.179313 4.711227 4.633637 3.880059 23 C 4.785106 5.670370 6.419451 6.697109 6.157760 24 C 4.862178 5.630157 6.080304 6.236520 5.774574 25 C 6.107498 6.701717 6.966292 7.141190 6.828485 26 C 7.155343 7.721676 8.096214 8.395778 8.118487 27 C 8.360339 8.825407 9.067410 9.361566 9.174830 28 C 8.658379 9.038518 9.058614 9.245194 9.130765 29 C 7.822692 8.191440 8.070109 8.127923 8.011539 30 C 6.521239 6.991031 6.966212 7.000469 6.782507 31 C 10.017875 10.326329 10.263096 10.451508 10.406355 32 H 5.664162 6.313774 7.002073 6.630667 5.798993 33 H 5.513593 6.103204 5.986528 4.899293 3.914147 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725546 2.718672 37 H 5.620885 6.455973 7.292205 7.671049 7.171173 38 H 7.190507 7.817479 8.373537 8.754018 8.426568 39 H 9.207510 9.664805 9.977525 10.338966 10.161624 40 H 8.326706 8.617344 8.319354 8.282151 8.232180 41 H 5.995523 6.454679 6.286945 6.171693 5.937279 42 H 4.304575 5.236327 5.258082 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010789 6.458560 8.787052 8.609343 9.786119 34 H 2.952530 3.073435 4.322284 4.697478 6.032277 35 H 4.929629 5.373525 6.847112 6.424930 7.131672 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207025 7.351371 43 H 3.057996 4.073607 6.035688 6.087510 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247793 13.643861 12.776485 11.402046 33 H 11.074171 12.194520 12.175149 11.023468 9.775726 34 H 6.937773 8.214766 8.683287 7.987272 6.667075 35 H 8.197033 9.055439 8.979464 8.023064 7.045149 36 H 6.270538 7.329572 7.304650 6.205464 4.916325 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631811 9.740131 9.747500 8.640715 7.374724 43 H 8.487248 9.693062 9.916899 8.980102 7.666280 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461946 4.166375 0.000000 34 H 10.073602 5.610189 6.085543 0.000000 35 H 10.098297 8.024349 6.979200 4.187780 0.000000 36 H 8.618717 6.901069 4.882457 3.961573 5.184237 37 H 6.628427 9.736954 9.759678 5.032447 7.664707 38 H 4.579120 11.772930 11.295730 6.813317 8.525116 39 H 2.673591 14.052627 13.176772 8.982332 9.940534 40 H 2.673766 13.255374 11.196534 8.610492 8.216802 41 H 4.593569 10.783064 8.885516 6.287963 6.415724 42 H 11.050022 5.198644 2.576485 4.789561 6.248640 43 H 11.272311 4.796763 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514079 6.336645 4.950902 4.297927 0.000000 41 H 4.097627 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882146 10.717040 8.887237 43 H 3.194339 6.906355 8.550985 10.577593 9.394343 41 42 43 41 H 0.000000 42 H 6.536279 0.000000 43 H 7.010026 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974415221 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000960 0.000000085 -0.000000505 2 9 0.000000555 0.000001906 -0.000000461 3 9 0.000001299 -0.000000115 0.000000666 4 8 -0.000000409 -0.000000008 -0.000000273 5 1 -0.000000417 0.000000065 -0.000000172 6 7 0.000000898 -0.000000114 0.000000420 7 7 -0.000000015 -0.000000090 0.000000078 8 7 0.000000425 -0.000000444 0.000000325 9 7 -0.000000277 -0.000000255 -0.000000119 10 7 -0.000000674 -0.000000561 -0.000000125 11 6 0.000000357 0.000000060 0.000000215 12 6 0.000000937 -0.000000492 0.000000598 13 6 0.000000217 -0.000000659 0.000000410 14 6 -0.000000076 -0.000000223 0.000000131 15 6 0.000000536 0.000000356 0.000000019 16 6 0.000000378 0.000000921 -0.000000191 17 6 0.000000843 0.000001270 -0.000000142 18 6 0.000001347 0.000001306 0.000000135 19 6 0.000001590 0.000000819 0.000000421 20 6 0.000001047 0.000000200 0.000000363 21 6 0.000000107 -0.000000244 0.000000199 22 6 -0.000000299 -0.000000123 -0.000000082 23 6 -0.000001119 0.000000042 -0.000000597 24 6 -0.000000746 -0.000000086 -0.000000275 25 6 -0.000000705 -0.000000194 -0.000000241 26 6 -0.000001161 -0.000000125 -0.000000502 27 6 -0.000001145 -0.000000072 -0.000000398 28 6 -0.000000728 -0.000000381 -0.000000091 29 6 -0.000000287 -0.000000526 0.000000181 30 6 -0.000000251 -0.000000436 0.000000049 31 6 -0.000000589 -0.000000555 -0.000000225 32 1 0.000000180 0.000000331 -0.000000033 33 1 0.000001253 -0.000000674 0.000000854 34 1 -0.000000090 0.000000996 -0.000000440 35 1 0.000001508 0.000001596 0.000000126 36 1 0.000000351 -0.000000559 0.000000403 37 1 -0.000001590 0.000000148 -0.000000797 38 1 -0.000001549 0.000000010 -0.000000747 39 1 -0.000001512 -0.000000124 -0.000000685 40 1 0.000000140 -0.000000666 0.000000309 41 1 0.000000121 -0.000000488 0.000000234 42 1 0.000000605 -0.000000853 0.000000626 43 1 -0.000000096 -0.000001041 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000049 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.36D-12 DEPred=-2.33D-12 R= 5.86D-01 Trust test= 5.86D-01 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-6.10451597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178880D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55363 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00001 -0.00001 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00001 -0.00001 3.13998 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 0.00000 0.00002 0.00002 0.09528 D25 -1.97484 0.00000 0.00000 0.00002 0.00002 -1.97483 D26 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00002 -0.00002 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00001 -0.00001 2.89831 D51 2.32128 -0.00000 0.00000 -0.00002 -0.00002 2.32126 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00002 0.00002 0.03129 D54 3.04261 0.00000 0.00000 0.00002 0.00002 3.04263 D55 -2.52024 0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00002 0.00002 1.19206 D58 -2.07981 0.00000 0.00000 0.00002 0.00002 -2.07979 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31341 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00000 0.00003 0.00003 -0.09139 D76 3.02309 0.00000 0.00000 0.00003 0.00003 3.02312 D77 1.24749 0.00000 0.00000 0.00003 0.00003 1.24752 D78 -1.92118 0.00000 0.00000 0.00003 0.00003 -1.92116 D79 -2.68799 0.00000 0.00000 0.00003 0.00003 -2.68797 D80 0.42652 0.00000 0.00000 0.00003 0.00003 0.42655 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14159 0.00000 0.00000 0.00008 0.00008 -3.14151 D86 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00008 D87 -0.00068 0.00000 0.00000 0.00009 0.00009 -0.00059 D88 3.14090 0.00000 0.00000 0.00009 0.00009 3.14099 D89 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D91 0.00012 0.00000 0.00000 0.00001 0.00001 0.00012 D92 -3.14129 -0.00000 0.00000 0.00001 0.00001 -3.14128 D93 -3.14145 -0.00000 0.00000 -0.00001 -0.00001 -3.14146 D94 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000398 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-3.494613D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732475 5.276422 7.318772 2 9 0 -1.124405 7.878752 3.771827 3 9 0 3.833954 9.718390 3.960065 4 8 0 3.139069 5.677515 4.877572 5 1 0 3.376398 5.429720 3.957963 6 7 0 5.319145 7.406059 0.969649 7 7 0 4.495469 6.001707 2.519249 8 7 0 4.997223 7.112986 3.110231 9 7 0 2.016858 7.547575 8.471756 10 7 0 -0.447756 9.373982 15.437904 11 6 0 4.708853 6.227697 1.237343 12 6 0 5.478516 7.936189 2.169383 13 6 0 4.933974 7.260223 4.555025 14 6 0 3.530283 6.987441 5.059161 15 6 0 2.380750 8.044584 4.920335 16 6 0 1.044463 7.520413 4.566207 17 6 0 0.090688 8.348065 4.105492 18 6 0 0.283336 9.778619 4.194192 19 6 0 1.558829 10.217537 4.182746 20 6 0 2.589567 9.395965 4.384089 21 6 0 3.039349 7.615303 6.291261 22 6 0 2.290222 6.928033 7.363108 23 6 0 1.089584 5.482278 8.895309 24 6 0 1.333008 6.743717 9.357240 25 6 0 0.942555 7.293523 10.668596 26 6 0 0.246989 6.522277 11.606563 27 6 0 -0.112718 7.051922 12.832787 28 6 0 0.221278 8.374072 13.142925 29 6 0 0.915876 9.154796 12.215081 30 6 0 1.270457 8.614399 10.990961 31 6 0 -0.148990 8.927375 14.412656 32 1 0 4.414207 5.518386 0.477255 33 1 0 5.925182 8.892181 2.399010 34 1 0 0.837592 6.466789 4.694199 35 1 0 -0.579304 10.398829 4.431580 36 1 0 3.646363 8.420461 6.691201 37 1 0 0.579853 4.667480 9.386909 38 1 0 -0.019657 5.495938 11.383323 39 1 0 -0.651349 6.446364 13.552244 40 1 0 1.174565 10.179442 12.455731 41 1 0 1.808429 9.212776 10.266822 42 1 0 5.278502 8.256931 4.810759 43 1 0 5.595320 6.522885 5.016518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245447 0.000000 3 F 5.952159 5.291977 0.000000 4 O 2.845846 4.923954 4.201589 0.000000 5 H 3.744465 5.127341 4.313009 0.981533 0.000000 6 N 7.596770 7.042369 4.061435 4.797130 4.075562 7 N 5.585302 6.056008 4.040704 2.739819 1.910338 8 N 5.634125 6.204711 2.977171 2.938845 2.485782 9 N 2.562886 5.662733 5.326314 4.204122 5.167977 10 N 9.352204 11.780957 12.255303 11.749460 12.726759 11 C 6.837217 6.570881 4.512605 4.002273 3.132727 12 C 6.900971 6.794828 3.014526 4.231892 3.728312 13 C 4.671548 6.140027 2.758007 2.414682 2.476544 14 C 3.356418 4.910986 2.959444 1.379105 1.913847 15 C 3.719608 3.692246 2.415687 2.485939 2.958882 16 C 3.617385 2.337399 3.602744 2.807240 3.190435 17 C 4.738737 1.344633 3.988856 4.125599 4.397089 18 C 5.668579 2.402003 3.558839 5.043934 5.341887 19 C 5.854864 3.583086 2.339856 4.857133 5.126136 20 C 5.130069 4.058372 1.353607 3.791088 4.065929 21 C 2.869506 4.873787 3.238648 2.400726 3.214756 22 C 1.743808 5.045874 4.663678 2.908990 3.875529 23 C 1.714979 6.074118 7.059238 4.514501 5.441476 24 C 2.543203 6.206772 6.650782 4.946319 5.920660 25 C 3.989235 7.223590 7.697048 6.400947 7.377665 26 C 4.705739 8.068696 9.030525 7.372725 8.335944 27 C 6.079597 9.154680 10.070326 8.703365 9.673054 28 C 6.767563 9.480173 9.959092 9.170659 10.148276 29 C 6.299401 8.779497 8.773716 8.418617 9.386711 30 C 4.984027 7.641494 7.564641 7.034950 8.002513 31 C 8.197106 10.736773 11.213661 10.596733 11.574219 32 H 7.352319 6.863072 5.486956 4.584113 3.633214 33 H 7.406522 7.253160 2.737288 4.923391 4.573322 34 H 3.017644 2.587246 4.482192 2.439954 2.839558 35 H 6.318170 2.661428 4.490231 6.026277 6.368983 36 H 3.733871 5.619290 3.029672 3.327214 4.060542 37 H 2.444696 6.689238 8.096387 5.282412 6.154276 38 H 4.431560 8.051904 9.369320 7.234315 8.165386 39 H 6.775511 9.896064 11.083049 9.497807 10.454976 40 H 7.123147 9.273006 8.914105 9.030788 9.980981 41 H 4.918501 7.250248 6.643311 6.581238 7.521419 42 H 5.267625 6.497663 2.224019 3.351869 3.512604 43 H 4.666434 6.967233 3.798651 2.601370 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630653 6.149585 0.000000 10 N 15.699053 14.237253 13.664971 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200972 14.602794 13 C 3.608953 2.433214 1.453653 4.892129 12.323476 14 C 4.483232 2.890399 2.442540 3.774919 11.368320 15 C 4.964856 3.796129 3.315160 3.604445 10.972102 16 C 5.587594 4.290216 4.232042 4.024873 11.129072 17 C 6.169088 5.236760 5.156554 4.838923 11.391488 18 C 6.433202 5.900218 5.522799 5.126423 11.274720 19 C 5.689321 5.400398 4.755111 5.072878 11.463706 20 C 4.802991 4.316373 3.554085 4.522561 11.463536 21 C 5.793169 4.353396 3.768892 2.409281 9.945549 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247344 7.169099 2.303191 7.766230 24 C 9.310191 7.570328 7.251755 1.377650 6.860313 25 C 10.641277 8.983532 8.579150 2.458613 5.385868 26 C 11.817435 10.044892 9.751991 3.743086 4.826393 27 C 13.052379 11.344929 10.983776 4.878459 3.505831 28 C 13.233062 11.694414 11.182797 5.072181 2.591208 29 C 12.202729 10.805767 10.184531 4.219929 3.506298 30 C 10.875599 9.433810 8.845843 2.835775 4.827476 31 C 14.592098 13.098995 12.550710 6.472174 1.157520 32 H 2.150504 2.099986 3.132925 8.589350 16.196461 33 H 2.149166 3.226976 2.128962 7.345829 14.520993 34 H 5.902442 4.280979 4.497673 4.102280 11.204066 35 H 7.465477 6.981764 6.606088 5.585046 11.054719 36 H 6.046766 4.896585 4.044461 2.566630 9.704423 37 H 10.040466 8.017291 8.055454 3.346257 7.734448 38 H 11.857317 9.960621 9.809586 4.102905 5.626910 39 H 13.960283 12.182546 11.890601 5.843231 3.488282 40 H 12.521952 11.278987 10.552453 4.848530 3.489132 41 H 10.100831 8.806591 8.111371 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954231 12.123286 43 H 4.151315 2.778066 2.083235 5.078784 12.379532 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720759 4.144350 2.695853 1.567881 0.000000 16 C 5.116659 5.057516 3.898220 2.589665 1.478454 17 C 5.835211 5.739935 4.984265 3.819895 2.449582 18 C 6.398219 5.872333 5.301033 4.368240 2.816613 19 C 5.875106 4.962068 4.502877 3.884360 2.437482 20 C 4.942803 3.921976 3.175981 2.672388 1.468807 21 C 5.500435 4.800248 2.594263 1.467412 1.580339 22 C 6.623084 6.177084 3.871060 2.617146 2.687382 23 C 8.502894 8.397767 6.064527 4.789422 4.902340 24 C 8.808821 8.382870 6.024534 4.833312 4.740901 25 C 10.211245 9.655288 7.301253 6.185127 5.972856 26 C 11.292287 10.882481 8.499211 7.339270 7.181644 27 C 12.584960 12.072780 9.697105 8.585155 8.355218 28 C 12.903028 12.175751 9.859117 8.844179 8.507812 29 C 11.977700 11.100393 8.854997 7.920842 7.522748 30 C 10.613763 9.797345 7.528375 6.552867 6.197575 31 C 14.299502 13.511070 11.215561 10.236614 9.863218 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879961 4.054624 4.431534 34 H 5.195544 5.483796 4.174836 2.766742 2.218538 35 H 7.454267 6.919488 6.345260 5.377745 3.813565 36 H 5.973414 4.902871 2.750881 2.174989 2.208852 37 H 9.268136 9.315258 7.001985 5.728583 5.882035 38 H 11.217628 11.003700 8.618400 7.404167 7.350358 39 H 13.432660 13.014006 10.621118 9.482156 9.287507 40 H 12.408051 11.373880 9.223674 8.393303 7.924311 41 H 9.942568 8.981522 6.797509 5.919176 5.502468 42 H 4.148686 2.668286 1.085139 2.174759 2.907588 43 H 3.892959 3.180763 1.092713 2.117075 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436843 2.723987 2.345461 1.333394 0.000000 21 C 2.639012 3.742877 4.083288 3.661884 2.647709 22 C 3.118571 4.179294 4.711206 4.633624 3.880057 23 C 4.785097 5.670350 6.419430 6.697098 6.157759 24 C 4.862151 5.630110 6.080255 6.236490 5.774564 25 C 6.107456 6.701647 6.966217 7.141142 6.828465 26 C 7.155338 7.721658 8.096193 8.395769 8.118491 27 C 8.360317 8.825364 9.067363 9.361539 9.174824 28 C 8.658317 9.038413 9.058500 9.245118 9.130731 29 C 7.822596 8.191287 8.069939 8.127805 8.011481 30 C 6.521145 6.990884 6.966052 7.000357 6.782451 31 C 10.017805 10.326213 10.262969 10.451422 10.406317 32 H 5.664170 6.313795 7.002093 6.630676 5.798989 33 H 5.513611 6.103233 5.986558 4.899318 3.914162 34 H 1.081343 2.107994 3.394912 3.853554 3.427193 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397039 4.403362 3.725537 2.718675 37 H 5.620876 6.455954 7.292186 7.671038 7.171173 38 H 7.190544 7.817520 8.373576 8.754052 8.426597 39 H 9.207509 9.664792 9.977510 10.338962 10.161631 40 H 8.326581 8.617147 8.319134 8.281993 8.232100 41 H 5.995394 6.454483 6.286726 6.171534 5.937195 42 H 4.304573 5.236327 5.258078 4.251394 2.951240 43 H 4.680613 5.870453 6.284361 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424743 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794661 29 C 6.478489 5.512617 4.953629 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010795 6.458566 8.787055 8.609351 9.786129 34 H 2.952529 3.073427 4.322278 4.697454 6.032241 35 H 4.929613 5.373497 6.847083 6.424867 7.131575 36 H 1.084757 2.125539 4.475280 3.907793 4.939660 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759960 4.148526 6.475282 6.207031 7.351384 43 H 3.057995 4.073610 6.035688 6.087523 7.361256 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398506 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247791 13.643855 12.776476 11.402038 33 H 11.074175 12.194527 12.175165 11.023491 9.775748 34 H 6.937771 8.214748 8.683233 7.987188 6.666994 35 H 8.197000 9.055374 8.979315 8.022847 7.044948 36 H 6.270537 7.329575 7.304662 6.205485 4.916347 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390344 2.143764 1.082518 42 H 8.631808 9.740136 9.747524 8.640755 7.374761 43 H 8.487245 9.693072 9.916940 8.980170 7.666344 31 32 33 34 35 31 C 0.000000 32 H 15.054546 0.000000 33 H 13.461964 4.166375 0.000000 34 H 10.073541 5.610193 6.085556 0.000000 35 H 10.098130 8.024373 6.979231 4.187780 0.000000 36 H 8.618731 6.901069 4.882462 3.961572 5.184216 37 H 6.628427 9.736952 9.759681 5.032441 7.664678 38 H 4.579120 11.772934 11.295727 6.813355 8.525156 39 H 2.673591 14.052627 13.176775 8.982334 9.940508 40 H 2.673766 13.255362 11.196564 8.610385 8.216520 41 H 4.593569 10.783053 8.885545 6.287853 6.415454 42 H 11.050049 5.198643 2.576484 4.789560 6.248632 43 H 11.272359 4.796765 3.545944 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514108 6.336646 4.950902 4.297926 0.000000 41 H 4.097662 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882126 10.717035 8.887292 43 H 3.194338 6.906356 8.550952 10.577587 9.394433 41 42 43 41 H 0.000000 42 H 6.536335 0.000000 43 H 7.010118 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201974 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3988507800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000031 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2094. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2487 837. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000930 0.000000233 -0.000000519 2 9 0.000000781 0.000002025 -0.000000466 3 9 0.000001333 -0.000000158 0.000000653 4 8 -0.000000539 -0.000000002 0.000000097 5 1 -0.000000394 0.000000111 -0.000000388 6 7 0.000000787 -0.000000343 0.000000824 7 7 0.000000164 -0.000000178 0.000000052 8 7 0.000000465 -0.000000444 0.000000530 9 7 -0.000000331 -0.000000188 -0.000000058 10 7 -0.000000711 -0.000000404 0.000000352 11 6 0.000000351 0.000000179 -0.000000212 12 6 0.000000875 -0.000000237 0.000000397 13 6 0.000000362 -0.000000715 0.000000340 14 6 0.000000353 -0.000000103 0.000000043 15 6 0.000000259 0.000000236 0.000000350 16 6 0.000000440 0.000000735 -0.000000236 17 6 0.000000485 0.000001517 -0.000000242 18 6 0.000001286 0.000001251 0.000000068 19 6 0.000001467 0.000000537 0.000000420 20 6 0.000001253 0.000000547 0.000000475 21 6 0.000000062 -0.000000225 -0.000000080 22 6 -0.000000414 -0.000000140 -0.000000112 23 6 -0.000001346 -0.000000048 -0.000000426 24 6 -0.000000660 -0.000000210 -0.000000339 25 6 -0.000000754 -0.000000331 -0.000000286 26 6 -0.000001279 -0.000000152 -0.000000357 27 6 -0.000001164 -0.000000441 -0.000000658 28 6 -0.000000599 -0.000000298 -0.000000163 29 6 -0.000000168 -0.000000594 -0.000000069 30 6 -0.000000173 -0.000000132 0.000000140 31 6 -0.000000643 -0.000000599 -0.000000479 32 1 0.000000191 0.000000260 0.000000003 33 1 0.000001288 -0.000000684 0.000000827 34 1 -0.000000116 0.000000946 -0.000000366 35 1 0.000001519 0.000001543 0.000000064 36 1 0.000000443 -0.000000627 0.000000379 37 1 -0.000001543 0.000000201 -0.000000791 38 1 -0.000001551 0.000000074 -0.000000743 39 1 -0.000001539 -0.000000135 -0.000000647 40 1 0.000000192 -0.000000607 0.000000350 41 1 0.000000104 -0.000000529 0.000000294 42 1 0.000000623 -0.000000884 0.000000620 43 1 -0.000000226 -0.000000987 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002025 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 0.000000460 RMS 0.000000069 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -1.68D-11 DEPred=-3.49D-11 R= 4.81D-01 Trust test= 4.81D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.77314723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54847 0.45153 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55363 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 0.00000 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00000 0.00000 -0.00000 -3.02767 D22 1.18541 -0.00000 -0.00000 0.00000 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00001 0.00000 -0.00001 2.25191 D24 0.09528 -0.00000 -0.00001 0.00000 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00001 0.00000 -0.00001 -1.97483 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 -0.00000 0.00000 -2.36163 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 0.00001 0.00000 0.00001 -2.85305 D48 0.30298 0.00000 0.00001 0.00000 0.00001 0.30299 D49 -0.25773 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32126 0.00000 0.00001 0.00000 0.00001 2.32127 D52 -0.80589 0.00000 0.00001 0.00000 0.00001 -0.80588 D53 0.03129 0.00000 -0.00001 -0.00000 -0.00001 0.03128 D54 3.04263 -0.00000 -0.00001 -0.00000 -0.00001 3.04262 D55 -2.52024 0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49110 D57 1.19206 -0.00000 -0.00001 -0.00000 -0.00001 1.19205 D58 -2.07979 -0.00000 -0.00001 -0.00000 -0.00001 -2.07980 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09139 -0.00000 -0.00002 0.00001 -0.00001 -0.09140 D76 3.02312 -0.00000 -0.00002 0.00001 -0.00001 3.02311 D77 1.24752 -0.00000 -0.00001 0.00001 -0.00000 1.24751 D78 -1.92116 -0.00000 -0.00001 0.00001 -0.00001 -1.92116 D79 -2.68797 -0.00000 -0.00001 0.00001 -0.00000 -2.68797 D80 0.42655 -0.00000 -0.00001 0.00001 -0.00000 0.42654 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00001 -0.00000 -0.00001 3.14003 D84 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14151 -0.00000 -0.00004 -0.00000 -0.00004 -3.14155 D86 0.00008 -0.00000 -0.00004 -0.00000 -0.00004 0.00004 D87 -0.00059 -0.00000 -0.00004 -0.00000 -0.00004 -0.00063 D88 3.14099 -0.00000 -0.00004 -0.00000 -0.00004 3.14095 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00001 0.00000 -0.00001 0.00029 D91 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.483048D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732473 5.276427 7.318774 2 9 0 -1.124403 7.878721 3.771796 3 9 0 3.833942 9.718395 3.960067 4 8 0 3.139074 5.677519 4.877578 5 1 0 3.376407 5.429723 3.957971 6 7 0 5.319147 7.406064 0.969655 7 7 0 4.495482 6.001709 2.519258 8 7 0 4.997226 7.112994 3.110237 9 7 0 2.016850 7.547582 8.471756 10 7 0 -0.447727 9.373972 15.437922 11 6 0 4.708864 6.227698 1.237351 12 6 0 5.478513 7.936199 2.169388 13 6 0 4.933972 7.260235 4.555030 14 6 0 3.530281 6.987447 5.059164 15 6 0 2.380741 8.044584 4.920332 16 6 0 1.044460 7.520402 4.566198 17 6 0 0.090684 8.348044 4.105468 18 6 0 0.283321 9.778600 4.194159 19 6 0 1.558811 10.217526 4.182722 20 6 0 2.589553 9.395963 4.384081 21 6 0 3.039339 7.615311 6.291260 22 6 0 2.290215 6.928040 7.363108 23 6 0 1.089582 5.482281 8.895311 24 6 0 1.333003 6.743722 9.357241 25 6 0 0.942554 7.293526 10.668599 26 6 0 0.246950 6.522292 11.606549 27 6 0 -0.112750 7.051934 12.832777 28 6 0 0.221291 8.374069 13.142934 29 6 0 0.915926 9.154780 12.215107 30 6 0 1.270499 8.614387 10.990984 31 6 0 -0.148969 8.927368 14.412670 32 1 0 4.414225 5.518383 0.477265 33 1 0 5.925172 8.892195 2.399013 34 1 0 0.837594 6.466778 4.694197 35 1 0 -0.579326 10.398806 4.431533 36 1 0 3.646348 8.420473 6.691199 37 1 0 0.579858 4.667481 9.386914 38 1 0 -0.019733 5.495968 11.383292 39 1 0 -0.651410 6.446387 13.552220 40 1 0 1.174649 10.179413 12.455774 41 1 0 1.808499 9.212753 10.266858 42 1 0 5.278496 8.256945 4.810763 43 1 0 5.595319 6.522901 5.016528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845846 4.923950 4.201588 0.000000 5 H 3.744465 5.127333 4.313010 0.981533 0.000000 6 N 7.596769 7.042353 4.061437 4.797129 4.075560 7 N 5.585303 6.056000 4.040707 2.739820 1.910338 8 N 5.634126 6.204704 2.977173 2.938845 2.485782 9 N 2.562885 5.662751 5.326311 4.204122 5.167976 10 N 9.352203 11.781009 12.255303 11.749458 12.726758 11 C 6.837216 6.570867 4.512608 4.002273 3.132727 12 C 6.900970 6.794816 3.014526 4.231891 3.728311 13 C 4.671549 6.140024 2.758006 2.414681 2.476543 14 C 3.356419 4.910985 2.959442 1.379104 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958883 16 C 3.617383 2.337399 3.602745 2.807238 3.190432 17 C 4.738738 1.344633 3.988857 4.125596 4.397082 18 C 5.668582 2.402002 3.558839 5.043933 5.341882 19 C 5.854865 3.583086 2.339856 4.857132 5.126132 20 C 5.130067 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873790 3.238644 2.400726 3.214755 22 C 1.743808 5.045883 4.663674 2.908990 3.875529 23 C 1.714979 6.074131 7.059235 4.514501 5.441476 24 C 2.543203 6.206792 6.650779 4.946318 5.920660 25 C 3.989234 7.223618 7.697046 6.400946 7.377665 26 C 4.705738 8.068697 9.030518 7.372725 8.335944 27 C 6.079597 9.154692 10.070320 8.703365 9.673053 28 C 6.767562 9.480216 9.959091 9.170657 10.148275 29 C 6.299401 8.779566 8.773720 8.418614 9.386710 30 C 4.984026 7.641560 7.564645 7.034948 8.002512 31 C 8.197106 10.736821 11.213661 10.596731 11.574218 32 H 7.352318 6.863056 5.486961 4.584113 3.633213 33 H 7.406521 7.253149 2.737287 4.923390 4.573321 34 H 3.017639 2.587246 4.482194 2.439953 2.839557 35 H 6.318176 2.661426 4.490231 6.026277 6.368978 36 H 3.733872 5.619295 3.029665 3.327213 4.060541 37 H 2.444696 6.689254 8.096385 5.282412 6.154276 38 H 4.431560 8.051874 9.369309 7.234316 8.165387 39 H 6.775511 9.896060 11.083041 9.497807 10.454976 40 H 7.123146 9.273095 8.914113 9.030785 9.980980 41 H 4.918500 7.250337 6.643320 6.581235 7.521417 42 H 5.267626 6.497663 2.224018 3.351869 3.512604 43 H 4.666435 6.967229 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149585 0.000000 10 N 15.699052 14.237252 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892127 12.323469 14 C 4.483231 2.890400 2.442540 3.774919 11.368319 15 C 4.964855 3.796132 3.315162 3.604447 10.972110 16 C 5.587588 4.290215 4.232040 4.024881 11.129093 17 C 6.169074 5.236754 5.156549 4.838938 11.391528 18 C 6.433187 5.900212 5.522794 5.126442 11.274767 19 C 5.689310 5.400394 4.755107 5.072891 11.463739 20 C 4.802987 4.316374 3.554085 4.522565 11.463549 21 C 5.793167 4.353396 3.768892 2.409281 9.945549 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247345 7.169099 2.303191 7.766230 24 C 9.310190 7.570328 7.251755 1.377650 6.860313 25 C 10.641276 8.983532 8.579149 2.458612 5.385868 26 C 11.817434 10.044894 9.751993 3.743086 4.826393 27 C 13.052377 11.344930 10.983777 4.878459 3.505831 28 C 13.233061 11.694413 11.182794 5.072181 2.591208 29 C 12.202727 10.805765 10.184525 4.219928 3.506298 30 C 10.875597 9.433808 8.845837 2.835775 4.827477 31 C 14.592097 13.098994 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345827 14.520988 34 H 5.902439 4.280981 4.497674 4.102284 11.204082 35 H 7.465460 6.981757 6.606082 5.585071 11.054782 36 H 6.046764 4.896585 4.044461 2.566629 9.704420 37 H 10.040465 8.017292 8.055454 3.346257 7.734448 38 H 11.857315 9.960624 9.809591 4.102905 5.626911 39 H 13.960282 12.182548 11.890604 5.843231 3.488282 40 H 12.521951 11.278984 10.552444 4.848530 3.489133 41 H 10.100829 8.806587 8.111362 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123278 43 H 4.151317 2.778065 2.083235 5.078781 12.379517 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720760 4.144349 2.695855 1.567882 0.000000 16 C 5.116655 5.057511 3.898220 2.589665 1.478453 17 C 5.835199 5.739924 4.984263 3.819894 2.449582 18 C 6.398207 5.872322 5.301033 4.368240 2.816614 19 C 5.875098 4.962059 4.502877 3.884361 2.437482 20 C 4.942802 3.921973 3.175982 2.672388 1.468807 21 C 5.500434 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064527 4.789422 4.902341 24 C 8.808821 8.382869 6.024532 4.833312 4.740903 25 C 10.211245 9.655286 7.301250 6.185126 5.972859 26 C 11.292286 10.882481 8.499215 7.339270 7.181639 27 C 12.584960 12.072780 9.697106 8.585155 8.355216 28 C 12.903028 12.175748 9.859111 8.844178 8.507818 29 C 11.977701 11.100388 8.854986 7.920840 7.522763 30 C 10.613764 9.797340 7.528363 6.552865 6.197590 31 C 14.299502 13.511066 11.215555 10.236613 9.863225 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054623 4.431533 34 H 5.195544 5.483794 4.174836 2.766743 2.218538 35 H 7.454253 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001984 5.728583 5.882037 38 H 11.217627 11.003702 8.618410 7.404168 7.350345 39 H 13.432660 13.014006 10.621123 9.482157 9.287500 40 H 12.408051 11.373873 9.223657 8.393301 7.924332 41 H 9.942568 8.981515 6.797491 5.919172 5.502492 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661888 2.647709 22 C 3.118574 4.179302 4.711216 4.633630 3.880058 23 C 4.785101 5.670361 6.419443 6.697106 6.157761 24 C 4.862158 5.630127 6.080275 6.236502 5.774567 25 C 6.107467 6.701670 6.966245 7.141160 6.828471 26 C 7.155333 7.721658 8.096196 8.395770 8.118486 27 C 8.360318 8.825372 9.067376 9.361546 9.174823 28 C 8.658335 9.038447 9.058540 9.245145 9.130742 29 C 7.822629 8.191342 8.070003 8.127850 8.011502 30 C 6.521178 6.990939 6.966114 7.000401 6.782472 31 C 10.017825 10.326250 10.263013 10.451452 10.406329 32 H 5.664166 6.313783 7.002080 6.630667 5.798988 33 H 5.513606 6.103224 5.986547 4.899309 3.914158 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403371 3.725543 2.718675 37 H 5.620882 6.455966 7.292200 7.671047 7.171175 38 H 7.190522 7.817496 8.373554 8.754035 8.426582 39 H 9.207501 9.664787 9.977508 10.338959 10.161625 40 H 8.326626 8.617221 8.319219 8.282054 8.232131 41 H 5.995443 6.454559 6.286814 6.171599 5.937228 42 H 4.304575 5.236328 5.258080 4.251396 2.951243 43 H 4.680612 5.870451 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010793 6.458565 8.787055 8.609349 9.786127 34 H 2.952528 3.073427 4.322279 4.697458 6.032247 35 H 4.929621 5.373511 6.847101 6.424893 7.131612 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207029 7.351381 43 H 3.057995 4.073609 6.035686 6.087519 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247790 13.643856 12.776479 11.402040 33 H 11.074176 12.194527 12.175162 11.023484 9.775741 34 H 6.937763 8.214745 8.683245 7.987213 6.667020 35 H 8.197009 9.055393 8.979369 8.022930 7.045027 36 H 6.270539 7.329576 7.304660 6.205479 4.916340 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631812 9.740137 9.747518 8.640742 7.374749 43 H 8.487251 9.693073 9.916929 8.980147 7.666322 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073555 5.610193 6.085554 0.000000 35 H 10.098190 8.024358 6.979220 4.187780 0.000000 36 H 8.618728 6.901068 4.882461 3.961571 5.184228 37 H 6.628427 9.736952 9.759680 5.032443 7.664698 38 H 4.579120 11.772931 11.295730 6.813330 8.525135 39 H 2.673591 14.052626 13.176776 8.982322 9.940510 40 H 2.673766 13.255366 11.196555 8.610420 8.216630 41 H 4.593569 10.783057 8.885535 6.287892 6.415564 42 H 11.050042 5.198643 2.576485 4.789561 6.248637 43 H 11.272345 4.796765 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243083 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514099 6.336645 4.950902 4.297927 0.000000 41 H 4.097649 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476804 8.882136 10.717041 8.887273 43 H 3.194338 6.906352 8.550969 10.577595 9.394402 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010083 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201969 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983707297 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000022 -0.000018 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3307 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001022 0.000000107 -0.000000479 2 9 0.000000710 0.000001938 -0.000000459 3 9 0.000001405 -0.000000105 0.000000672 4 8 -0.000000462 -0.000000003 -0.000000148 5 1 -0.000000406 0.000000060 -0.000000258 6 7 0.000000895 -0.000000120 0.000000411 7 7 0.000000131 -0.000000011 0.000000085 8 7 0.000000418 -0.000000481 0.000000286 9 7 -0.000000256 -0.000000196 0.000000043 10 7 -0.000000657 -0.000000540 -0.000000019 11 6 0.000000298 -0.000000060 0.000000180 12 6 0.000000866 -0.000000403 0.000000767 13 6 0.000000219 -0.000000702 0.000000334 14 6 0.000000151 -0.000000088 0.000000090 15 6 0.000000513 0.000000090 0.000000176 16 6 0.000000242 0.000000905 -0.000000252 17 6 0.000000722 0.000001513 -0.000000209 18 6 0.000001358 0.000001207 0.000000131 19 6 0.000001315 0.000000711 0.000000438 20 6 0.000001152 0.000000434 0.000000366 21 6 0.000000123 -0.000000247 0.000000077 22 6 -0.000000354 -0.000000181 -0.000000124 23 6 -0.000001186 0.000000062 -0.000000561 24 6 -0.000000748 -0.000000193 -0.000000324 25 6 -0.000000718 -0.000000238 -0.000000272 26 6 -0.000001203 -0.000000120 -0.000000470 27 6 -0.000001124 -0.000000111 -0.000000446 28 6 -0.000000698 -0.000000360 -0.000000072 29 6 -0.000000288 -0.000000571 0.000000170 30 6 -0.000000235 -0.000000362 0.000000068 31 6 -0.000000597 -0.000000577 -0.000000346 32 1 0.000000195 0.000000306 -0.000000050 33 1 0.000001257 -0.000000668 0.000000824 34 1 -0.000000094 0.000000921 -0.000000408 35 1 0.000001572 0.000001549 0.000000084 36 1 0.000000390 -0.000000538 0.000000406 37 1 -0.000001566 0.000000188 -0.000000816 38 1 -0.000001532 0.000000016 -0.000000740 39 1 -0.000001490 -0.000000137 -0.000000672 40 1 0.000000141 -0.000000644 0.000000307 41 1 0.000000098 -0.000000481 0.000000233 42 1 0.000000611 -0.000000857 0.000000629 43 1 -0.000000145 -0.000001012 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001938 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 0.000000188 RMS 0.000000038 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= 5.87D-11 DEPred=-1.48D-11 R=-3.96D+00 Trust test=-3.96D+00 RLast= 9.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-2.43258560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32410 0.67590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05355 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00001 -0.00000 -0.87105 D21 -3.02767 -0.00000 0.00000 -0.00001 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00000 1.18540 D23 2.25191 -0.00000 0.00000 -0.00001 -0.00001 2.25190 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 -0.00001 0.00001 0.00000 -2.85304 D48 0.30299 0.00000 -0.00001 0.00001 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00001 0.00001 0.00000 2.32127 D52 -0.80588 -0.00000 -0.00001 0.00001 0.00000 -0.80588 D53 0.03128 -0.00000 0.00001 -0.00001 -0.00000 0.03128 D54 3.04262 0.00000 0.00001 -0.00001 -0.00000 3.04262 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00001 -0.00001 -0.00000 1.19205 D58 -2.07980 -0.00000 0.00001 -0.00001 -0.00000 -2.07980 D59 -0.21469 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 0.00000 0.00000 -0.00001 -0.00001 -0.09141 D76 3.02311 -0.00000 0.00001 -0.00001 -0.00001 3.02310 D77 1.24751 0.00000 0.00000 -0.00001 -0.00001 1.24751 D78 -1.92116 0.00000 0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68797 0.00000 0.00000 -0.00001 -0.00001 -2.68797 D80 0.42654 0.00000 0.00000 -0.00001 -0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14155 0.00000 0.00003 0.00000 0.00003 -3.14152 D86 0.00004 0.00000 0.00003 0.00000 0.00003 0.00007 D87 -0.00063 0.00000 0.00003 0.00000 0.00003 -0.00060 D88 3.14095 0.00000 0.00003 0.00000 0.00003 3.14098 D89 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.307680D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276432 7.318767 2 9 0 -1.124398 7.878733 3.771776 3 9 0 3.833950 9.718395 3.960075 4 8 0 3.139067 5.677520 4.877578 5 1 0 3.376402 5.429723 3.957971 6 7 0 5.319150 7.406060 0.969660 7 7 0 4.495485 6.001704 2.519262 8 7 0 4.997228 7.112989 3.110242 9 7 0 2.016845 7.547581 8.471756 10 7 0 -0.447713 9.373966 15.437930 11 6 0 4.708868 6.227694 1.237355 12 6 0 5.478515 7.936196 2.169393 13 6 0 4.933971 7.260231 4.555035 14 6 0 3.530278 6.987447 5.059165 15 6 0 2.380740 8.044586 4.920330 16 6 0 1.044460 7.520408 4.566190 17 6 0 0.090688 8.348053 4.105455 18 6 0 0.283328 9.778608 4.194146 19 6 0 1.558819 10.217532 4.182716 20 6 0 2.589558 9.395966 4.384081 21 6 0 3.039333 7.615312 6.291260 22 6 0 2.290205 6.928041 7.363106 23 6 0 1.089565 5.482286 8.895306 24 6 0 1.332996 6.743723 9.357240 25 6 0 0.942552 7.293525 10.668600 26 6 0 0.246976 6.522281 11.606563 27 6 0 -0.112720 7.051922 12.832792 28 6 0 0.221297 8.374065 13.142939 29 6 0 0.915904 9.154786 12.215099 30 6 0 1.270474 8.614394 10.990974 31 6 0 -0.148959 8.927363 14.412676 32 1 0 4.414231 5.518378 0.477269 33 1 0 5.925172 8.892192 2.399019 34 1 0 0.837590 6.466785 4.694188 35 1 0 -0.579319 10.398816 4.431516 36 1 0 3.646343 8.420472 6.691201 37 1 0 0.579834 4.667488 9.386906 38 1 0 -0.019685 5.495949 11.383315 39 1 0 -0.651358 6.446367 13.552245 40 1 0 1.174609 10.179426 12.455758 41 1 0 1.808454 9.212768 10.266840 42 1 0 5.278497 8.256939 4.810769 43 1 0 5.595314 6.522894 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245446 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127331 4.313011 0.981533 0.000000 6 N 7.596767 7.042342 4.061439 4.797127 4.075559 7 N 5.585304 6.055999 4.040713 2.739821 1.910339 8 N 5.634127 6.204700 2.977175 2.938845 2.485781 9 N 2.562885 5.662763 5.326309 4.204121 5.167976 10 N 9.352203 11.781034 12.255302 11.749457 12.726758 11 C 6.837216 6.570861 4.512613 4.002272 3.132726 12 C 6.900969 6.794806 3.014526 4.231890 3.728310 13 C 4.671551 6.140023 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617381 2.337399 3.602746 2.807238 3.190432 17 C 4.738736 1.344633 3.988857 4.125596 4.397081 18 C 5.668580 2.402002 3.558839 5.043932 5.341881 19 C 5.854863 3.583086 2.339856 4.857131 5.126132 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045887 4.663672 2.908990 3.875529 23 C 1.714979 6.074138 7.059233 4.514501 5.441476 24 C 2.543202 6.206806 6.650777 4.946318 5.920660 25 C 3.989234 7.223637 7.697044 6.400945 7.377664 26 C 4.705738 8.068737 9.030521 7.372724 8.335943 27 C 6.079597 9.154732 10.070322 8.703364 9.673053 28 C 6.767562 9.480240 9.959090 9.170656 10.148274 29 C 6.299401 8.779570 8.773715 8.418614 9.386709 30 C 4.984026 7.641560 7.564639 7.034948 8.002512 31 C 8.197106 10.736846 11.213659 10.596730 11.574217 32 H 7.352317 6.863051 5.486967 4.584112 3.633213 33 H 7.406520 7.253137 2.737283 4.923388 4.573320 34 H 3.017637 2.587245 4.482194 2.439953 2.839557 35 H 6.318174 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029661 3.327213 4.060541 37 H 2.444696 6.689258 8.096383 5.282412 6.154277 38 H 4.431560 8.051930 9.369314 7.234315 8.165386 39 H 6.775511 9.896111 11.083045 9.497805 10.454975 40 H 7.123146 9.273088 8.914105 9.030785 9.980980 41 H 4.918500 7.250319 6.643310 6.581235 7.521417 42 H 5.267628 6.497662 2.224017 3.351869 3.512603 43 H 4.666438 6.967228 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149584 0.000000 10 N 15.699050 14.237252 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602788 13 C 3.608953 2.433214 1.453653 4.892126 12.323465 14 C 4.483229 2.890401 2.442540 3.774919 11.368318 15 C 4.964852 3.796135 3.315162 3.604450 10.972115 16 C 5.587582 4.290216 4.232039 4.024888 11.129105 17 C 6.169066 5.236755 5.156546 4.838949 11.391548 18 C 6.433179 5.900213 5.522792 5.126452 11.274787 19 C 5.689305 5.400397 4.755107 5.072897 11.463752 20 C 4.802985 4.316378 3.554086 4.522567 11.463554 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169099 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044893 9.751989 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233059 11.694413 11.182792 5.072181 2.591208 29 C 12.202725 10.805766 10.184526 4.219928 3.506298 30 C 10.875595 9.433809 8.845838 2.835775 4.827477 31 C 14.592095 13.098994 12.550705 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345824 14.520984 34 H 5.902434 4.280982 4.497672 4.102291 11.204093 35 H 7.465451 6.981758 6.606081 5.585083 11.054809 36 H 6.046763 4.896586 4.044461 2.566628 9.704417 37 H 10.040463 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960622 9.809586 4.102905 5.626911 39 H 13.960280 12.182547 11.890599 5.843231 3.488283 40 H 12.521949 11.278986 10.552446 4.848529 3.489133 41 H 10.100828 8.806590 8.111365 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123274 43 H 4.151318 2.778063 2.083235 5.078777 12.379510 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567883 0.000000 16 C 5.116653 5.057505 3.898220 2.589665 1.478453 17 C 5.835196 5.739916 4.984262 3.819894 2.449582 18 C 6.398204 5.872314 5.301033 4.368240 2.816614 19 C 5.875097 4.962054 4.502877 3.884361 2.437482 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740905 25 C 10.211245 9.655284 7.301247 6.185126 5.972863 26 C 11.292286 10.882478 8.499208 7.339270 7.181648 27 C 12.584960 12.072776 9.697100 8.585154 8.355225 28 C 12.903028 12.175745 9.859108 8.844177 8.507823 29 C 11.977700 11.100387 8.854986 7.920840 7.522762 30 C 10.613763 9.797339 7.528365 6.552865 6.197588 31 C 14.299502 13.511063 11.215551 10.236612 9.863230 32 H 1.080588 3.137168 4.464567 4.892167 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195542 5.483789 4.174836 2.766743 2.218538 35 H 7.454250 6.919469 6.345262 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003698 8.618399 7.404167 7.350359 39 H 13.432660 13.014002 10.621114 9.482155 9.287512 40 H 12.408051 11.373873 9.223661 8.393301 7.924327 41 H 9.942568 8.981515 6.797497 5.919173 5.502483 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083296 3.661888 2.647708 22 C 3.118576 4.179306 4.711220 4.633632 3.880058 23 C 4.785104 5.670366 6.419447 6.697108 6.157761 24 C 4.862165 5.630137 6.080285 6.236508 5.774569 25 C 6.107477 6.701685 6.966259 7.141169 6.828475 26 C 7.155354 7.721690 8.096228 8.395791 8.118497 27 C 8.360338 8.825403 9.067407 9.361567 9.174833 28 C 8.658346 9.038465 9.058558 9.245157 9.130746 29 C 7.822629 8.191345 8.070006 8.127850 8.011500 30 C 6.521176 6.990938 6.966112 7.000398 6.782468 31 C 10.017837 10.326269 10.263032 10.451464 10.406333 32 H 5.664164 6.313780 7.002078 6.630668 5.798991 33 H 5.513599 6.103213 5.986537 4.899300 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292202 7.671048 7.171175 38 H 7.190552 7.817540 8.373597 8.754064 8.426598 39 H 9.207527 9.664827 9.977549 10.338986 10.161639 40 H 8.326620 8.617213 8.319210 8.282046 8.232123 41 H 5.995429 6.454542 6.286795 6.171582 5.937216 42 H 4.304576 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478890 10.911780 33 H 5.010791 6.458563 8.787053 8.609346 9.786124 34 H 2.952529 3.073430 4.322282 4.697465 6.032257 35 H 4.929624 5.373515 6.847107 6.424906 7.131630 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351379 43 H 3.057996 4.073608 6.035686 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643857 12.776479 11.402040 33 H 11.074171 12.194522 12.175158 11.023482 9.775740 34 H 6.937783 8.214764 8.683256 7.987214 6.667018 35 H 8.197048 9.055433 8.979393 8.022935 7.045026 36 H 6.270535 7.329572 7.304657 6.205479 4.916341 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631805 9.740130 9.747515 8.640744 7.374751 43 H 8.487237 9.693060 9.916922 8.980148 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073566 5.610191 6.085548 0.000000 35 H 10.098215 8.024356 6.979209 4.187780 0.000000 36 H 8.618726 6.901069 4.882459 3.961572 5.184230 37 H 6.628427 9.736952 9.759678 5.032445 7.664701 38 H 4.579120 11.772933 11.295724 6.813359 8.525187 39 H 2.673591 14.052628 13.176770 8.982347 9.940561 40 H 2.673766 13.255365 11.196554 8.610415 8.216621 41 H 4.593569 10.783055 8.885536 6.287881 6.415542 42 H 11.050039 5.198644 2.576485 4.789562 6.248639 43 H 11.272338 4.796764 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243083 0.000000 39 H 8.333142 4.693644 2.450829 0.000000 40 H 6.514100 6.336645 4.950902 4.297927 0.000000 41 H 4.097653 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882126 10.717031 8.887277 43 H 3.194338 6.906353 8.550949 10.577577 9.394408 41 42 43 41 H 0.000000 42 H 6.536323 0.000000 43 H 7.010095 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981450113 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000029 0.000021 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000992 0.000000095 -0.000000518 2 9 0.000000582 0.000001904 -0.000000485 3 9 0.000001368 -0.000000082 0.000000677 4 8 -0.000000433 -0.000000071 -0.000000266 5 1 -0.000000411 0.000000058 -0.000000184 6 7 0.000000870 -0.000000132 0.000000447 7 7 0.000000020 -0.000000160 0.000000089 8 7 0.000000405 -0.000000416 0.000000395 9 7 -0.000000241 -0.000000297 -0.000000098 10 7 -0.000000610 -0.000000621 -0.000000206 11 6 0.000000414 0.000000109 0.000000173 12 6 0.000000905 -0.000000489 0.000000522 13 6 0.000000240 -0.000000666 0.000000401 14 6 -0.000000036 -0.000000152 0.000000157 15 6 0.000000506 0.000000304 0.000000100 16 6 0.000000380 0.000000912 -0.000000174 17 6 0.000000797 0.000001290 -0.000000173 18 6 0.000001336 0.000001311 0.000000108 19 6 0.000001550 0.000000821 0.000000410 20 6 0.000001038 0.000000210 0.000000365 21 6 0.000000079 -0.000000227 0.000000216 22 6 -0.000000270 -0.000000100 -0.000000094 23 6 -0.000001121 0.000000063 -0.000000575 24 6 -0.000000765 -0.000000076 -0.000000288 25 6 -0.000000725 -0.000000202 -0.000000237 26 6 -0.000001169 -0.000000098 -0.000000540 27 6 -0.000001172 -0.000000185 -0.000000453 28 6 -0.000000689 -0.000000415 -0.000000163 29 6 -0.000000199 -0.000000481 0.000000112 30 6 -0.000000249 -0.000000465 0.000000044 31 6 -0.000000689 -0.000000424 0.000000026 32 1 0.000000195 0.000000320 -0.000000024 33 1 0.000001238 -0.000000658 0.000000858 34 1 -0.000000092 0.000000980 -0.000000433 35 1 0.000001516 0.000001589 0.000000103 36 1 0.000000343 -0.000000566 0.000000391 37 1 -0.000001597 0.000000148 -0.000000804 38 1 -0.000001576 0.000000033 -0.000000752 39 1 -0.000001533 -0.000000115 -0.000000669 40 1 0.000000161 -0.000000668 0.000000338 41 1 0.000000128 -0.000000493 0.000000248 42 1 0.000000601 -0.000000850 0.000000619 43 1 -0.000000103 -0.000001039 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001904 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 0.000000144 RMS 0.000000023 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -2.77D-11 DEPred=-1.31D-11 R= 2.12D+00 Trust test= 2.12D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-7.36779683D-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: 0.67526 0.32474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 0.00000 0.00000 -0.00000 0.00000 3.02310 D77 1.24751 -0.00000 0.00000 -0.00000 -0.00000 1.24751 D78 -1.92117 -0.00000 0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68797 -0.00000 0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00000 -0.00000 0.42654 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14152 -0.00000 -0.00001 0.00000 -0.00001 -3.14153 D86 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 0.00006 D87 -0.00060 -0.00000 -0.00001 -0.00000 -0.00001 -0.00061 D88 3.14098 -0.00000 -0.00001 -0.00000 -0.00001 3.14097 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.583408D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732455 5.276432 7.318768 2 9 0 -1.124399 7.878727 3.771776 3 9 0 3.833947 9.718396 3.960075 4 8 0 3.139070 5.677520 4.877579 5 1 0 3.376404 5.429722 3.957972 6 7 0 5.319150 7.406061 0.969660 7 7 0 4.495487 6.001706 2.519262 8 7 0 4.997228 7.112991 3.110242 9 7 0 2.016846 7.547582 8.471756 10 7 0 -0.447711 9.373966 15.437931 11 6 0 4.708870 6.227695 1.237356 12 6 0 5.478514 7.936197 2.169393 13 6 0 4.933971 7.260233 4.555035 14 6 0 3.530278 6.987448 5.059165 15 6 0 2.380739 8.044585 4.920329 16 6 0 1.044459 7.520405 4.566190 17 6 0 0.090687 8.348049 4.105455 18 6 0 0.283324 9.778604 4.194146 19 6 0 1.558815 10.217529 4.182716 20 6 0 2.589555 9.395965 4.384080 21 6 0 3.039333 7.615312 6.291259 22 6 0 2.290206 6.928042 7.363106 23 6 0 1.089567 5.482286 8.895307 24 6 0 1.332996 6.743723 9.357240 25 6 0 0.942552 7.293526 10.668600 26 6 0 0.246967 6.522286 11.606559 27 6 0 -0.112729 7.051926 12.832788 28 6 0 0.221298 8.374066 13.142939 29 6 0 0.915914 9.154783 12.215104 30 6 0 1.270484 8.614391 10.990978 31 6 0 -0.148957 8.927363 14.412677 32 1 0 4.414233 5.518378 0.477270 33 1 0 5.925170 8.892194 2.399018 34 1 0 0.837591 6.466781 4.694188 35 1 0 -0.579323 10.398811 4.431515 36 1 0 3.646341 8.420474 6.691200 37 1 0 0.579837 4.667487 9.386907 38 1 0 -0.019704 5.495956 11.383307 39 1 0 -0.651374 6.446373 13.552238 40 1 0 1.174627 10.179421 12.455765 41 1 0 1.808470 9.212763 10.266847 42 1 0 5.278496 8.256942 4.810769 43 1 0 5.595315 6.522898 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245446 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845846 4.923950 4.201589 0.000000 5 H 3.744465 5.127331 4.313012 0.981533 0.000000 6 N 7.596767 7.042342 4.061440 4.797128 4.075560 7 N 5.585304 6.055998 4.040713 2.739821 1.910339 8 N 5.634127 6.204700 2.977175 2.938845 2.485782 9 N 2.562885 5.662764 5.326309 4.204121 5.167976 10 N 9.352203 11.781036 12.255301 11.749457 12.726757 11 C 6.837216 6.570861 4.512614 4.002273 3.132727 12 C 6.900969 6.794806 3.014527 4.231890 3.728310 13 C 4.671551 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379105 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617380 2.337399 3.602746 2.807238 3.190431 17 C 4.738735 1.344633 3.988858 4.125596 4.397081 18 C 5.668580 2.402002 3.558839 5.043933 5.341881 19 C 5.854863 3.583086 2.339857 4.857132 5.126133 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045888 4.663672 2.908989 3.875529 23 C 1.714979 6.074137 7.059233 4.514500 5.441476 24 C 2.543202 6.206805 6.650776 4.946317 5.920659 25 C 3.989234 7.223637 7.697043 6.400945 7.377664 26 C 4.705738 8.068730 9.030519 7.372724 8.335943 27 C 6.079597 9.154727 10.070321 8.703364 9.673053 28 C 6.767562 9.480241 9.959089 9.170656 10.148274 29 C 6.299401 8.779578 8.773715 8.418613 9.386709 30 C 4.984026 7.641567 7.564640 7.034947 8.002512 31 C 8.197106 10.736847 11.213659 10.596730 11.574217 32 H 7.352318 6.863050 5.486967 4.584113 3.633213 33 H 7.406520 7.253138 2.737284 4.923388 4.573320 34 H 3.017637 2.587245 4.482195 2.439953 2.839556 35 H 6.318173 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619296 3.029661 3.327213 4.060541 37 H 2.444696 6.689258 8.096383 5.282412 6.154276 38 H 4.431560 8.051916 9.369312 7.234315 8.165386 39 H 6.775511 9.896101 11.083043 9.497806 10.454975 40 H 7.123146 9.273100 8.914106 9.030784 9.980979 41 H 4.918500 7.250332 6.643312 6.581234 7.521417 42 H 5.267628 6.497662 2.224016 3.351869 3.512604 43 H 4.666438 6.967228 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602788 13 C 3.608953 2.433214 1.453653 4.892126 12.323464 14 C 4.483229 2.890401 2.442540 3.774919 11.368318 15 C 4.964852 3.796134 3.315162 3.604450 10.972115 16 C 5.587582 4.290215 4.232039 4.024888 11.129107 17 C 6.169066 5.236754 5.156546 4.838949 11.391549 18 C 6.433180 5.900213 5.522792 5.126452 11.274788 19 C 5.689305 5.400397 4.755107 5.072897 11.463752 20 C 4.802985 4.316378 3.554085 4.522567 11.463555 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169099 2.303191 7.766230 24 C 9.310188 7.570328 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044893 9.751990 3.743086 4.826393 27 C 13.052376 11.344929 10.983774 4.878459 3.505831 28 C 13.233059 11.694413 11.182792 5.072181 2.591208 29 C 12.202726 10.805766 10.184525 4.219928 3.506298 30 C 10.875596 9.433809 8.845837 2.835775 4.827476 31 C 14.592095 13.098993 12.550705 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902434 4.280981 4.497672 4.102291 11.204095 35 H 7.465452 6.981758 6.606081 5.585082 11.054809 36 H 6.046763 4.896586 4.044461 2.566628 9.704417 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960623 9.809587 4.102905 5.626910 39 H 13.960280 12.182547 11.890600 5.843231 3.488282 40 H 12.521949 11.278985 10.552444 4.848529 3.489132 41 H 10.100828 8.806589 8.111363 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123273 43 H 4.151318 2.778063 2.083235 5.078777 12.379509 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144346 2.695856 1.567882 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835196 5.739917 4.984262 3.819894 2.449582 18 C 6.398204 5.872315 5.301033 4.368240 2.816614 19 C 5.875097 4.962054 4.502877 3.884361 2.437482 20 C 4.942803 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740905 25 C 10.211245 9.655284 7.301247 6.185126 5.972863 26 C 11.292286 10.882478 8.499209 7.339270 7.181646 27 C 12.584960 12.072776 9.697101 8.585154 8.355223 28 C 12.903028 12.175745 9.859108 8.844177 8.507823 29 C 11.977700 11.100386 8.854984 7.920840 7.522764 30 C 10.613763 9.797338 7.528363 6.552864 6.197590 31 C 14.299502 13.511063 11.215550 10.236612 9.863230 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195541 5.483789 4.174836 2.766743 2.218538 35 H 7.454251 6.919469 6.345261 5.377748 3.813566 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268135 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003699 8.618402 7.404167 7.350355 39 H 13.432660 13.014003 10.621116 9.482155 9.287510 40 H 12.408051 11.373871 9.223658 8.393300 7.924331 41 H 9.942568 8.981514 6.797494 5.919172 5.502488 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711219 4.633632 3.880058 23 C 4.785104 5.670365 6.419446 6.697107 6.157761 24 C 4.862165 5.630137 6.080284 6.236507 5.774569 25 C 6.107477 6.701684 6.966258 7.141168 6.828475 26 C 7.155350 7.721683 8.096221 8.395786 8.118495 27 C 8.360335 8.825398 9.067401 9.361563 9.174831 28 C 8.658347 9.038466 9.058558 9.245156 9.130747 29 C 7.822634 8.191351 8.070012 8.127854 8.011503 30 C 6.521181 6.990944 6.966118 7.000402 6.782471 31 C 10.017838 10.326270 10.263033 10.451465 10.406334 32 H 5.664164 6.313780 7.002078 6.630668 5.798991 33 H 5.513599 6.103214 5.986538 4.899301 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725543 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190544 7.817528 8.373585 8.754055 8.426593 39 H 9.207522 9.664819 9.977540 10.338980 10.161635 40 H 8.326627 8.617223 8.319221 8.282053 8.232128 41 H 5.995438 6.454554 6.286807 6.171591 5.937222 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478890 10.911780 33 H 5.010791 6.458562 8.787053 8.609346 9.786124 34 H 2.952529 3.073431 4.322282 4.697465 6.032257 35 H 4.929623 5.373515 6.847105 6.424904 7.131629 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351379 43 H 3.057996 4.073608 6.035687 6.087516 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643857 12.776479 11.402041 33 H 11.074171 12.194522 12.175157 11.023481 9.775739 34 H 6.937780 8.214762 8.683257 7.987219 6.667023 35 H 8.197039 9.055425 8.979393 8.022941 7.045033 36 H 6.270536 7.329573 7.304657 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631806 9.740131 9.747514 8.640741 7.374749 43 H 8.487240 9.693062 9.916922 8.980145 7.666322 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073567 5.610190 6.085548 0.000000 35 H 10.098215 8.024356 6.979210 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184229 37 H 6.628427 9.736952 9.759678 5.032445 7.664700 38 H 4.579120 11.772933 11.295725 6.813352 8.525172 39 H 2.673591 14.052628 13.176771 8.982343 9.940550 40 H 2.673766 13.255366 11.196552 8.610422 8.216633 41 H 4.593569 10.783056 8.885534 6.287889 6.415556 42 H 11.050038 5.198643 2.576485 4.789561 6.248638 43 H 11.272338 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514098 6.336645 4.950902 4.297927 0.000000 41 H 4.097651 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882129 10.717033 8.887274 43 H 3.194339 6.906354 8.550955 10.577581 9.394403 41 42 43 41 H 0.000000 42 H 6.536318 0.000000 43 H 7.010089 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981557757 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000007 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1949 75. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1290. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000978 0.000000126 -0.000000548 2 9 0.000000544 0.000001907 -0.000000490 3 9 0.000001349 -0.000000107 0.000000636 4 8 -0.000000435 -0.000000038 -0.000000234 5 1 -0.000000404 0.000000086 -0.000000185 6 7 0.000000827 -0.000000208 0.000000587 7 7 0.000000001 -0.000000242 0.000000059 8 7 0.000000447 -0.000000365 0.000000464 9 7 -0.000000240 -0.000000296 -0.000000141 10 7 -0.000000649 -0.000000556 -0.000000074 11 6 0.000000439 0.000000194 0.000000050 12 6 0.000000916 -0.000000450 0.000000378 13 6 0.000000248 -0.000000667 0.000000440 14 6 -0.000000011 -0.000000196 0.000000129 15 6 0.000000460 0.000000340 0.000000091 16 6 0.000000436 0.000000897 -0.000000153 17 6 0.000000799 0.000001268 -0.000000163 18 6 0.000001306 0.000001332 0.000000082 19 6 0.000001577 0.000000804 0.000000371 20 6 0.000001068 0.000000202 0.000000520 21 6 0.000000081 -0.000000239 0.000000186 22 6 -0.000000328 -0.000000073 -0.000000087 23 6 -0.000001189 0.000000025 -0.000000572 24 6 -0.000000696 -0.000000062 -0.000000254 25 6 -0.000000713 -0.000000213 -0.000000240 26 6 -0.000001154 -0.000000138 -0.000000484 27 6 -0.000001124 -0.000000192 -0.000000439 28 6 -0.000000688 -0.000000382 -0.000000149 29 6 -0.000000263 -0.000000500 0.000000095 30 6 -0.000000272 -0.000000395 0.000000045 31 6 -0.000000646 -0.000000512 -0.000000155 32 1 0.000000191 0.000000310 -0.000000004 33 1 0.000001243 -0.000000665 0.000000873 34 1 -0.000000098 0.000000997 -0.000000434 35 1 0.000001507 0.000001586 0.000000098 36 1 0.000000360 -0.000000580 0.000000380 37 1 -0.000001598 0.000000147 -0.000000795 38 1 -0.000001530 0.000000018 -0.000000735 39 1 -0.000001489 -0.000000136 -0.000000656 40 1 0.000000123 -0.000000648 0.000000312 41 1 0.000000085 -0.000000483 0.000000231 42 1 0.000000609 -0.000000857 0.000000620 43 1 -0.000000113 -0.000001042 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 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 0.000000232 RMS 0.000000051 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= -2.23D-11 DEPred=-2.58D-12 R= 8.63D+00 Trust test= 8.63D+00 RLast= 2.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.91710087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21877 0.78123 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00000 3.02310 D77 1.24751 0.00000 0.00000 -0.00000 -0.00000 1.24751 D78 -1.92117 0.00000 0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 -0.00000 0.00000 -2.68798 D80 0.42654 0.00000 0.00000 -0.00000 -0.00000 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14153 0.00000 0.00001 0.00000 0.00001 -3.14152 D86 0.00006 0.00000 0.00001 0.00000 0.00001 0.00006 D87 -0.00061 0.00000 0.00001 -0.00000 0.00001 -0.00061 D88 3.14097 0.00000 0.00001 -0.00000 0.00001 3.14098 D89 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.438535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276433 7.318767 2 9 0 -1.124397 7.878731 3.771772 3 9 0 3.833950 9.718395 3.960078 4 8 0 3.139068 5.677520 4.877579 5 1 0 3.376402 5.429722 3.957972 6 7 0 5.319149 7.406061 0.969661 7 7 0 4.495486 6.001705 2.519263 8 7 0 4.997228 7.112990 3.110243 9 7 0 2.016845 7.547582 8.471757 10 7 0 -0.447710 9.373965 15.437932 11 6 0 4.708868 6.227694 1.237356 12 6 0 5.478514 7.936196 2.169394 13 6 0 4.933971 7.260231 4.555036 14 6 0 3.530278 6.987447 5.059165 15 6 0 2.380740 8.044586 4.920330 16 6 0 1.044460 7.520408 4.566189 17 6 0 0.090688 8.348052 4.105452 18 6 0 0.283327 9.778607 4.194142 19 6 0 1.558819 10.217531 4.182713 20 6 0 2.589557 9.395966 4.384080 21 6 0 3.039332 7.615312 6.291260 22 6 0 2.290205 6.928042 7.363106 23 6 0 1.089565 5.482286 8.895306 24 6 0 1.332995 6.743723 9.357240 25 6 0 0.942552 7.293526 10.668601 26 6 0 0.246974 6.522282 11.606563 27 6 0 -0.112721 7.051923 12.832792 28 6 0 0.221298 8.374065 13.142940 29 6 0 0.915907 9.154785 12.215101 30 6 0 1.270476 8.614394 10.990976 31 6 0 -0.148956 8.927362 14.412678 32 1 0 4.414232 5.518379 0.477270 33 1 0 5.925170 8.892193 2.399019 34 1 0 0.837590 6.466784 4.694188 35 1 0 -0.579320 10.398815 4.431509 36 1 0 3.646342 8.420473 6.691201 37 1 0 0.579834 4.667488 9.386906 38 1 0 -0.019690 5.495951 11.383313 39 1 0 -0.651360 6.446368 13.552245 40 1 0 1.174614 10.179425 12.455761 41 1 0 1.808457 9.212767 10.266842 42 1 0 5.278497 8.256939 4.810770 43 1 0 5.595314 6.522894 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245447 0.000000 3 F 5.952153 5.291979 0.000000 4 O 2.845846 4.923949 4.201589 0.000000 5 H 3.744464 5.127330 4.313012 0.981533 0.000000 6 N 7.596766 7.042339 4.061440 4.797127 4.075559 7 N 5.585304 6.055996 4.040714 2.739821 1.910339 8 N 5.634126 6.204698 2.977175 2.938845 2.485781 9 N 2.562885 5.662766 5.326307 4.204120 5.167976 10 N 9.352203 11.781041 12.255301 11.749457 12.726757 11 C 6.837215 6.570858 4.512614 4.002273 3.132727 12 C 6.900968 6.794803 3.014526 4.231890 3.728310 13 C 4.671551 6.140022 2.758005 2.414681 2.476543 14 C 3.356419 4.910984 2.959441 1.379104 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617381 2.337399 3.602746 2.807237 3.190431 17 C 4.738737 1.344633 3.988858 4.125595 4.397080 18 C 5.668581 2.402002 3.558839 5.043932 5.341880 19 C 5.854864 3.583087 2.339856 4.857132 5.126132 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045889 4.663671 2.908989 3.875528 23 C 1.714979 6.074140 7.059232 4.514500 5.441475 24 C 2.543202 6.206809 6.650775 4.946317 5.920659 25 C 3.989234 7.223641 7.697043 6.400945 7.377664 26 C 4.705738 8.068740 9.030519 7.372723 8.335943 27 C 6.079597 9.154736 10.070321 8.703363 9.673052 28 C 6.767562 9.480245 9.959089 9.170656 10.148274 29 C 6.299401 8.779577 8.773714 8.418613 9.386709 30 C 4.984027 7.641566 7.564638 7.034947 8.002512 31 C 8.197106 10.736852 11.213658 10.596730 11.574217 32 H 7.352317 6.863047 5.486968 4.584113 3.633214 33 H 7.406519 7.253134 2.737282 4.923388 4.573320 34 H 3.017637 2.587245 4.482195 2.439953 2.839556 35 H 6.318176 2.661426 4.490231 6.026277 6.368976 36 H 3.733872 5.619297 3.029659 3.327213 4.060541 37 H 2.444696 6.689261 8.096382 5.282411 6.154276 38 H 4.431560 8.051930 9.369312 7.234314 8.165385 39 H 6.775511 9.896114 11.083043 9.497805 10.454975 40 H 7.123146 9.273096 8.914104 9.030784 9.980979 41 H 4.918500 7.250325 6.643309 6.581235 7.521417 42 H 5.267628 6.497662 2.224016 3.351869 3.512603 43 H 4.666438 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237252 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602788 13 C 3.608953 2.433214 1.453653 4.892126 12.323465 14 C 4.483229 2.890401 2.442540 3.774918 11.368318 15 C 4.964851 3.796135 3.315162 3.604451 10.972116 16 C 5.587581 4.290215 4.232038 4.024889 11.129108 17 C 6.169062 5.236753 5.156544 4.838951 11.391553 18 C 6.433175 5.900211 5.522790 5.126455 11.274794 19 C 5.689302 5.400396 4.755106 5.072900 11.463756 20 C 4.802983 4.316378 3.554085 4.522568 11.463556 21 C 5.793165 4.353398 3.768892 2.409281 9.945549 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187281 7.247346 7.169099 2.303191 7.766230 24 C 9.310188 7.570328 7.251754 1.377650 6.860313 25 C 10.641273 8.983532 8.579147 2.458613 5.385868 26 C 11.817432 10.044893 9.751989 3.743086 4.826393 27 C 13.052375 11.344929 10.983773 4.878459 3.505831 28 C 13.233058 11.694413 11.182791 5.072181 2.591208 29 C 12.202725 10.805766 10.184525 4.219929 3.506298 30 C 10.875595 9.433809 8.845838 2.835775 4.827477 31 C 14.592095 13.098993 12.550705 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345823 14.520983 34 H 5.902433 4.280981 4.497672 4.102291 11.204094 35 H 7.465447 6.981756 6.606079 5.585088 11.054818 36 H 6.046762 4.896586 4.044461 2.566628 9.704417 37 H 10.040463 8.017293 8.055454 3.346257 7.734448 38 H 11.857313 9.960622 9.809586 4.102905 5.626911 39 H 13.960279 12.182546 11.890598 5.843231 3.488282 40 H 12.521949 11.278986 10.552445 4.848530 3.489133 41 H 10.100827 8.806590 8.111364 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123273 43 H 4.151318 2.778062 2.083235 5.078777 12.379509 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144345 2.695856 1.567883 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835193 5.739913 4.984262 3.819894 2.449582 18 C 6.398201 5.872311 5.301032 4.368240 2.816614 19 C 5.875095 4.962051 4.502877 3.884361 2.437483 20 C 4.942802 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687382 23 C 8.502893 8.397764 6.064527 4.789422 4.902341 24 C 8.808821 8.382866 6.024531 4.833311 4.740906 25 C 10.211244 9.655283 7.301247 6.185125 5.972863 26 C 11.292286 10.882477 8.499208 7.339269 7.181648 27 C 12.584960 12.072775 9.697099 8.585154 8.355225 28 C 12.903028 12.175745 9.859108 8.844177 8.507824 29 C 11.977700 11.100386 8.854986 7.920840 7.522763 30 C 10.613763 9.797338 7.528364 6.552865 6.197589 31 C 14.299502 13.511063 11.215550 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454247 6.919465 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001984 5.728583 5.882036 38 H 11.217627 11.003697 8.618399 7.404166 7.350358 39 H 13.432660 13.014001 10.621114 9.482155 9.287512 40 H 12.408051 11.373872 9.223660 8.393301 7.924329 41 H 9.942568 8.981515 6.797497 5.919173 5.502485 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118577 4.179307 4.711222 4.633634 3.880059 23 C 4.785105 5.670368 6.419450 6.697109 6.157761 24 C 4.862166 5.630140 6.080288 6.236511 5.774570 25 C 6.107478 6.701688 6.966263 7.141172 6.828476 26 C 7.155355 7.721692 8.096231 8.395793 8.118498 27 C 8.360339 8.825406 9.067411 9.361570 9.174834 28 C 8.658348 9.038469 9.058564 9.245161 9.130748 29 C 7.822632 8.191350 8.070013 8.127855 8.011502 30 C 6.521179 6.990943 6.966119 7.000402 6.782470 31 C 10.017839 10.326274 10.263039 10.451469 10.406335 32 H 5.664163 6.313777 7.002075 6.630666 5.798990 33 H 5.513597 6.103211 5.986533 4.899297 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397046 4.403373 3.725544 2.718673 37 H 5.620884 6.455971 7.292204 7.671050 7.171175 38 H 7.190551 7.817540 8.373598 8.754065 8.426598 39 H 9.207528 9.664830 9.977552 10.338989 10.161639 40 H 8.326623 8.617220 8.319218 8.282052 8.232126 41 H 5.995433 6.454548 6.286802 6.171587 5.937219 42 H 4.304575 5.236328 5.258081 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478890 10.911780 33 H 5.010790 6.458562 8.787052 8.609345 9.786123 34 H 2.952529 3.073430 4.322282 4.697465 6.032257 35 H 4.929625 5.373518 6.847110 6.424910 7.131636 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759962 4.148527 6.475282 6.207028 7.351378 43 H 3.057996 4.073608 6.035686 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643857 12.776479 11.402040 33 H 11.074170 12.194521 12.175157 11.023481 9.775739 34 H 6.937783 8.214764 8.683257 7.987216 6.667020 35 H 8.197052 9.055439 8.979401 8.022944 7.045035 36 H 6.270535 7.329572 7.304657 6.205479 4.916341 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631804 9.740130 9.747514 8.640743 7.374751 43 H 8.487237 9.693060 9.916922 8.980148 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073567 5.610190 6.085547 0.000000 35 H 10.098224 8.024352 6.979206 4.187780 0.000000 36 H 8.618725 6.901068 4.882458 3.961571 5.184232 37 H 6.628427 9.736952 9.759677 5.032445 7.664705 38 H 4.579120 11.772933 11.295723 6.813358 8.525189 39 H 2.673591 14.052628 13.176769 8.982347 9.940566 40 H 2.673766 13.255366 11.196553 8.610418 8.216632 41 H 4.593569 10.783056 8.885535 6.287883 6.415551 42 H 11.050038 5.198644 2.576485 4.789562 6.248639 43 H 11.272338 4.796763 3.545951 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243083 0.000000 39 H 8.333142 4.693644 2.450829 0.000000 40 H 6.514100 6.336645 4.950902 4.297927 0.000000 41 H 4.097653 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882126 10.717031 8.887276 43 H 3.194339 6.906353 8.550950 10.577577 9.394407 41 42 43 41 H 0.000000 42 H 6.536322 0.000000 43 H 7.010094 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981439925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2840 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001017 0.000000061 -0.000000486 2 9 0.000000625 0.000001916 -0.000000464 3 9 0.000001325 -0.000000126 0.000000656 4 8 -0.000000434 -0.000000007 -0.000000218 5 1 -0.000000399 0.000000067 -0.000000210 6 7 0.000000896 -0.000000129 0.000000419 7 7 0.000000079 -0.000000059 0.000000073 8 7 0.000000404 -0.000000431 0.000000310 9 7 -0.000000296 -0.000000231 0.000000013 10 7 -0.000000624 -0.000000589 -0.000000144 11 6 0.000000326 -0.000000020 0.000000189 12 6 0.000000896 -0.000000436 0.000000699 13 6 0.000000243 -0.000000678 0.000000359 14 6 0.000000057 -0.000000187 0.000000074 15 6 0.000000556 0.000000245 0.000000128 16 6 0.000000291 0.000000924 -0.000000216 17 6 0.000000763 0.000001382 -0.000000196 18 6 0.000001309 0.000001265 0.000000118 19 6 0.000001435 0.000000764 0.000000391 20 6 0.000001191 0.000000343 0.000000444 21 6 0.000000125 -0.000000236 0.000000134 22 6 -0.000000359 -0.000000134 -0.000000104 23 6 -0.000001159 0.000000083 -0.000000567 24 6 -0.000000728 -0.000000139 -0.000000292 25 6 -0.000000713 -0.000000219 -0.000000252 26 6 -0.000001187 -0.000000102 -0.000000549 27 6 -0.000001199 -0.000000243 -0.000000486 28 6 -0.000000672 -0.000000420 -0.000000202 29 6 -0.000000165 -0.000000472 0.000000075 30 6 -0.000000222 -0.000000460 0.000000039 31 6 -0.000000703 -0.000000422 0.000000037 32 1 0.000000195 0.000000306 -0.000000046 33 1 0.000001245 -0.000000660 0.000000845 34 1 -0.000000098 0.000000935 -0.000000428 35 1 0.000001547 0.000001566 0.000000104 36 1 0.000000386 -0.000000544 0.000000400 37 1 -0.000001571 0.000000178 -0.000000819 38 1 -0.000001583 0.000000046 -0.000000750 39 1 -0.000001547 -0.000000115 -0.000000666 40 1 0.000000176 -0.000000650 0.000000349 41 1 0.000000135 -0.000000494 0.000000262 42 1 0.000000604 -0.000000857 0.000000626 43 1 -0.000000131 -0.000001019 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 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 0.000000144 RMS 0.000000033 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.23D-11 DEPred=-7.44D-12 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.77961736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62785 0.37215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19205 0.00000 0.00000 0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 0.00000 0.00000 -0.00000 0.00000 3.02310 D77 1.24751 -0.00000 0.00000 -0.00000 -0.00000 1.24751 D78 -1.92117 -0.00000 0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00000 -0.00000 0.42654 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D86 0.00006 -0.00000 -0.00000 -0.00000 -0.00000 0.00006 D87 -0.00061 -0.00000 -0.00000 0.00000 -0.00000 -0.00061 D88 3.14098 -0.00000 -0.00000 0.00000 -0.00000 3.14097 D89 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.212168D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276433 7.318767 2 9 0 -1.124399 7.878729 3.771775 3 9 0 3.833948 9.718395 3.960074 4 8 0 3.139069 5.677520 4.877578 5 1 0 3.376404 5.429722 3.957972 6 7 0 5.319151 7.406061 0.969661 7 7 0 4.495487 6.001705 2.519263 8 7 0 4.997229 7.112990 3.110243 9 7 0 2.016845 7.547582 8.471756 10 7 0 -0.447710 9.373965 15.437931 11 6 0 4.708871 6.227694 1.237356 12 6 0 5.478515 7.936197 2.169393 13 6 0 4.933971 7.260232 4.555035 14 6 0 3.530278 6.987448 5.059165 15 6 0 2.380740 8.044586 4.920329 16 6 0 1.044459 7.520407 4.566189 17 6 0 0.090687 8.348050 4.105454 18 6 0 0.283325 9.778606 4.194146 19 6 0 1.558816 10.217530 4.182716 20 6 0 2.589556 9.395965 4.384080 21 6 0 3.039333 7.615312 6.291259 22 6 0 2.290205 6.928042 7.363106 23 6 0 1.089565 5.482286 8.895306 24 6 0 1.332995 6.743723 9.357240 25 6 0 0.942552 7.293526 10.668600 26 6 0 0.246971 6.522284 11.606561 27 6 0 -0.112724 7.051924 12.832790 28 6 0 0.221298 8.374065 13.142940 29 6 0 0.915911 9.154784 12.215102 30 6 0 1.270480 8.614393 10.990977 31 6 0 -0.148956 8.927363 14.412677 32 1 0 4.414234 5.518378 0.477270 33 1 0 5.925171 8.892193 2.399019 34 1 0 0.837591 6.466783 4.694187 35 1 0 -0.579322 10.398813 4.431516 36 1 0 3.646341 8.420474 6.691200 37 1 0 0.579834 4.667489 9.386905 38 1 0 -0.019696 5.495953 11.383310 39 1 0 -0.651366 6.446370 13.552241 40 1 0 1.174620 10.179423 12.455762 41 1 0 1.808463 9.212765 10.266844 42 1 0 5.278496 8.256941 4.810769 43 1 0 5.595315 6.522897 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245445 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127332 4.313011 0.981533 0.000000 6 N 7.596767 7.042343 4.061440 4.797128 4.075559 7 N 5.585304 6.055999 4.040713 2.739821 1.910339 8 N 5.634127 6.204700 2.977175 2.938845 2.485781 9 N 2.562885 5.662764 5.326309 4.204121 5.167976 10 N 9.352203 11.781037 12.255302 11.749457 12.726758 11 C 6.837216 6.570862 4.512613 4.002273 3.132727 12 C 6.900969 6.794807 3.014526 4.231890 3.728310 13 C 4.671552 6.140023 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379105 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617380 2.337399 3.602746 2.807238 3.190432 17 C 4.738735 1.344633 3.988857 4.125596 4.397081 18 C 5.668579 2.402002 3.558839 5.043933 5.341881 19 C 5.854862 3.583086 2.339856 4.857132 5.126133 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045887 4.663672 2.908990 3.875529 23 C 1.714979 6.074137 7.059233 4.514501 5.441476 24 C 2.543202 6.206806 6.650777 4.946318 5.920659 25 C 3.989234 7.223638 7.697045 6.400945 7.377664 26 C 4.705738 8.068734 9.030520 7.372724 8.335943 27 C 6.079597 9.154730 10.070322 8.703364 9.673053 28 C 6.767562 9.480241 9.959091 9.170656 10.148274 29 C 6.299401 8.779576 8.773716 8.418614 9.386709 30 C 4.984026 7.641565 7.564641 7.034948 8.002512 31 C 8.197106 10.736848 11.213660 10.596730 11.574217 32 H 7.352318 6.863052 5.486967 4.584113 3.633214 33 H 7.406520 7.253138 2.737283 4.923388 4.573320 34 H 3.017636 2.587245 4.482194 2.439953 2.839556 35 H 6.318172 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619296 3.029662 3.327213 4.060541 37 H 2.444696 6.689257 8.096383 5.282412 6.154277 38 H 4.431560 8.051922 9.369313 7.234315 8.165386 39 H 6.775511 9.896107 11.083044 9.497806 10.454975 40 H 7.123146 9.273096 8.914107 9.030784 9.980979 41 H 4.918500 7.250327 6.643312 6.581235 7.521417 42 H 5.267628 6.497662 2.224017 3.351869 3.512604 43 H 4.666439 6.967228 3.798650 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149584 0.000000 10 N 15.699051 14.237252 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602788 13 C 3.608953 2.433214 1.453653 4.892125 12.323464 14 C 4.483229 2.890401 2.442540 3.774918 11.368318 15 C 4.964852 3.796135 3.315162 3.604451 10.972116 16 C 5.587583 4.290216 4.232039 4.024888 11.129107 17 C 6.169067 5.236755 5.156547 4.838949 11.391550 18 C 6.433181 5.900214 5.522792 5.126452 11.274789 19 C 5.689306 5.400398 4.755107 5.072897 11.463753 20 C 4.802986 4.316378 3.554086 4.522568 11.463555 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169099 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983533 8.579147 2.458612 5.385868 26 C 11.817433 10.044893 9.751990 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233059 11.694413 11.182792 5.072181 2.591208 29 C 12.202726 10.805766 10.184525 4.219928 3.506298 30 C 10.875596 9.433809 8.845837 2.835775 4.827477 31 C 14.592095 13.098994 12.550705 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902434 4.280981 4.497672 4.102292 11.204095 35 H 7.465453 6.981759 6.606081 5.585083 11.054810 36 H 6.046763 4.896586 4.044461 2.566628 9.704417 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960623 9.809587 4.102905 5.626911 39 H 13.960280 12.182547 11.890599 5.843231 3.488283 40 H 12.521949 11.278986 10.552445 4.848529 3.489133 41 H 10.100828 8.806590 8.111364 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123273 43 H 4.151318 2.778063 2.083235 5.078777 12.379509 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116654 5.057505 3.898219 2.589665 1.478453 17 C 5.835197 5.739917 4.984262 3.819894 2.449582 18 C 6.398205 5.872315 5.301033 4.368240 2.816614 19 C 5.875098 4.962055 4.502877 3.884361 2.437482 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740905 25 C 10.211245 9.655284 7.301247 6.185126 5.972863 26 C 11.292287 10.882478 8.499208 7.339269 7.181648 27 C 12.584960 12.072776 9.697100 8.585154 8.355224 28 C 12.903028 12.175745 9.859107 8.844177 8.507824 29 C 11.977701 11.100386 8.854985 7.920840 7.522764 30 C 10.613764 9.797339 7.528364 6.552865 6.197590 31 C 14.299503 13.511063 11.215550 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195542 5.483789 4.174836 2.766743 2.218538 35 H 7.454252 6.919470 6.345261 5.377748 3.813566 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003698 8.618401 7.404167 7.350357 39 H 13.432660 13.014002 10.621115 9.482155 9.287511 40 H 12.408051 11.373872 9.223659 8.393300 7.924330 41 H 9.942568 8.981515 6.797495 5.919173 5.502487 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711219 4.633632 3.880058 23 C 4.785104 5.670365 6.419446 6.697107 6.157761 24 C 4.862166 5.630137 6.080284 6.236508 5.774569 25 C 6.107478 6.701685 6.966259 7.141168 6.828475 26 C 7.155352 7.721687 8.096224 8.395788 8.118496 27 C 8.360337 8.825401 9.067404 9.361565 9.174833 28 C 8.658347 9.038466 9.058559 9.245157 9.130747 29 C 7.822633 8.191349 8.070010 8.127853 8.011502 30 C 6.521180 6.990942 6.966116 7.000401 6.782470 31 C 10.017839 10.326271 10.263034 10.451465 10.406334 32 H 5.664165 6.313782 7.002080 6.630669 5.798992 33 H 5.513599 6.103214 5.986537 4.899300 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725543 2.718673 37 H 5.620883 6.455968 7.292200 7.671047 7.171174 38 H 7.190548 7.817533 8.373591 8.754059 8.426596 39 H 9.207525 9.664824 9.977545 10.338983 10.161637 40 H 8.326625 8.617220 8.319217 8.282051 8.232127 41 H 5.995435 6.454549 6.286802 6.171587 5.937220 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911780 33 H 5.010791 6.458562 8.787053 8.609346 9.786123 34 H 2.952529 3.073430 4.322282 4.697466 6.032258 35 H 4.929623 5.373514 6.847104 6.424904 7.131629 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351378 43 H 3.057996 4.073608 6.035687 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643858 12.776480 11.402041 33 H 11.074171 12.194521 12.175157 11.023481 9.775739 34 H 6.937782 8.214764 8.683258 7.987218 6.667022 35 H 8.197043 9.055429 8.979393 8.022939 7.045030 36 H 6.270535 7.329572 7.304657 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740130 9.747514 8.640742 7.374750 43 H 8.487238 9.693060 9.916921 8.980146 7.666323 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073568 5.610191 6.085547 0.000000 35 H 10.098216 8.024358 6.979210 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184229 37 H 6.628427 9.736953 9.759678 5.032445 7.664699 38 H 4.579120 11.772934 11.295724 6.813356 8.525178 39 H 2.673591 14.052629 13.176770 8.982346 9.940555 40 H 2.673766 13.255366 11.196553 8.610420 8.216628 41 H 4.593569 10.783056 8.885534 6.287886 6.415550 42 H 11.050038 5.198644 2.576485 4.789561 6.248638 43 H 11.272337 4.796764 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243083 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514099 6.336645 4.950902 4.297927 0.000000 41 H 4.097652 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882127 10.717032 8.887275 43 H 3.194339 6.906354 8.550952 10.577578 9.394404 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010091 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981247887 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000002 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2453. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2840 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2453. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1934 34. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.43D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001002 0.000000069 -0.000000515 2 9 0.000000633 0.000001919 -0.000000476 3 9 0.000001366 -0.000000096 0.000000704 4 8 -0.000000447 0.000000008 -0.000000214 5 1 -0.000000398 0.000000062 -0.000000214 6 7 0.000000874 -0.000000123 0.000000425 7 7 0.000000087 -0.000000080 0.000000085 8 7 0.000000413 -0.000000444 0.000000339 9 7 -0.000000284 -0.000000249 0.000000015 10 7 -0.000000618 -0.000000599 -0.000000154 11 6 0.000000333 0.000000019 0.000000177 12 6 0.000000895 -0.000000445 0.000000657 13 6 0.000000241 -0.000000667 0.000000366 14 6 0.000000071 -0.000000215 0.000000118 15 6 0.000000514 0.000000295 0.000000128 16 6 0.000000332 0.000000888 -0.000000172 17 6 0.000000752 0.000001426 -0.000000196 18 6 0.000001339 0.000001233 0.000000121 19 6 0.000001475 0.000000770 0.000000401 20 6 0.000001083 0.000000286 0.000000370 21 6 0.000000125 -0.000000248 0.000000117 22 6 -0.000000352 -0.000000137 -0.000000086 23 6 -0.000001158 0.000000076 -0.000000558 24 6 -0.000000732 -0.000000104 -0.000000310 25 6 -0.000000730 -0.000000219 -0.000000249 26 6 -0.000001144 -0.000000104 -0.000000547 27 6 -0.000001178 -0.000000327 -0.000000492 28 6 -0.000000656 -0.000000434 -0.000000242 29 6 -0.000000167 -0.000000430 0.000000004 30 6 -0.000000257 -0.000000455 0.000000018 31 6 -0.000000737 -0.000000373 0.000000140 32 1 0.000000189 0.000000311 -0.000000041 33 1 0.000001248 -0.000000661 0.000000843 34 1 -0.000000102 0.000000946 -0.000000412 35 1 0.000001536 0.000001574 0.000000060 36 1 0.000000369 -0.000000549 0.000000397 37 1 -0.000001568 0.000000173 -0.000000814 38 1 -0.000001549 0.000000039 -0.000000730 39 1 -0.000001519 -0.000000123 -0.000000640 40 1 0.000000145 -0.000000633 0.000000347 41 1 0.000000102 -0.000000489 0.000000258 42 1 0.000000605 -0.000000863 0.000000625 43 1 -0.000000132 -0.000001025 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001919 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 0.000000204 RMS 0.000000030 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= 3.18D-12 DEPred=-2.21D-12 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.55830461D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63664 0.36336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00001 -2.52025 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 0.00000 0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00000 3.02310 D77 1.24751 0.00000 0.00000 -0.00000 -0.00000 1.24751 D78 -1.92117 -0.00000 0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 0.00000 0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D86 0.00006 0.00000 0.00000 -0.00000 0.00000 0.00006 D87 -0.00061 0.00000 0.00000 -0.00000 0.00000 -0.00061 D88 3.14097 0.00000 0.00000 -0.00000 -0.00000 3.14097 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00018 -0.00000 -0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.023169D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732449 5.276434 7.318767 2 9 0 -1.124394 7.878726 3.771761 3 9 0 3.833952 9.718397 3.960084 4 8 0 3.139068 5.677520 4.877580 5 1 0 3.376404 5.429722 3.957974 6 7 0 5.319147 7.406064 0.969663 7 7 0 4.495486 6.001706 2.519264 8 7 0 4.997228 7.112991 3.110245 9 7 0 2.016843 7.547582 8.471757 10 7 0 -0.447704 9.373963 15.437936 11 6 0 4.708868 6.227696 1.237358 12 6 0 5.478512 7.936199 2.169396 13 6 0 4.933971 7.260231 4.555038 14 6 0 3.530278 6.987448 5.059167 15 6 0 2.380739 8.044586 4.920330 16 6 0 1.044460 7.520406 4.566186 17 6 0 0.090690 8.348048 4.105444 18 6 0 0.283327 9.778604 4.194132 19 6 0 1.558818 10.217530 4.182708 20 6 0 2.589557 9.395965 4.384080 21 6 0 3.039331 7.615313 6.291260 22 6 0 2.290203 6.928042 7.363106 23 6 0 1.089562 5.482287 8.895306 24 6 0 1.332993 6.743724 9.357241 25 6 0 0.942551 7.293526 10.668602 26 6 0 0.246971 6.522284 11.606563 27 6 0 -0.112722 7.051923 12.832793 28 6 0 0.221301 8.374064 13.142942 29 6 0 0.915912 9.154783 12.215105 30 6 0 1.270480 8.614393 10.990978 31 6 0 -0.148952 8.927361 14.412681 32 1 0 4.414231 5.518381 0.477271 33 1 0 5.925167 8.892196 2.399022 34 1 0 0.837590 6.466783 4.694187 35 1 0 -0.579322 10.398811 4.431493 36 1 0 3.646339 8.420474 6.691201 37 1 0 0.579832 4.667489 9.386906 38 1 0 -0.019696 5.495953 11.383312 39 1 0 -0.651364 6.446369 13.552244 40 1 0 1.174622 10.179422 12.455765 41 1 0 1.808462 9.212765 10.266845 42 1 0 5.278497 8.256940 4.810773 43 1 0 5.595314 6.522894 5.016537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245449 0.000000 3 F 5.952151 5.291980 0.000000 4 O 2.845847 4.923947 4.201589 0.000000 5 H 3.744465 5.127326 4.313013 0.981533 0.000000 6 N 7.596766 7.042328 4.061442 4.797127 4.075559 7 N 5.585304 6.055990 4.040716 2.739821 1.910339 8 N 5.634127 6.204693 2.977176 2.938845 2.485781 9 N 2.562885 5.662773 5.326304 4.204121 5.167976 10 N 9.352204 11.781056 12.255296 11.749457 12.726758 11 C 6.837215 6.570848 4.512616 4.002273 3.132727 12 C 6.900968 6.794796 3.014527 4.231890 3.728310 13 C 4.671552 6.140020 2.758005 2.414681 2.476543 14 C 3.356419 4.910984 2.959440 1.379104 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617381 2.337399 3.602747 2.807237 3.190430 17 C 4.738738 1.344633 3.988859 4.125594 4.397078 18 C 5.668583 2.402002 3.558839 5.043931 5.341878 19 C 5.854866 3.583087 2.339856 4.857132 5.126132 20 C 5.130065 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873794 3.238637 2.400725 3.214755 22 C 1.743808 5.045893 4.663668 2.908989 3.875529 23 C 1.714979 6.074145 7.059229 4.514500 5.441476 24 C 2.543202 6.206816 6.650772 4.946317 5.920659 25 C 3.989234 7.223651 7.697039 6.400945 7.377664 26 C 4.705738 8.068748 9.030515 7.372724 8.335943 27 C 6.079597 9.154746 10.070317 8.703363 9.673052 28 C 6.767562 9.480258 9.959084 9.170656 10.148274 29 C 6.299401 8.779591 8.773709 8.418613 9.386709 30 C 4.984026 7.641579 7.564634 7.034947 8.002512 31 C 8.197106 10.736866 11.213654 10.596730 11.574217 32 H 7.352317 6.863036 5.486971 4.584112 3.633213 33 H 7.406519 7.253127 2.737281 4.923387 4.573319 34 H 3.017636 2.587245 4.482196 2.439952 2.839556 35 H 6.318180 2.661425 4.490231 6.026277 6.368974 36 H 3.733873 5.619299 3.029654 3.327213 4.060541 37 H 2.444696 6.689266 8.096380 5.282412 6.154277 38 H 4.431560 8.051936 9.369309 7.234314 8.165386 39 H 6.775511 9.896123 11.083039 9.497805 10.454975 40 H 7.123146 9.273112 8.914100 9.030784 9.980979 41 H 4.918500 7.250339 6.643305 6.581234 7.521417 42 H 5.267628 6.497662 2.224014 3.351869 3.512603 43 H 4.666439 6.967225 3.798648 2.601367 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630654 6.149583 0.000000 10 N 15.699048 14.237251 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831068 15.431968 12 C 1.321287 2.197956 1.339590 7.200967 14.602786 13 C 3.608953 2.433214 1.453653 4.892125 12.323463 14 C 4.483228 2.890401 2.442540 3.774918 11.368318 15 C 4.964849 3.796134 3.315161 3.604451 10.972118 16 C 5.587576 4.290213 4.232036 4.024891 11.129113 17 C 6.169054 5.236748 5.156540 4.838957 11.391564 18 C 6.433166 5.900205 5.522786 5.126462 11.274807 19 C 5.689294 5.400393 4.755103 5.072904 11.463765 20 C 4.802980 4.316377 3.554084 4.522568 11.463558 21 C 5.793164 4.353398 3.768892 2.409281 9.945549 22 C 7.090778 5.402239 5.044702 1.299100 8.870261 23 C 9.187281 7.247346 7.169099 2.303191 7.766230 24 C 9.310187 7.570329 7.251753 1.377650 6.860313 25 C 10.641272 8.983532 8.579147 2.458612 5.385868 26 C 11.817431 10.044893 9.751989 3.743086 4.826393 27 C 13.052374 11.344929 10.983772 4.878459 3.505831 28 C 13.233057 11.694413 11.182791 5.072181 2.591208 29 C 12.202723 10.805766 10.184524 4.219928 3.506299 30 C 10.875593 9.433809 8.845836 2.835775 4.827477 31 C 14.592093 13.098993 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196463 33 H 2.149166 3.226977 2.128962 7.345822 14.520980 34 H 5.902430 4.280980 4.497671 4.102292 11.204098 35 H 7.465436 6.981750 6.606075 5.585098 11.054837 36 H 6.046761 4.896586 4.044461 2.566627 9.704416 37 H 10.040462 8.017293 8.055454 3.346257 7.734448 38 H 11.857312 9.960623 9.809586 4.102905 5.626911 39 H 13.960278 12.182547 11.890598 5.843231 3.488283 40 H 12.521947 11.278985 10.552444 4.848529 3.489133 41 H 10.100825 8.806589 8.111363 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123272 43 H 4.151319 2.778062 2.083235 5.078778 12.379508 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611997 1.516216 0.000000 15 C 4.720758 4.144343 2.695857 1.567883 0.000000 16 C 5.116648 5.057500 3.898218 2.589665 1.478453 17 C 5.835185 5.739907 4.984260 3.819893 2.449582 18 C 6.398192 5.872304 5.301031 4.368240 2.816614 19 C 5.875089 4.962045 4.502877 3.884362 2.437483 20 C 4.942800 3.921965 3.175982 2.672388 1.468807 21 C 5.500433 4.800243 2.594265 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502893 8.397764 6.064527 4.789422 4.902342 24 C 8.808820 8.382865 6.024531 4.833311 4.740906 25 C 10.211244 9.655282 7.301247 6.185125 5.972864 26 C 11.292286 10.882476 8.499208 7.339269 7.181649 27 C 12.584959 12.072774 9.697099 8.585154 8.355226 28 C 12.903027 12.175743 9.859107 8.844177 8.507825 29 C 11.977699 11.100384 8.854984 7.920840 7.522765 30 C 10.613762 9.797336 7.528363 6.552864 6.197591 31 C 14.299502 13.511061 11.215549 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879963 4.054619 4.431525 34 H 5.195538 5.483786 4.174836 2.766743 2.218538 35 H 7.454237 6.919458 6.345261 5.377749 3.813567 36 H 5.973412 4.902867 2.750882 2.174988 2.208851 37 H 9.268135 9.315255 7.001985 5.728583 5.882037 38 H 11.217627 11.003697 8.618400 7.404167 7.350358 39 H 13.432659 13.014000 10.621114 9.482155 9.287513 40 H 12.408050 11.373870 9.223658 8.393300 7.924331 41 H 9.942567 8.981513 6.797495 5.919172 5.502488 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742883 4.083299 3.661891 2.647708 22 C 3.118578 4.179311 4.711226 4.633637 3.880058 23 C 4.785107 5.670372 6.419454 6.697112 6.157761 24 C 4.862169 5.630146 6.080295 6.236515 5.774570 25 C 6.107482 6.701696 6.966272 7.141177 6.828477 26 C 7.155357 7.721698 8.096238 8.395797 8.118498 27 C 8.360343 8.825414 9.067420 9.361575 9.174835 28 C 8.658353 9.038479 9.058576 9.245168 9.130749 29 C 7.822638 8.191362 8.070026 8.127863 8.011504 30 C 6.521184 6.990953 6.966131 7.000410 6.782472 31 C 10.017845 10.326285 10.263052 10.451477 10.406337 32 H 5.664158 6.313768 7.002065 6.630660 5.798987 33 H 5.513593 6.103204 5.986526 4.899291 3.914146 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403376 3.725546 2.718672 37 H 5.620886 6.455975 7.292209 7.671053 7.171175 38 H 7.190552 7.817544 8.373603 8.754068 8.426597 39 H 9.207530 9.664836 9.977560 10.338993 10.161640 40 H 8.326630 8.617233 8.319234 8.282061 8.232129 41 H 5.995439 6.454559 6.286816 6.171596 5.937221 42 H 4.304576 5.236328 5.258082 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331662 7.342572 9.050859 9.478890 10.911779 33 H 5.010789 6.458560 8.787051 8.609344 9.786121 34 H 2.952528 3.073430 4.322283 4.697466 6.032259 35 H 4.929629 5.373524 6.847117 6.424920 7.131649 36 H 1.084757 2.125539 4.475280 3.907790 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207027 7.351378 43 H 3.057997 4.073609 6.035686 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247791 13.643857 12.776478 11.402040 33 H 11.074168 12.194519 12.175154 11.023478 9.775736 34 H 6.937784 8.214766 8.683260 7.987220 6.667024 35 H 8.197063 9.055452 8.979418 8.022963 7.045052 36 H 6.270535 7.329572 7.304656 6.205477 4.916340 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631804 9.740129 9.747513 8.640741 7.374749 43 H 8.487238 9.693060 9.916920 8.980146 7.666323 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073571 5.610188 6.085544 0.000000 35 H 10.098242 8.024341 6.979199 4.187780 0.000000 36 H 8.618725 6.901068 4.882457 3.961571 5.184237 37 H 6.628427 9.736952 9.759677 5.032446 7.664712 38 H 4.579120 11.772933 11.295722 6.813358 8.525197 39 H 2.673591 14.052628 13.176768 8.982348 9.940578 40 H 2.673766 13.255365 11.196550 8.610423 8.216653 41 H 4.593569 10.783055 8.885532 6.287887 6.415571 42 H 11.050036 5.198644 2.576485 4.789562 6.248641 43 H 11.272336 4.796763 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243083 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514098 6.336645 4.950902 4.297927 0.000000 41 H 4.097651 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882126 10.717030 8.887274 43 H 3.194341 6.906353 8.550951 10.577577 9.394404 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010092 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980828779 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 562. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2313 1835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2266 1510. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001011 0.000000093 -0.000000491 2 9 0.000000613 0.000001924 -0.000000452 3 9 0.000001301 -0.000000134 0.000000627 4 8 -0.000000436 -0.000000015 -0.000000206 5 1 -0.000000407 0.000000066 -0.000000224 6 7 0.000000916 -0.000000133 0.000000436 7 7 0.000000043 -0.000000078 0.000000072 8 7 0.000000396 -0.000000433 0.000000325 9 7 -0.000000256 -0.000000226 -0.000000038 10 7 -0.000000659 -0.000000556 -0.000000076 11 6 0.000000352 0.000000010 0.000000196 12 6 0.000000894 -0.000000444 0.000000635 13 6 0.000000244 -0.000000671 0.000000385 14 6 0.000000007 -0.000000197 0.000000089 15 6 0.000000554 0.000000250 0.000000137 16 6 0.000000309 0.000000920 -0.000000239 17 6 0.000000772 0.000001314 -0.000000189 18 6 0.000001303 0.000001327 0.000000128 19 6 0.000001469 0.000000746 0.000000412 20 6 0.000001196 0.000000345 0.000000410 21 6 0.000000110 -0.000000216 0.000000162 22 6 -0.000000325 -0.000000141 -0.000000117 23 6 -0.000001154 0.000000059 -0.000000590 24 6 -0.000000741 -0.000000156 -0.000000291 25 6 -0.000000715 -0.000000214 -0.000000247 26 6 -0.000001190 -0.000000112 -0.000000491 27 6 -0.000001152 -0.000000108 -0.000000433 28 6 -0.000000700 -0.000000391 -0.000000129 29 6 -0.000000257 -0.000000536 0.000000171 30 6 -0.000000239 -0.000000410 0.000000071 31 6 -0.000000608 -0.000000547 -0.000000247 32 1 0.000000203 0.000000314 -0.000000036 33 1 0.000001246 -0.000000665 0.000000845 34 1 -0.000000089 0.000000947 -0.000000439 35 1 0.000001537 0.000001571 0.000000136 36 1 0.000000374 -0.000000552 0.000000402 37 1 -0.000001581 0.000000172 -0.000000809 38 1 -0.000001566 0.000000025 -0.000000751 39 1 -0.000001521 -0.000000118 -0.000000683 40 1 0.000000157 -0.000000665 0.000000323 41 1 0.000000126 -0.000000487 0.000000244 42 1 0.000000603 -0.000000855 0.000000627 43 1 -0.000000119 -0.000001021 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 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 0.000000142 RMS 0.000000026 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 3.18D-12 DEPred=-2.02D-12 R=-1.57D+00 Trust test=-1.57D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.42335311D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178884D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 -0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 0.00000 0.00001 0.00001 0.09528 D25 -1.97484 0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00001 -0.00001 -1.35013 D32 -2.65867 -0.00000 0.00000 -0.00001 -0.00001 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00001 -0.00001 0.76449 D35 -0.54406 0.00000 0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 -0.00000 0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 -0.00000 0.00000 -0.00001 -0.00001 1.55101 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00002 -0.00002 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32128 -0.00000 0.00000 -0.00002 -0.00002 2.32126 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03127 0.00000 0.00000 0.00002 0.00002 0.03130 D54 3.04261 0.00000 0.00000 0.00002 0.00002 3.04263 D55 -2.52025 0.00000 0.00000 0.00002 0.00002 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00002 0.00002 1.19206 D58 -2.07981 0.00000 0.00000 0.00002 0.00002 -2.07979 D59 -0.21470 -0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00001 0.00001 0.46909 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48439 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00001 0.00001 -0.09140 D76 3.02310 0.00000 0.00000 0.00001 0.00001 3.02311 D77 1.24751 -0.00000 0.00000 0.00000 0.00000 1.24751 D78 -1.92117 0.00000 0.00000 0.00001 0.00001 -1.92116 D79 -2.68798 -0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14152 -0.00000 0.00000 -0.00002 -0.00002 -3.14154 D86 0.00006 -0.00000 0.00000 -0.00002 -0.00002 0.00004 D87 -0.00061 -0.00000 0.00000 -0.00002 -0.00002 -0.00063 D88 3.14097 0.00000 0.00000 -0.00002 -0.00002 3.14095 D89 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.595873D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732468 5.276428 7.318770 2 9 0 -1.124409 7.878727 3.771808 3 9 0 3.833936 9.718394 3.960052 4 8 0 3.139074 5.677519 4.877576 5 1 0 3.376407 5.429723 3.957969 6 7 0 5.319157 7.406056 0.969655 7 7 0 4.495487 6.001706 2.519259 8 7 0 4.997229 7.112992 3.110237 9 7 0 2.016849 7.547582 8.471754 10 7 0 -0.447724 9.373971 15.437921 11 6 0 4.708874 6.227691 1.237352 12 6 0 5.478519 7.936195 2.169387 13 6 0 4.933971 7.260237 4.555029 14 6 0 3.530280 6.987448 5.059161 15 6 0 2.380741 8.044584 4.920329 16 6 0 1.044458 7.520403 4.566197 17 6 0 0.090679 8.348048 4.105478 18 6 0 0.283317 9.778604 4.194176 19 6 0 1.558807 10.217527 4.182731 20 6 0 2.589551 9.395964 4.384079 21 6 0 3.039338 7.615312 6.291258 22 6 0 2.290213 6.928040 7.363105 23 6 0 1.089578 5.482283 8.895308 24 6 0 1.333001 6.743722 9.357238 25 6 0 0.942553 7.293526 10.668597 26 6 0 0.246953 6.522291 11.606549 27 6 0 -0.112746 7.051933 12.832776 28 6 0 0.221292 8.374069 13.142933 29 6 0 0.915922 9.154781 12.215104 30 6 0 1.270495 8.614388 10.990980 31 6 0 -0.148967 8.927367 14.412669 32 1 0 4.414239 5.518373 0.477267 33 1 0 5.925176 8.892192 2.399010 34 1 0 0.837593 6.466778 4.694191 35 1 0 -0.579327 10.398809 4.431562 36 1 0 3.646347 8.420474 6.691198 37 1 0 0.579852 4.667483 9.386909 38 1 0 -0.019728 5.495966 11.383292 39 1 0 -0.651404 6.446384 13.552221 40 1 0 1.174643 10.179415 12.455769 41 1 0 1.808493 9.212755 10.266853 42 1 0 5.278492 8.256949 4.810760 43 1 0 5.595320 6.522906 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952160 5.291975 0.000000 4 O 2.845846 4.923955 4.201589 0.000000 5 H 3.744465 5.127341 4.313008 0.981533 0.000000 6 N 7.596770 7.042374 4.061436 4.797129 4.075561 7 N 5.585303 6.056016 4.040706 2.739820 1.910339 8 N 5.634127 6.204715 2.977172 2.938845 2.485782 9 N 2.562885 5.662743 5.326320 4.204121 5.167976 10 N 9.352203 11.780995 12.255314 11.749458 12.726758 11 C 6.837217 6.570890 4.512607 4.002273 3.132727 12 C 6.900971 6.794830 3.014526 4.231892 3.728312 13 C 4.671550 6.140028 2.758008 2.414682 2.476545 14 C 3.356419 4.910987 2.959444 1.379105 1.913847 15 C 3.719605 3.692247 2.415688 2.485939 2.958883 16 C 3.617380 2.337399 3.602743 2.807240 3.190435 17 C 4.738731 1.344633 3.988855 4.125600 4.397089 18 C 5.668573 2.402003 3.558839 5.043935 5.341888 19 C 5.854858 3.583085 2.339857 4.857132 5.126135 20 C 5.130066 4.058372 1.353607 3.791088 4.065930 21 C 2.869506 4.873788 3.238651 2.400726 3.214756 22 C 1.743808 5.045877 4.663681 2.908990 3.875529 23 C 1.714979 6.074120 7.059241 4.514501 5.441476 24 C 2.543202 6.206781 6.650787 4.946318 5.920660 25 C 3.989234 7.223606 7.697055 6.400946 7.377665 26 C 4.705738 8.068687 9.030528 7.372725 8.335944 27 C 6.079597 9.154682 10.070330 8.703365 9.673053 28 C 6.767562 9.480203 9.959102 9.170657 10.148275 29 C 6.299401 8.779551 8.773730 8.418614 9.386710 30 C 4.984026 7.641545 7.564655 7.034948 8.002512 31 C 8.197106 10.736808 11.213672 10.596731 11.574218 32 H 7.352319 6.863083 5.486959 4.584113 3.633214 33 H 7.406523 7.253161 2.737288 4.923390 4.573322 34 H 3.017640 2.587246 4.482191 2.439954 2.839557 35 H 6.318161 2.661429 4.490231 6.026277 6.368983 36 H 3.733872 5.619292 3.029677 3.327213 4.060542 37 H 2.444696 6.689241 8.096390 5.282412 6.154277 38 H 4.431560 8.051867 9.369318 7.234316 8.165387 39 H 6.775511 9.896050 11.083051 9.497807 10.454976 40 H 7.123146 9.273079 8.914123 9.030785 9.980980 41 H 4.918500 7.250321 6.643330 6.581235 7.521417 42 H 5.267628 6.497663 2.224021 3.351870 3.512604 43 H 4.666437 6.967233 3.798653 2.601371 2.690572 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630655 6.149585 0.000000 10 N 15.699056 14.237252 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831072 15.431972 12 C 1.321287 2.197956 1.339590 7.200973 14.602793 13 C 3.608953 2.433214 1.453653 4.892127 12.323468 14 C 4.483232 2.890401 2.442541 3.774919 11.368319 15 C 4.964861 3.796135 3.315163 3.604448 10.972111 16 C 5.587598 4.290222 4.232045 4.024880 11.129092 17 C 6.169094 5.236769 5.156559 4.838930 11.391518 18 C 6.433211 5.900228 5.522805 5.126429 11.274749 19 C 5.689329 5.400406 4.755116 5.072882 11.463728 20 C 4.802997 4.316380 3.554089 4.522565 11.463549 21 C 5.793170 4.353398 3.768893 2.409281 9.945549 22 C 7.090784 5.402238 5.044703 1.299100 8.870261 23 C 9.187286 7.247346 7.169100 2.303191 7.766230 24 C 9.310193 7.570329 7.251755 1.377650 6.860313 25 C 10.641279 8.983533 8.579149 2.458612 5.385868 26 C 11.817437 10.044894 9.751993 3.743086 4.826393 27 C 13.052380 11.344930 10.983777 4.878459 3.505831 28 C 13.233064 11.694413 11.182794 5.072181 2.591208 29 C 12.202731 10.805766 10.184526 4.219928 3.506298 30 C 10.875601 9.433809 8.845838 2.835775 4.827477 31 C 14.592100 13.098994 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196466 33 H 2.149166 3.226977 2.128962 7.345830 14.520991 34 H 5.902443 4.280983 4.497674 4.102288 11.204086 35 H 7.465487 6.981774 6.606094 5.585050 11.054753 36 H 6.046767 4.896586 4.044462 2.566629 9.704419 37 H 10.040467 8.017292 8.055455 3.346257 7.734448 38 H 11.857318 9.960624 9.809591 4.102905 5.626910 39 H 13.960284 12.182548 11.890603 5.843231 3.488282 40 H 12.521955 11.278985 10.552445 4.848529 3.489133 41 H 10.100833 8.806589 8.111363 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123277 43 H 4.151316 2.778065 2.083235 5.078777 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.612001 1.516216 0.000000 15 C 4.720766 4.144353 2.695854 1.567881 0.000000 16 C 5.116666 5.057517 3.898221 2.589666 1.478454 17 C 5.835219 5.739938 4.984266 3.819895 2.449583 18 C 6.398230 5.872339 5.301035 4.368240 2.816614 19 C 5.875115 4.962074 4.502877 3.884359 2.437480 20 C 4.942811 3.921980 3.175982 2.672388 1.468808 21 C 5.500437 4.800249 2.594263 1.467413 1.580338 22 C 6.623086 6.177085 3.871060 2.617146 2.687381 23 C 8.502895 8.397768 6.064528 4.789423 4.902340 24 C 8.808823 8.382871 6.024532 4.833312 4.740903 25 C 10.211247 9.655288 7.301249 6.185127 5.972860 26 C 11.292288 10.882483 8.499214 7.339271 7.181640 27 C 12.584962 12.072781 9.697105 8.585156 8.355217 28 C 12.903030 12.175750 9.859110 8.844178 8.507819 29 C 11.977703 11.100391 8.854985 7.920841 7.522763 30 C 10.613766 9.797343 7.528363 6.552865 6.197590 31 C 14.299505 13.511069 11.215553 10.236613 9.863226 32 H 1.080588 3.137168 4.464567 4.892169 5.500696 33 H 3.150937 1.079889 2.879962 4.054624 4.431536 34 H 5.195548 5.483796 4.174837 2.766743 2.218539 35 H 7.454279 6.919495 6.345261 5.377745 3.813565 36 H 5.973416 4.902872 2.750880 2.174989 2.208852 37 H 9.268137 9.315259 7.001985 5.728584 5.882036 38 H 11.217629 11.003704 8.618408 7.404169 7.350346 39 H 13.432662 13.014008 10.621122 9.482157 9.287502 40 H 12.408054 11.373876 9.223657 8.393301 7.924332 41 H 9.942571 8.981518 6.797491 5.919173 5.502491 42 H 4.148686 2.668285 1.085139 2.174759 2.907588 43 H 3.892959 3.180763 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742877 4.083288 3.661882 2.647709 22 C 3.118573 4.179296 4.711206 4.633623 3.880058 23 C 4.785098 5.670351 6.419429 6.697096 6.157760 24 C 4.862156 5.630117 6.080260 6.236492 5.774567 25 C 6.107466 6.701660 6.966228 7.141149 6.828471 26 C 7.155333 7.721650 8.096182 8.395760 8.118487 27 C 8.360318 8.825363 9.067360 9.361536 9.174823 28 C 8.658333 9.038436 9.058522 9.245134 9.130742 29 C 7.822626 8.191330 8.069984 8.127837 8.011501 30 C 6.521175 6.990926 6.966094 7.000388 6.782471 31 C 10.017824 10.326240 10.262995 10.451441 10.406329 32 H 5.664177 6.313806 7.002107 6.630687 5.798998 33 H 5.513612 6.103235 5.986562 4.899322 3.914164 34 H 1.081343 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397041 4.403363 3.725537 2.718676 37 H 5.620878 6.455956 7.292185 7.671037 7.171174 38 H 7.190523 7.817490 8.373543 8.754027 8.426583 39 H 9.207501 9.664780 9.977495 10.338950 10.161626 40 H 8.326622 8.617207 8.319198 8.282040 8.232129 41 H 5.995438 6.454545 6.286793 6.171584 5.937226 42 H 4.304574 5.236327 5.258078 4.251393 2.951240 43 H 4.680614 5.870454 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331666 7.342576 9.050861 9.478892 10.911782 33 H 5.010796 6.458567 8.787057 8.609351 9.786129 34 H 2.952530 3.073430 4.322280 4.697461 6.032251 35 H 4.929611 5.373495 6.847080 6.424869 7.131585 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475284 6.207030 7.351381 43 H 3.057993 4.073607 6.035687 6.087517 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776482 11.402044 33 H 11.074178 12.194529 12.175164 11.023487 9.775744 34 H 6.937768 8.214750 8.683249 7.987216 6.667022 35 H 8.196985 9.055367 8.979340 8.022899 7.044996 36 H 6.270538 7.329575 7.304659 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631812 9.740137 9.747518 8.640742 7.374749 43 H 8.487247 9.693069 9.916925 8.980144 7.666319 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461963 4.166375 0.000000 34 H 10.073560 5.610198 6.085556 0.000000 35 H 10.098160 8.024389 6.979236 4.187780 0.000000 36 H 8.618727 6.901071 4.882464 3.961573 5.184215 37 H 6.628427 9.736954 9.759682 5.032444 7.664676 38 H 4.579120 11.772933 11.295732 6.813336 8.525114 39 H 2.673591 14.052628 13.176778 8.982328 9.940486 40 H 2.673766 13.255369 11.196558 8.610423 8.216596 41 H 4.593569 10.783060 8.885539 6.287893 6.415531 42 H 11.050042 5.198643 2.576484 4.789560 6.248632 43 H 11.272341 4.796765 3.545946 4.768964 7.313759 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514099 6.336645 4.950902 4.297927 0.000000 41 H 4.097650 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882136 10.717040 8.887273 43 H 3.194334 6.906354 8.550966 10.577590 9.394398 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010081 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201967 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982367012 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000021 -0.000018 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3297 2645. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3307 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000987 0.000000154 -0.000000529 2 9 0.000000563 0.000001915 -0.000000532 3 9 0.000001286 -0.000000100 0.000000755 4 8 -0.000000497 -0.000000039 -0.000000207 5 1 -0.000000365 0.000000099 -0.000000190 6 7 0.000000815 -0.000000162 0.000000547 7 7 0.000000110 -0.000000156 0.000000092 8 7 0.000000442 -0.000000394 0.000000454 9 7 -0.000000223 -0.000000203 -0.000000013 10 7 -0.000000642 -0.000000525 0.000000012 11 6 0.000000374 0.000000099 0.000000034 12 6 0.000000879 -0.000000439 0.000000533 13 6 0.000000311 -0.000000675 0.000000313 14 6 0.000000185 -0.000000198 0.000000099 15 6 0.000000249 0.000000386 0.000000022 16 6 0.000000471 0.000000851 -0.000000091 17 6 0.000000804 0.000001318 -0.000000098 18 6 0.000001259 0.000001167 0.000000077 19 6 0.000001782 0.000000843 0.000000389 20 6 0.000001077 0.000000225 0.000000393 21 6 0.000000065 -0.000000250 0.000000187 22 6 -0.000000385 -0.000000203 -0.000000122 23 6 -0.000001206 0.000000043 -0.000000572 24 6 -0.000000731 -0.000000143 -0.000000290 25 6 -0.000000728 -0.000000222 -0.000000246 26 6 -0.000001179 -0.000000127 -0.000000502 27 6 -0.000001163 -0.000000325 -0.000000501 28 6 -0.000000648 -0.000000399 -0.000000199 29 6 -0.000000189 -0.000000468 0.000000011 30 6 -0.000000242 -0.000000382 0.000000030 31 6 -0.000000702 -0.000000476 -0.000000076 32 1 0.000000175 0.000000304 -0.000000025 33 1 0.000001241 -0.000000675 0.000000846 34 1 -0.000000111 0.000001017 -0.000000405 35 1 0.000001457 0.000001629 0.000000021 36 1 0.000000370 -0.000000552 0.000000383 37 1 -0.000001559 0.000000181 -0.000000805 38 1 -0.000001532 0.000000039 -0.000000734 39 1 -0.000001503 -0.000000128 -0.000000640 40 1 0.000000145 -0.000000632 0.000000337 41 1 0.000000091 -0.000000496 0.000000249 42 1 0.000000604 -0.000000867 0.000000632 43 1 -0.000000162 -0.000001036 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000054 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= -1.50D-11 DEPred=-7.60D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-6.59994459D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17082 0.82918 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 -0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 -0.00000 0.00000 -0.00000 0.00000 2.03453 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81323 0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 0.00000 -0.00000 -0.87105 D21 -3.02767 0.00000 -0.00001 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00001 0.00000 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00001 0.00000 -0.00000 2.25190 D24 0.09528 -0.00000 -0.00001 0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00001 0.00001 -0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00001 -0.00000 0.00000 -1.35013 D32 -2.65867 0.00000 0.00001 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00001 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00001 -0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00001 -0.00000 0.00000 2.85956 D38 1.55101 0.00000 0.00001 -0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00001 0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00001 0.00000 -2.85305 D48 0.30298 0.00000 0.00001 -0.00001 0.00000 0.30298 D49 -0.25773 0.00000 0.00001 -0.00001 0.00000 -0.25773 D50 2.89830 0.00000 0.00001 -0.00000 0.00000 2.89831 D51 2.32126 0.00000 0.00001 -0.00001 0.00000 2.32127 D52 -0.80589 0.00000 0.00001 -0.00001 0.00000 -0.80589 D53 0.03130 -0.00000 -0.00002 0.00001 -0.00001 0.03129 D54 3.04263 -0.00000 -0.00001 0.00001 -0.00000 3.04262 D55 -2.52023 -0.00000 -0.00001 0.00001 -0.00000 -2.52023 D56 0.49110 -0.00000 -0.00001 0.00001 -0.00000 0.49110 D57 1.19206 -0.00000 -0.00002 0.00001 -0.00001 1.19206 D58 -2.07979 -0.00000 -0.00002 0.00001 -0.00000 -2.07979 D59 -0.21469 0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20396 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46909 -0.00000 -0.00001 0.00000 -0.00000 0.46908 D69 0.48439 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00001 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00001 -0.00000 0.00000 2.69569 D73 2.76663 0.00000 0.00001 -0.00001 0.00000 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00001 0.00000 -0.00000 -0.09140 D76 3.02311 -0.00000 -0.00001 0.00000 -0.00000 3.02311 D77 1.24751 0.00000 -0.00000 0.00000 -0.00000 1.24751 D78 -1.92116 -0.00000 -0.00001 0.00000 -0.00000 -1.92117 D79 -2.68797 0.00000 -0.00000 0.00000 -0.00000 -2.68797 D80 0.42654 -0.00000 -0.00001 0.00000 -0.00000 0.42654 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14154 0.00000 0.00002 0.00001 0.00003 -3.14152 D86 0.00004 0.00000 0.00002 0.00001 0.00003 0.00007 D87 -0.00063 0.00000 0.00002 0.00001 0.00003 -0.00060 D88 3.14095 0.00000 0.00002 0.00001 0.00003 3.14098 D89 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.825021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732455 5.276431 7.318766 2 9 0 -1.124404 7.878738 3.771794 3 9 0 3.833946 9.718394 3.960063 4 8 0 3.139068 5.677519 4.877576 5 1 0 3.376402 5.429722 3.957969 6 7 0 5.319155 7.406055 0.969658 7 7 0 4.495486 6.001703 2.519260 8 7 0 4.997229 7.112988 3.110240 9 7 0 2.016848 7.547581 8.471755 10 7 0 -0.447719 9.373968 15.437925 11 6 0 4.708872 6.227690 1.237354 12 6 0 5.478518 7.936193 2.169390 13 6 0 4.933971 7.260231 4.555032 14 6 0 3.530278 6.987447 5.059162 15 6 0 2.380742 8.044586 4.920329 16 6 0 1.044459 7.520409 4.566193 17 6 0 0.090685 8.348056 4.105468 18 6 0 0.283326 9.778611 4.194164 19 6 0 1.558817 10.217532 4.182727 20 6 0 2.589557 9.395966 4.384081 21 6 0 3.039336 7.615311 6.291259 22 6 0 2.290208 6.928041 7.363105 23 6 0 1.089567 5.482285 8.895305 24 6 0 1.332997 6.743723 9.357238 25 6 0 0.942552 7.293525 10.668598 26 6 0 0.246977 6.522281 11.606561 27 6 0 -0.112721 7.051923 12.832790 28 6 0 0.221294 8.374066 13.142936 29 6 0 0.915901 9.154787 12.215096 30 6 0 1.270472 8.614395 10.990971 31 6 0 -0.148963 8.927364 14.412672 32 1 0 4.414236 5.518374 0.477268 33 1 0 5.925176 8.892189 2.399015 34 1 0 0.837590 6.466785 4.694187 35 1 0 -0.579318 10.398819 4.431544 36 1 0 3.646346 8.420471 6.691200 37 1 0 0.579835 4.667488 9.386904 38 1 0 -0.019684 5.495949 11.383314 39 1 0 -0.651359 6.446367 13.552243 40 1 0 1.174604 10.179428 12.455753 41 1 0 1.808451 9.212769 10.266836 42 1 0 5.278495 8.256941 4.810765 43 1 0 5.595316 6.522897 5.016533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952157 5.291976 0.000000 4 O 2.845846 4.923953 4.201589 0.000000 5 H 3.744465 5.127338 4.313010 0.981533 0.000000 6 N 7.596768 7.042361 4.061438 4.797128 4.075560 7 N 5.585304 6.056011 4.040710 2.739821 1.910339 8 N 5.634127 6.204709 2.977174 2.938845 2.485781 9 N 2.562885 5.662752 5.326316 4.204121 5.167976 10 N 9.352203 11.781012 12.255309 11.749458 12.726758 11 C 6.837216 6.570879 4.512610 4.002273 3.132727 12 C 6.900970 6.794820 3.014526 4.231891 3.728311 13 C 4.671551 6.140026 2.758007 2.414682 2.476544 14 C 3.356420 4.910986 2.959443 1.379105 1.913847 15 C 3.719604 3.692247 2.415688 2.485939 2.958883 16 C 3.617379 2.337399 3.602744 2.807239 3.190434 17 C 4.738731 1.344633 3.988856 4.125598 4.397086 18 C 5.668574 2.402003 3.558839 5.043934 5.341886 19 C 5.854859 3.583085 2.339857 4.857132 5.126135 20 C 5.130065 4.058372 1.353607 3.791088 4.065930 21 C 2.869506 4.873789 3.238647 2.400726 3.214755 22 C 1.743808 5.045881 4.663678 2.908990 3.875529 23 C 1.714979 6.074127 7.059238 4.514501 5.441476 24 C 2.543202 6.206792 6.650783 4.946318 5.920660 25 C 3.989234 7.223621 7.697051 6.400945 7.377664 26 C 4.705738 8.068720 9.030527 7.372724 8.335943 27 C 6.079597 9.154713 10.070329 8.703364 9.673053 28 C 6.767562 9.480219 9.959097 9.170657 10.148275 29 C 6.299401 8.779550 8.773722 8.418614 9.386710 30 C 4.984027 7.641541 7.564647 7.034948 8.002512 31 C 8.197106 10.736824 11.213667 10.596731 11.574218 32 H 7.352318 6.863071 5.486963 4.584113 3.633213 33 H 7.406521 7.253149 2.737284 4.923389 4.573320 34 H 3.017638 2.587246 4.482192 2.439954 2.839557 35 H 6.318164 2.661428 4.490231 6.026277 6.368981 36 H 3.733873 5.619293 3.029670 3.327213 4.060542 37 H 2.444696 6.689246 8.096387 5.282412 6.154276 38 H 4.431560 8.051915 9.369320 7.234315 8.165386 39 H 6.775511 9.896093 11.083051 9.497806 10.454975 40 H 7.123146 9.273067 8.914113 9.030785 9.980980 41 H 4.918501 7.250300 6.643318 6.581236 7.521417 42 H 5.267628 6.497662 2.224019 3.351869 3.512604 43 H 4.666438 6.967231 3.798651 2.601370 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630655 6.149585 0.000000 10 N 15.699053 14.237252 13.664967 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892126 12.323466 14 C 4.483231 2.890401 2.442540 3.774919 11.368319 15 C 4.964856 3.796136 3.315163 3.604450 10.972113 16 C 5.587591 4.290221 4.232042 4.024884 11.129099 17 C 6.169082 5.236765 5.156554 4.838939 11.391531 18 C 6.433198 5.900223 5.522800 5.126439 11.274765 19 C 5.689319 5.400404 4.755113 5.072889 11.463738 20 C 4.802992 4.316380 3.554088 4.522566 11.463552 21 C 5.793168 4.353398 3.768893 2.409281 9.945549 22 C 7.090781 5.402239 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169099 2.303191 7.766230 24 C 9.310191 7.570329 7.251755 1.377650 6.860313 25 C 10.641276 8.983533 8.579148 2.458612 5.385868 26 C 11.817435 10.044893 9.751990 3.743086 4.826393 27 C 13.052378 11.344929 10.983774 4.878459 3.505831 28 C 13.233062 11.694413 11.182793 5.072181 2.591208 29 C 12.202729 10.805767 10.184527 4.219928 3.506298 30 C 10.875598 9.433810 8.845839 2.835775 4.827477 31 C 14.592098 13.098994 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196465 33 H 2.149166 3.226977 2.128962 7.345827 14.520987 34 H 5.902438 4.280983 4.497673 4.102291 11.204090 35 H 7.465473 6.981769 6.606089 5.585064 11.054776 36 H 6.046765 4.896586 4.044462 2.566628 9.704418 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960622 9.809586 4.102905 5.626911 39 H 13.960282 12.182547 11.890599 5.843231 3.488282 40 H 12.521952 11.278987 10.552447 4.848529 3.489133 41 H 10.100831 8.806591 8.111366 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123276 43 H 4.151317 2.778064 2.083235 5.078777 12.379511 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.611999 1.516216 0.000000 15 C 4.720764 4.144349 2.695855 1.567881 0.000000 16 C 5.116661 5.057511 3.898220 2.589665 1.478454 17 C 5.835211 5.739928 4.984265 3.819895 2.449583 18 C 6.398221 5.872328 5.301034 4.368240 2.816614 19 C 5.875109 4.962065 4.502877 3.884360 2.437481 20 C 4.942808 3.921975 3.175982 2.672388 1.468807 21 C 5.500436 4.800247 2.594264 1.467413 1.580338 22 C 6.623085 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902340 24 C 8.808822 8.382869 6.024531 4.833312 4.740905 25 C 10.211246 9.655286 7.301248 6.185126 5.972862 26 C 11.292287 10.882479 8.499208 7.339270 7.181647 27 C 12.584961 12.072778 9.697100 8.585155 8.355224 28 C 12.903029 12.175748 9.859109 8.844178 8.507821 29 C 11.977702 11.100389 8.854987 7.920841 7.522760 30 C 10.613765 9.797341 7.528366 6.552865 6.197586 31 C 14.299504 13.511066 11.215552 10.236613 9.863228 32 H 1.080588 3.137168 4.464567 4.892169 5.500695 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195545 5.483792 4.174836 2.766743 2.218538 35 H 7.454269 6.919483 6.345261 5.377746 3.813565 36 H 5.973415 4.902871 2.750881 2.174989 2.208852 37 H 9.268136 9.315258 7.001985 5.728584 5.882035 38 H 11.217629 11.003699 8.618400 7.404167 7.350358 39 H 13.432661 13.014004 10.621115 9.482155 9.287511 40 H 12.408053 11.373876 9.223662 8.393301 7.924326 41 H 9.942570 8.981518 6.797498 5.919174 5.502482 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892958 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742878 4.083290 3.661884 2.647708 22 C 3.118574 4.179300 4.711211 4.633626 3.880058 23 C 4.785101 5.670357 6.419436 6.697100 6.157760 24 C 4.862161 5.630126 6.080271 6.236499 5.774568 25 C 6.107472 6.701671 6.966242 7.141157 6.828473 26 C 7.155349 7.721676 8.096211 8.395780 8.118496 27 C 8.360333 8.825389 9.067388 9.361555 9.174831 28 C 8.658339 9.038449 9.058537 9.245143 9.130744 29 C 7.822623 8.191329 8.069984 8.127836 8.011498 30 C 6.521170 6.990922 6.966092 7.000385 6.782466 31 C 10.017830 10.326252 10.263011 10.451451 10.406331 32 H 5.664173 6.313797 7.002097 6.630681 5.798996 33 H 5.513605 6.103224 5.986549 4.899311 3.914157 34 H 1.081342 2.107994 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397042 4.403366 3.725539 2.718674 37 H 5.620879 6.455960 7.292190 7.671040 7.171173 38 H 7.190548 7.817528 8.373582 8.754055 8.426597 39 H 9.207522 9.664813 9.977531 10.338975 10.161637 40 H 8.326613 8.617197 8.319188 8.282031 8.232121 41 H 5.995423 6.454526 6.286774 6.171568 5.937213 42 H 4.304574 5.236328 5.258079 4.251395 2.951241 43 H 4.680613 5.870452 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331665 7.342575 9.050860 9.478892 10.911781 33 H 5.010793 6.458564 8.787054 8.609348 9.786126 34 H 2.952530 3.073431 4.322282 4.697464 6.032255 35 H 4.929616 5.373503 6.847090 6.424885 7.131604 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148527 6.475284 6.207029 7.351380 43 H 3.057994 4.073608 6.035687 6.087516 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247793 13.643859 12.776481 11.402042 33 H 11.074173 12.194524 12.175161 11.023485 9.775743 34 H 6.937782 8.214763 8.683254 7.987212 6.667016 35 H 8.197022 9.055405 8.979362 8.022903 7.044997 36 H 6.270535 7.329573 7.304658 6.205480 4.916342 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631806 9.740131 9.747516 8.640745 7.374753 43 H 8.487238 9.693060 9.916923 8.980149 7.666326 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073564 5.610195 6.085551 0.000000 35 H 10.098183 8.024377 6.979223 4.187780 0.000000 36 H 8.618726 6.901071 4.882461 3.961573 5.184220 37 H 6.628427 9.736953 9.759680 5.032444 7.664684 38 H 4.579120 11.772934 11.295726 6.813359 8.525164 39 H 2.673591 14.052629 13.176772 8.982346 9.940534 40 H 2.673766 13.255367 11.196557 8.610413 8.216588 41 H 4.593569 10.783057 8.885539 6.287879 6.415512 42 H 11.050040 5.198643 2.576484 4.789561 6.248635 43 H 11.272339 4.796764 3.545948 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514101 6.336645 4.950902 4.297927 0.000000 41 H 4.097654 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882127 10.717032 8.887279 43 H 3.194336 6.906354 8.550950 10.577577 9.394409 41 42 43 41 H 0.000000 42 H 6.536324 0.000000 43 H 7.010096 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982063304 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000023 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2551 1327. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000981 0.000000106 -0.000000512 2 9 0.000000695 0.000001939 -0.000000467 3 9 0.000001379 -0.000000101 0.000000686 4 8 -0.000000459 0.000000049 -0.000000192 5 1 -0.000000385 0.000000071 -0.000000215 6 7 0.000000851 -0.000000190 0.000000497 7 7 0.000000083 -0.000000112 0.000000061 8 7 0.000000418 -0.000000437 0.000000424 9 7 -0.000000290 -0.000000207 -0.000000001 10 7 -0.000000655 -0.000000528 0.000000002 11 6 0.000000362 0.000000075 0.000000088 12 6 0.000000904 -0.000000414 0.000000564 13 6 0.000000200 -0.000000675 0.000000397 14 6 0.000000124 -0.000000199 0.000000124 15 6 0.000000531 0.000000235 0.000000178 16 6 0.000000346 0.000000865 -0.000000195 17 6 0.000000654 0.000001523 -0.000000223 18 6 0.000001350 0.000001205 0.000000131 19 6 0.000001379 0.000000744 0.000000406 20 6 0.000001118 0.000000320 0.000000397 21 6 0.000000134 -0.000000260 0.000000057 22 6 -0.000000359 -0.000000154 -0.000000124 23 6 -0.000001185 0.000000050 -0.000000547 24 6 -0.000000732 -0.000000141 -0.000000299 25 6 -0.000000722 -0.000000234 -0.000000264 26 6 -0.000001198 -0.000000121 -0.000000500 27 6 -0.000001179 -0.000000248 -0.000000495 28 6 -0.000000662 -0.000000381 -0.000000169 29 6 -0.000000196 -0.000000512 0.000000071 30 6 -0.000000221 -0.000000381 0.000000057 31 6 -0.000000666 -0.000000507 -0.000000159 32 1 0.000000185 0.000000308 -0.000000025 33 1 0.000001254 -0.000000659 0.000000848 34 1 -0.000000109 0.000000932 -0.000000406 35 1 0.000001566 0.000001548 0.000000060 36 1 0.000000365 -0.000000564 0.000000394 37 1 -0.000001563 0.000000175 -0.000000805 38 1 -0.000001568 0.000000046 -0.000000751 39 1 -0.000001540 -0.000000118 -0.000000666 40 1 0.000000176 -0.000000649 0.000000342 41 1 0.000000129 -0.000000506 0.000000262 42 1 0.000000610 -0.000000865 0.000000619 43 1 -0.000000141 -0.000001025 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001939 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000025 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 4.55D-13 DEPred=-1.83D-11 R=-2.49D-02 Trust test=-2.49D-02 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.14650811D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61842 0.38158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10822 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00000 0.01007 D20 -0.87105 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00001 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 2.25190 -0.00000 0.00000 -0.00001 -0.00001 2.25190 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97483 -0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 -0.00000 0.00001 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00001 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00001 0.00001 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00001 0.00001 -0.54405 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 -0.00000 0.00001 0.00001 2.85957 D38 1.55102 -0.00000 -0.00000 0.00001 0.00001 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67370 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 -0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 -0.00000 0.00001 0.00001 0.30299 D49 -0.25773 0.00000 -0.00000 0.00001 0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 0.00001 0.00001 2.89831 D51 2.32127 0.00000 -0.00000 0.00002 0.00001 2.32128 D52 -0.80589 0.00000 -0.00000 0.00001 0.00001 -0.80588 D53 0.03129 -0.00000 0.00000 -0.00002 -0.00002 0.03127 D54 3.04262 -0.00000 0.00000 -0.00002 -0.00001 3.04261 D55 -2.52023 -0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19206 -0.00000 0.00000 -0.00002 -0.00002 1.19204 D58 -2.07979 -0.00000 0.00000 -0.00002 -0.00002 -2.07981 D59 -0.21469 -0.00000 0.00000 -0.00001 -0.00001 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00001 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00001 -0.00001 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00001 -0.00001 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00001 0.00001 2.69570 D73 2.76663 -0.00000 -0.00000 0.00001 0.00001 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09140 -0.00000 0.00000 -0.00001 -0.00001 -0.09141 D76 3.02311 -0.00000 0.00000 -0.00001 -0.00001 3.02310 D77 1.24751 -0.00000 0.00000 -0.00001 -0.00000 1.24750 D78 -1.92117 -0.00000 0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68797 -0.00000 0.00000 -0.00001 -0.00001 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14152 -0.00000 -0.00001 -0.00000 -0.00001 -3.14153 D86 0.00007 -0.00000 -0.00001 -0.00001 -0.00002 0.00005 D87 -0.00060 -0.00000 -0.00001 -0.00001 -0.00002 -0.00062 D88 3.14098 -0.00000 -0.00001 -0.00001 -0.00002 3.14096 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14158 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.520385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732445 5.276436 7.318766 2 9 0 -1.124394 7.878717 3.771751 3 9 0 3.833948 9.718399 3.960084 4 8 0 3.139069 5.677521 4.877582 5 1 0 3.376407 5.429723 3.957976 6 7 0 5.319149 7.406065 0.969665 7 7 0 4.495491 6.001706 2.519268 8 7 0 4.997229 7.112993 3.110247 9 7 0 2.016841 7.547584 8.471757 10 7 0 -0.447693 9.373960 15.437942 11 6 0 4.708873 6.227696 1.237361 12 6 0 5.478511 7.936201 2.169398 13 6 0 4.933970 7.260235 4.555040 14 6 0 3.530277 6.987450 5.059167 15 6 0 2.380736 8.044586 4.920328 16 6 0 1.044459 7.520403 4.566182 17 6 0 0.090688 8.348043 4.105436 18 6 0 0.283323 9.778598 4.194122 19 6 0 1.558813 10.217527 4.182700 20 6 0 2.589552 9.395965 4.384077 21 6 0 3.039327 7.615315 6.291259 22 6 0 2.290199 6.928045 7.363106 23 6 0 1.089559 5.482289 8.895306 24 6 0 1.332991 6.743725 9.357241 25 6 0 0.942551 7.293527 10.668603 26 6 0 0.246962 6.522288 11.606559 27 6 0 -0.112729 7.051926 12.832791 28 6 0 0.221306 8.374063 13.142946 29 6 0 0.915926 9.154779 12.215112 30 6 0 1.270491 8.614389 10.990985 31 6 0 -0.148944 8.927358 14.412686 32 1 0 4.414238 5.518379 0.477275 33 1 0 5.925164 8.892200 2.399023 34 1 0 0.837591 6.466779 4.694185 35 1 0 -0.579329 10.398805 4.431479 36 1 0 3.646333 8.420478 6.691200 37 1 0 0.579829 4.667491 9.386906 38 1 0 -0.019715 5.495961 11.383304 39 1 0 -0.651378 6.446375 13.552239 40 1 0 1.174645 10.179414 12.455777 41 1 0 1.808480 9.212759 10.266854 42 1 0 5.278494 8.256944 4.810774 43 1 0 5.595313 6.522899 5.016541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245447 0.000000 3 F 5.952150 5.291980 0.000000 4 O 2.845847 4.923946 4.201589 0.000000 5 H 3.744465 5.127326 4.313014 0.981533 0.000000 6 N 7.596766 7.042324 4.061442 4.797126 4.075558 7 N 5.585305 6.055989 4.040718 2.739821 1.910339 8 N 5.634127 6.204691 2.977177 2.938845 2.485781 9 N 2.562885 5.662779 5.326303 4.204120 5.167976 10 N 9.352203 11.781073 12.255297 11.749456 12.726757 11 C 6.837215 6.570845 4.512618 4.002272 3.132726 12 C 6.900968 6.794792 3.014527 4.231889 3.728309 13 C 4.671553 6.140019 2.758004 2.414681 2.476542 14 C 3.356420 4.910984 2.959439 1.379104 1.913847 15 C 3.719603 3.692246 2.415686 2.485939 2.958884 16 C 3.617379 2.337399 3.602747 2.807236 3.190430 17 C 4.738736 1.344633 3.988859 4.125594 4.397077 18 C 5.668582 2.402002 3.558839 5.043931 5.341878 19 C 5.854865 3.583087 2.339856 4.857132 5.126132 20 C 5.130064 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873795 3.238635 2.400725 3.214755 22 C 1.743808 5.045895 4.663667 2.908989 3.875529 23 C 1.714979 6.074148 7.059228 4.514500 5.441476 24 C 2.543202 6.206822 6.650771 4.946317 5.920659 25 C 3.989234 7.223661 7.697038 6.400944 7.377664 26 C 4.705738 8.068751 9.030513 7.372724 8.335943 27 C 6.079597 9.154752 10.070315 8.703363 9.673052 28 C 6.767562 9.480273 9.959084 9.170655 10.148274 29 C 6.299400 8.779612 8.773711 8.418612 9.386709 30 C 4.984026 7.641598 7.564635 7.034946 8.002511 31 C 8.197106 10.736882 11.213654 10.596729 11.574217 32 H 7.352317 6.863033 5.486972 4.584112 3.633213 33 H 7.406519 7.253124 2.737280 4.923387 4.573319 34 H 3.017633 2.587245 4.482197 2.439952 2.839556 35 H 6.318179 2.661424 4.490231 6.026277 6.368974 36 H 3.733873 5.619300 3.029652 3.327213 4.060541 37 H 2.444696 6.689269 8.096379 5.282412 6.154277 38 H 4.431560 8.051931 9.369306 7.234315 8.165386 39 H 6.775511 9.896125 11.083038 9.497805 10.454975 40 H 7.123146 9.273138 8.914102 9.030783 9.980979 41 H 4.918500 7.250365 6.643308 6.581233 7.521416 42 H 5.267629 6.497662 2.224014 3.351869 3.512603 43 H 4.666440 6.967224 3.798647 2.601366 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630654 6.149583 0.000000 10 N 15.699048 14.237251 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831068 15.431968 12 C 1.321287 2.197956 1.339590 7.200966 14.602784 13 C 3.608953 2.433214 1.453653 4.892125 12.323460 14 C 4.483228 2.890402 2.442540 3.774918 11.368317 15 C 4.964848 3.796135 3.315161 3.604453 10.972121 16 C 5.587574 4.290213 4.232035 4.024895 11.129121 17 C 6.169050 5.236747 5.156539 4.838962 11.391577 18 C 6.433162 5.900205 5.522785 5.126468 11.274822 19 C 5.689292 5.400393 4.755102 5.072908 11.463775 20 C 4.802979 4.316377 3.554084 4.522570 11.463563 21 C 5.793163 4.353398 3.768892 2.409281 9.945548 22 C 7.090777 5.402239 5.044702 1.299100 8.870261 23 C 9.187280 7.247346 7.169099 2.303191 7.766230 24 C 9.310186 7.570329 7.251753 1.377650 6.860313 25 C 10.641272 8.983532 8.579146 2.458612 5.385868 26 C 11.817430 10.044893 9.751989 3.743086 4.826393 27 C 13.052374 11.344929 10.983772 4.878459 3.505831 28 C 13.233056 11.694412 11.182789 5.072181 2.591208 29 C 12.202723 10.805765 10.184522 4.219928 3.506299 30 C 10.875593 9.433808 8.845834 2.835775 4.827477 31 C 14.592092 13.098993 12.550702 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196464 33 H 2.149166 3.226977 2.128962 7.345821 14.520978 34 H 5.902429 4.280981 4.497671 4.102295 11.204105 35 H 7.465432 6.981750 6.606074 5.585106 11.054857 36 H 6.046760 4.896586 4.044461 2.566626 9.704414 37 H 10.040462 8.017293 8.055454 3.346257 7.734448 38 H 11.857312 9.960623 9.809587 4.102905 5.626911 39 H 13.960278 12.182547 11.890599 5.843231 3.488283 40 H 12.521946 11.278984 10.552441 4.848529 3.489133 41 H 10.100825 8.806588 8.111360 2.457356 5.644152 42 H 3.934434 3.309108 2.068702 4.954227 12.123268 43 H 4.151319 2.778061 2.083235 5.078776 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611996 1.516216 0.000000 15 C 4.720758 4.144343 2.695857 1.567883 0.000000 16 C 5.116647 5.057498 3.898218 2.589665 1.478453 17 C 5.835183 5.739904 4.984260 3.819893 2.449582 18 C 6.398190 5.872301 5.301031 4.368240 2.816614 19 C 5.875088 4.962043 4.502877 3.884362 2.437483 20 C 4.942800 3.921964 3.175982 2.672388 1.468807 21 C 5.500433 4.800243 2.594265 1.467412 1.580338 22 C 6.623082 6.177080 3.871060 2.617146 2.687383 23 C 8.502893 8.397763 6.064527 4.789423 4.902342 24 C 8.808820 8.382865 6.024530 4.833311 4.740907 25 C 10.211244 9.655281 7.301245 6.185125 5.972866 26 C 11.292285 10.882476 8.499208 7.339269 7.181649 27 C 12.584959 12.072773 9.697098 8.585154 8.355227 28 C 12.903027 12.175742 9.859104 8.844176 8.507828 29 C 11.977699 11.100382 8.854980 7.920839 7.522770 30 C 10.613762 9.797335 7.528359 6.552863 6.197596 31 C 14.299501 13.511060 11.215547 10.236611 9.863236 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079888 2.879963 4.054618 4.431524 34 H 5.195538 5.483785 4.174836 2.766743 2.218538 35 H 7.454235 6.919455 6.345262 5.377750 3.813568 36 H 5.973412 4.902866 2.750882 2.174988 2.208851 37 H 9.268135 9.315255 7.001985 5.728584 5.882037 38 H 11.217627 11.003697 8.618402 7.404167 7.350355 39 H 13.432659 13.014000 10.621114 9.482155 9.287512 40 H 12.408050 11.373867 9.223653 8.393299 7.924338 41 H 9.942567 8.981510 6.797489 5.919171 5.502495 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180768 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378305 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742884 4.083300 3.661892 2.647708 22 C 3.118579 4.179312 4.711228 4.633638 3.880059 23 C 4.785107 5.670374 6.419457 6.697114 6.157761 24 C 4.862172 5.630151 6.080301 6.236518 5.774572 25 C 6.107487 6.701703 6.966281 7.141183 6.828479 26 C 7.155358 7.721700 8.096241 8.395798 8.118498 27 C 8.360345 8.825418 9.067425 9.361578 9.174835 28 C 8.658359 9.038491 9.058588 9.245176 9.130753 29 C 7.822648 8.191378 8.070045 8.127876 8.011511 30 C 6.521195 6.990969 6.966149 7.000423 6.782478 31 C 10.017852 10.326297 10.263065 10.451486 10.406341 32 H 5.664158 6.313766 7.002063 6.630659 5.798988 33 H 5.513592 6.103201 5.986523 4.899288 3.914145 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403377 3.725547 2.718672 37 H 5.620886 6.455977 7.292211 7.671054 7.171175 38 H 7.190548 7.817539 8.373599 8.754064 8.426594 39 H 9.207530 9.664838 9.977562 10.338994 10.161639 40 H 8.326643 8.617254 8.319258 8.282079 8.232138 41 H 5.995453 6.454581 6.286840 6.171614 5.937231 42 H 4.304576 5.236328 5.258083 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331662 7.342572 9.050859 9.478890 10.911779 33 H 5.010788 6.458560 8.787051 8.609343 9.786120 34 H 2.952528 3.073431 4.322283 4.697469 6.032263 35 H 4.929631 5.373528 6.847121 6.424928 7.131661 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207027 7.351376 43 H 3.057997 4.073609 6.035686 6.087514 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247791 13.643857 12.776479 11.402040 33 H 11.074168 12.194518 12.175153 11.023476 9.775734 34 H 6.937784 8.214768 8.683266 7.987229 6.667032 35 H 8.197068 9.055460 8.979435 8.022988 7.045075 36 H 6.270535 7.329571 7.304655 6.205475 4.916337 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631804 9.740129 9.747510 8.640736 7.374745 43 H 8.487238 9.693058 9.916916 8.980138 7.666316 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073577 5.610187 6.085543 0.000000 35 H 10.098261 8.024338 6.979195 4.187780 0.000000 36 H 8.618723 6.901068 4.882457 3.961571 5.184239 37 H 6.628427 9.736952 9.759676 5.032446 7.664715 38 H 4.579120 11.772932 11.295723 6.813353 8.525193 39 H 2.673591 14.052627 13.176768 8.982348 9.940582 40 H 2.673766 13.255366 11.196547 8.610434 8.216685 41 H 4.593569 10.783056 8.885529 6.287899 6.415601 42 H 11.050033 5.198644 2.576485 4.789562 6.248642 43 H 11.272331 4.796763 3.545954 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243083 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514095 6.336645 4.950902 4.297927 0.000000 41 H 4.097647 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882128 10.717031 8.887268 43 H 3.194341 6.906353 8.550955 10.577578 9.394394 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010081 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979427431 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000005 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001029 0.000000047 -0.000000474 2 9 0.000000566 0.000001903 -0.000000438 3 9 0.000001216 -0.000000171 0.000000645 4 8 -0.000000409 -0.000000037 -0.000000254 5 1 -0.000000432 0.000000049 -0.000000202 6 7 0.000000942 -0.000000089 0.000000375 7 7 0.000000007 -0.000000057 0.000000073 8 7 0.000000405 -0.000000427 0.000000226 9 7 -0.000000258 -0.000000230 -0.000000029 10 7 -0.000000668 -0.000000572 -0.000000128 11 6 0.000000330 -0.000000029 0.000000292 12 6 0.000000910 -0.000000474 0.000000711 13 6 0.000000212 -0.000000663 0.000000409 14 6 -0.000000091 -0.000000183 0.000000072 15 6 0.000000657 0.000000313 0.000000102 16 6 0.000000286 0.000000954 -0.000000238 17 6 0.000000813 0.000001226 -0.000000212 18 6 0.000001357 0.000001436 0.000000110 19 6 0.000001498 0.000000655 0.000000439 20 6 0.000001217 0.000000397 0.000000366 21 6 0.000000132 -0.000000189 0.000000185 22 6 -0.000000299 -0.000000140 -0.000000090 23 6 -0.000001116 0.000000085 -0.000000612 24 6 -0.000000752 -0.000000158 -0.000000294 25 6 -0.000000703 -0.000000195 -0.000000257 26 6 -0.000001163 -0.000000129 -0.000000486 27 6 -0.000001105 0.000000034 -0.000000356 28 6 -0.000000747 -0.000000378 -0.000000050 29 6 -0.000000346 -0.000000561 0.000000261 30 6 -0.000000269 -0.000000430 0.000000059 31 6 -0.000000545 -0.000000601 -0.000000361 32 1 0.000000207 0.000000319 -0.000000045 33 1 0.000001245 -0.000000662 0.000000849 34 1 -0.000000090 0.000000925 -0.000000459 35 1 0.000001522 0.000001580 0.000000186 36 1 0.000000367 -0.000000550 0.000000413 37 1 -0.000001592 0.000000166 -0.000000812 38 1 -0.000001540 -0.000000002 -0.000000747 39 1 -0.000001488 -0.000000134 -0.000000695 40 1 0.000000129 -0.000000671 0.000000290 41 1 0.000000110 -0.000000471 0.000000217 42 1 0.000000599 -0.000000857 0.000000621 43 1 -0.000000087 -0.000001030 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000056 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -1.32D-11 DEPred=-5.52D-12 R= 2.39D+00 Trust test= 2.39D+00 RLast= 6.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-7.62423873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32907 0.67093 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 0.00000 0.00001 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00001 1.18540 D23 2.25190 0.00000 0.00001 0.00000 0.00001 2.25190 D24 0.09526 0.00000 0.00001 0.00000 0.00001 0.09527 D25 -1.97484 0.00000 0.00001 0.00000 0.00001 -1.97483 D26 -0.00787 0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00001 0.76449 D35 -0.54405 0.00000 -0.00000 -0.00000 -0.00001 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00001 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00001 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00001 -0.00000 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00001 -0.00000 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00001 -0.00000 -0.00001 -0.25773 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00001 2.89831 D51 2.32128 -0.00000 -0.00001 -0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00001 -0.00000 -0.00001 -0.80589 D53 0.03127 0.00000 0.00001 0.00000 0.00002 0.03129 D54 3.04261 0.00000 0.00001 0.00000 0.00001 3.04262 D55 -2.52025 0.00000 0.00001 0.00000 0.00001 -2.52023 D56 0.49109 0.00000 0.00001 0.00000 0.00001 0.49110 D57 1.19204 0.00000 0.00001 0.00001 0.00002 1.19206 D58 -2.07981 0.00000 0.00001 0.00000 0.00002 -2.07979 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00001 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00001 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00001 2.69569 D73 2.76664 0.00000 -0.00001 -0.00000 -0.00001 2.76663 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00001 0.00001 0.00001 -0.09140 D76 3.02310 0.00000 0.00001 0.00001 0.00001 3.02311 D77 1.24750 0.00000 0.00000 0.00000 0.00001 1.24751 D78 -1.92117 0.00000 0.00000 0.00000 0.00001 -1.92116 D79 -2.68798 0.00000 0.00000 0.00000 0.00001 -2.68797 D80 0.42653 0.00000 0.00000 0.00000 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14153 0.00000 0.00001 -0.00000 0.00001 -3.14152 D86 0.00005 0.00000 0.00001 -0.00000 0.00001 0.00006 D87 -0.00062 0.00000 0.00001 -0.00000 0.00001 -0.00061 D88 3.14096 0.00000 0.00001 -0.00000 0.00001 3.14097 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.317050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732460 5.276429 7.318768 2 9 0 -1.124404 7.878735 3.771795 3 9 0 3.833945 9.718394 3.960064 4 8 0 3.139070 5.677519 4.877576 5 1 0 3.376403 5.429722 3.957969 6 7 0 5.319153 7.406057 0.969657 7 7 0 4.495485 6.001705 2.519259 8 7 0 4.997228 7.112989 3.110239 9 7 0 2.016848 7.547580 8.471755 10 7 0 -0.447722 9.373970 15.437923 11 6 0 4.708870 6.227692 1.237353 12 6 0 5.478517 7.936194 2.169390 13 6 0 4.933971 7.260232 4.555032 14 6 0 3.530279 6.987447 5.059162 15 6 0 2.380742 8.044585 4.920330 16 6 0 1.044459 7.520408 4.566194 17 6 0 0.090684 8.348054 4.105469 18 6 0 0.283325 9.778609 4.194166 19 6 0 1.558816 10.217531 4.182728 20 6 0 2.589557 9.395965 4.384081 21 6 0 3.039337 7.615311 6.291259 22 6 0 2.290210 6.928040 7.363105 23 6 0 1.089572 5.482284 8.895307 24 6 0 1.332999 6.743722 9.357239 25 6 0 0.942552 7.293525 10.668598 26 6 0 0.246971 6.522284 11.606558 27 6 0 -0.112727 7.051925 12.832786 28 6 0 0.221293 8.374067 13.142935 29 6 0 0.915905 9.154786 12.215097 30 6 0 1.270478 8.614393 10.990973 31 6 0 -0.148965 8.927366 14.412670 32 1 0 4.414233 5.518376 0.477267 33 1 0 5.925176 8.892190 2.399015 34 1 0 0.837591 6.466783 4.694189 35 1 0 -0.579320 10.398816 4.431545 36 1 0 3.646347 8.420471 6.691200 37 1 0 0.579842 4.667485 9.386907 38 1 0 -0.019694 5.495953 11.383309 39 1 0 -0.651370 6.446372 13.552237 40 1 0 1.174613 10.179425 12.455757 41 1 0 1.808461 9.212765 10.266840 42 1 0 5.278496 8.256942 4.810764 43 1 0 5.595317 6.522897 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952158 5.291976 0.000000 4 O 2.845847 4.923953 4.201589 0.000000 5 H 3.744465 5.127337 4.313010 0.981533 0.000000 6 N 7.596769 7.042360 4.061438 4.797128 4.075560 7 N 5.585304 6.056008 4.040710 2.739820 1.910339 8 N 5.634127 6.204708 2.977174 2.938845 2.485781 9 N 2.562885 5.662751 5.326315 4.204121 5.167976 10 N 9.352203 11.781009 12.255307 11.749458 12.726758 11 C 6.837217 6.570877 4.512610 4.002273 3.132727 12 C 6.900970 6.794819 3.014527 4.231891 3.728311 13 C 4.671551 6.140026 2.758007 2.414682 2.476544 14 C 3.356420 4.910986 2.959443 1.379105 1.913847 15 C 3.719605 3.692247 2.415688 2.485939 2.958883 16 C 3.617381 2.337399 3.602745 2.807239 3.190434 17 C 4.738734 1.344633 3.988856 4.125598 4.397086 18 C 5.668576 2.402003 3.558839 5.043934 5.341886 19 C 5.854860 3.583085 2.339857 4.857132 5.126135 20 C 5.130066 4.058372 1.353607 3.791088 4.065930 21 C 2.869506 4.873790 3.238646 2.400725 3.214755 22 C 1.743808 5.045881 4.663677 2.908990 3.875529 23 C 1.714979 6.074128 7.059237 4.514501 5.441476 24 C 2.543202 6.206792 6.650782 4.946318 5.920660 25 C 3.989234 7.223619 7.697049 6.400946 7.377665 26 C 4.705739 8.068714 9.030525 7.372725 8.335944 27 C 6.079597 9.154707 10.070327 8.703364 9.673053 28 C 6.767562 9.480217 9.959095 9.170657 10.148275 29 C 6.299401 8.779551 8.773721 8.418614 9.386710 30 C 4.984026 7.641543 7.564646 7.034948 8.002512 31 C 8.197106 10.736822 11.213665 10.596731 11.574218 32 H 7.352319 6.863068 5.486963 4.584113 3.633213 33 H 7.406521 7.253150 2.737286 4.923389 4.573321 34 H 3.017640 2.587246 4.482192 2.439954 2.839557 35 H 6.318167 2.661427 4.490231 6.026277 6.368981 36 H 3.733872 5.619294 3.029670 3.327213 4.060542 37 H 2.444696 6.689249 8.096387 5.282412 6.154277 38 H 4.431560 8.051905 9.369317 7.234315 8.165387 39 H 6.775511 9.896084 11.083049 9.497806 10.454976 40 H 7.123146 9.273071 8.914112 9.030785 9.980980 41 H 4.918500 7.250307 6.643318 6.581235 7.521417 42 H 5.267628 6.497662 2.224019 3.351869 3.512604 43 H 4.666437 6.967231 3.798651 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630655 6.149585 0.000000 10 N 15.699053 14.237252 13.664967 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892126 12.323467 14 C 4.483231 2.890401 2.442540 3.774919 11.368318 15 C 4.964856 3.796135 3.315162 3.604449 10.972112 16 C 5.587591 4.290219 4.232042 4.024883 11.129096 17 C 6.169081 5.236762 5.156553 4.838938 11.391528 18 C 6.433197 5.900221 5.522799 5.126438 11.274762 19 C 5.689319 5.400402 4.755112 5.072887 11.463735 20 C 4.802991 4.316379 3.554087 4.522566 11.463549 21 C 5.793168 4.353398 3.768893 2.409281 9.945548 22 C 7.090782 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310191 7.570329 7.251755 1.377650 6.860313 25 C 10.641276 8.983532 8.579148 2.458612 5.385868 26 C 11.817435 10.044893 9.751991 3.743086 4.826393 27 C 13.052378 11.344930 10.983775 4.878459 3.505831 28 C 13.233061 11.694413 11.182793 5.072181 2.591208 29 C 12.202728 10.805766 10.184526 4.219928 3.506298 30 C 10.875598 9.433809 8.845839 2.835775 4.827477 31 C 14.592098 13.098994 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196464 33 H 2.149166 3.226977 2.128962 7.345827 14.520987 34 H 5.902438 4.280982 4.497673 4.102289 11.204088 35 H 7.465471 6.981767 6.606088 5.585063 11.054772 36 H 6.046765 4.896586 4.044462 2.566628 9.704418 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960623 9.809588 4.102905 5.626911 39 H 13.960282 12.182547 11.890601 5.843231 3.488282 40 H 12.521952 11.278986 10.552446 4.848529 3.489133 41 H 10.100830 8.806590 8.111365 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123276 43 H 4.151317 2.778064 2.083235 5.078778 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720763 4.144350 2.695855 1.567881 0.000000 16 C 5.116660 5.057512 3.898220 2.589665 1.478454 17 C 5.835209 5.739928 4.984264 3.819895 2.449583 18 C 6.398219 5.872328 5.301034 4.368240 2.816614 19 C 5.875107 4.962065 4.502877 3.884360 2.437481 20 C 4.942807 3.921975 3.175982 2.672388 1.468807 21 C 5.500436 4.800247 2.594264 1.467412 1.580338 22 C 6.623085 6.177084 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902341 24 C 8.808822 8.382869 6.024532 4.833312 4.740904 25 C 10.211246 9.655286 7.301249 6.185126 5.972861 26 C 11.292287 10.882480 8.499210 7.339270 7.181645 27 C 12.584961 12.072778 9.697102 8.585155 8.355222 28 C 12.903029 12.175748 9.859110 8.844178 8.507820 29 C 11.977702 11.100389 8.854987 7.920841 7.522760 30 C 10.613765 9.797341 7.528365 6.552865 6.197586 31 C 14.299503 13.511066 11.215553 10.236613 9.863227 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054622 4.431532 34 H 5.195544 5.483792 4.174836 2.766743 2.218539 35 H 7.454267 6.919483 6.345261 5.377746 3.813565 36 H 5.973415 4.902871 2.750881 2.174989 2.208852 37 H 9.268136 9.315258 7.001985 5.728584 5.882036 38 H 11.217629 11.003700 8.618402 7.404168 7.350355 39 H 13.432661 13.014005 10.621117 9.482156 9.287509 40 H 12.408052 11.373875 9.223661 8.393301 7.924326 41 H 9.942569 8.981518 6.797497 5.919173 5.502483 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639013 3.742879 4.083291 3.661884 2.647708 22 C 3.118574 4.179300 4.711211 4.633626 3.880058 23 C 4.785102 5.670358 6.419437 6.697101 6.157760 24 C 4.862160 5.630126 6.080270 6.236498 5.774568 25 C 6.107470 6.701670 6.966240 7.141156 6.828472 26 C 7.155345 7.721671 8.096205 8.395776 8.118493 27 C 8.360329 8.825384 9.067383 9.361551 9.174829 28 C 8.658338 9.038447 9.058535 9.245141 9.130743 29 C 7.822623 8.191330 8.069985 8.127836 8.011497 30 C 6.521171 6.990924 6.966094 7.000386 6.782466 31 C 10.017828 10.326250 10.263008 10.451448 10.406329 32 H 5.664171 6.313794 7.002094 6.630679 5.798995 33 H 5.513606 6.103225 5.986551 4.899312 3.914158 34 H 1.081343 2.107994 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397042 4.403366 3.725539 2.718674 37 H 5.620881 6.455962 7.292192 7.671041 7.171174 38 H 7.190542 7.817520 8.373574 8.754049 8.426593 39 H 9.207517 9.664806 9.977523 10.338969 10.161634 40 H 8.326615 8.617200 8.319191 8.282033 8.232121 41 H 5.995427 6.454532 6.286780 6.171572 5.937215 42 H 4.304574 5.236328 5.258079 4.251395 2.951242 43 H 4.680613 5.870452 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331665 7.342574 9.050860 9.478891 10.911781 33 H 5.010793 6.458565 8.787055 8.609349 9.786127 34 H 2.952530 3.073431 4.322282 4.697463 6.032254 35 H 4.929616 5.373503 6.847091 6.424884 7.131602 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207029 7.351380 43 H 3.057994 4.073608 6.035686 6.087517 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643858 12.776480 11.402041 33 H 11.074174 12.194525 12.175161 11.023485 9.775742 34 H 6.937778 8.214759 8.683252 7.987212 6.667017 35 H 8.197016 9.055398 8.979359 8.022904 7.044999 36 H 6.270536 7.329573 7.304658 6.205479 4.916341 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631807 9.740133 9.747517 8.640745 7.374752 43 H 8.487241 9.693064 9.916925 8.980149 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073562 5.610194 6.085552 0.000000 35 H 10.098179 8.024374 6.979224 4.187780 0.000000 36 H 8.618726 6.901070 4.882462 3.961573 5.184221 37 H 6.628427 9.736953 9.759680 5.032446 7.664686 38 H 4.579120 11.772934 11.295727 6.813353 8.525155 39 H 2.673591 14.052629 13.176774 8.982341 9.940525 40 H 2.673766 13.255366 11.196557 8.610414 8.216592 41 H 4.593569 10.783057 8.885538 6.287882 6.415519 42 H 11.050041 5.198643 2.576484 4.789561 6.248635 43 H 11.272341 4.796764 3.545948 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514101 6.336645 4.950902 4.297927 0.000000 41 H 4.097653 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882129 10.717034 8.887278 43 H 3.194336 6.906354 8.550954 10.577582 9.394408 41 42 43 41 H 0.000000 42 H 6.536322 0.000000 43 H 7.010093 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201967 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982414373 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000002 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2432 1680. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3194 959. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000983 0.000000141 -0.000000529 2 9 0.000000626 0.000001927 -0.000000484 3 9 0.000001401 -0.000000083 0.000000659 4 8 -0.000000482 -0.000000030 -0.000000169 5 1 -0.000000385 0.000000082 -0.000000240 6 7 0.000000847 -0.000000161 0.000000528 7 7 0.000000079 -0.000000151 0.000000083 8 7 0.000000420 -0.000000421 0.000000411 9 7 -0.000000250 -0.000000241 -0.000000065 10 7 -0.000000646 -0.000000539 -0.000000009 11 6 0.000000373 0.000000093 0.000000094 12 6 0.000000890 -0.000000422 0.000000527 13 6 0.000000305 -0.000000681 0.000000344 14 6 0.000000125 -0.000000205 0.000000125 15 6 0.000000342 0.000000254 0.000000105 16 6 0.000000382 0.000000875 -0.000000172 17 6 0.000000771 0.000001386 -0.000000157 18 6 0.000001257 0.000001168 0.000000111 19 6 0.000001541 0.000000895 0.000000363 20 6 0.000001105 0.000000234 0.000000472 21 6 0.000000074 -0.000000247 0.000000176 22 6 -0.000000346 -0.000000150 -0.000000103 23 6 -0.000001192 0.000000036 -0.000000564 24 6 -0.000000720 -0.000000116 -0.000000293 25 6 -0.000000729 -0.000000228 -0.000000246 26 6 -0.000001204 -0.000000117 -0.000000497 27 6 -0.000001171 -0.000000246 -0.000000496 28 6 -0.000000669 -0.000000384 -0.000000153 29 6 -0.000000194 -0.000000509 0.000000069 30 6 -0.000000224 -0.000000380 0.000000062 31 6 -0.000000664 -0.000000505 -0.000000167 32 1 0.000000191 0.000000303 -0.000000025 33 1 0.000001247 -0.000000666 0.000000848 34 1 -0.000000093 0.000000995 -0.000000411 35 1 0.000001521 0.000001589 0.000000053 36 1 0.000000378 -0.000000554 0.000000385 37 1 -0.000001574 0.000000168 -0.000000801 38 1 -0.000001565 0.000000042 -0.000000749 39 1 -0.000001529 -0.000000122 -0.000000665 40 1 0.000000170 -0.000000650 0.000000338 41 1 0.000000118 -0.000000501 0.000000258 42 1 0.000000606 -0.000000857 0.000000631 43 1 -0.000000147 -0.000001023 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001927 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 0.000000086 RMS 0.000000024 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -2.36D-11 DEPred=-2.32D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-1.33277566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76223 0.23777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00000 -0.00000 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00000 0.00001 0.30299 D49 -0.25773 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00001 2.32127 D52 -0.80589 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03129 -0.00000 -0.00000 -0.00000 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00001 3.04262 D55 -2.52023 -0.00000 -0.00000 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19206 -0.00000 -0.00000 -0.00000 -0.00001 1.19205 D58 -2.07979 -0.00000 -0.00000 -0.00000 -0.00001 -2.07980 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00000 -0.00000 -0.00001 -0.09141 D76 3.02311 -0.00000 -0.00000 -0.00000 -0.00001 3.02310 D77 1.24751 -0.00000 -0.00000 -0.00000 -0.00000 1.24751 D78 -1.92116 -0.00000 -0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68797 -0.00000 -0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 -0.00000 -0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D85 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D86 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00006 D87 -0.00061 -0.00000 -0.00000 0.00000 0.00000 -0.00061 D88 3.14097 -0.00000 -0.00000 0.00000 0.00000 3.14097 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00018 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.103379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732451 5.276433 7.318767 2 9 0 -1.124399 7.878729 3.771774 3 9 0 3.833948 9.718396 3.960074 4 8 0 3.139069 5.677520 4.877579 5 1 0 3.376404 5.429722 3.957972 6 7 0 5.319151 7.406061 0.969661 7 7 0 4.495488 6.001704 2.519263 8 7 0 4.997229 7.112990 3.110243 9 7 0 2.016845 7.547582 8.471756 10 7 0 -0.447708 9.373965 15.437932 11 6 0 4.708871 6.227693 1.237357 12 6 0 5.478514 7.936197 2.169394 13 6 0 4.933971 7.260233 4.555036 14 6 0 3.530278 6.987448 5.059165 15 6 0 2.380739 8.044586 4.920329 16 6 0 1.044459 7.520406 4.566189 17 6 0 0.090687 8.348050 4.105454 18 6 0 0.283325 9.778605 4.194145 19 6 0 1.558816 10.217530 4.182715 20 6 0 2.589556 9.395965 4.384080 21 6 0 3.039332 7.615313 6.291259 22 6 0 2.290205 6.928042 7.363105 23 6 0 1.089564 5.482287 8.895305 24 6 0 1.332995 6.743724 9.357240 25 6 0 0.942552 7.293526 10.668600 26 6 0 0.246970 6.522284 11.606560 27 6 0 -0.112725 7.051924 12.832790 28 6 0 0.221299 8.374065 13.142940 29 6 0 0.915912 9.154784 12.215103 30 6 0 1.270480 8.614392 10.990977 31 6 0 -0.148955 8.927362 14.412678 32 1 0 4.414235 5.518377 0.477271 33 1 0 5.925169 8.892194 2.399019 34 1 0 0.837591 6.466782 4.694187 35 1 0 -0.579322 10.398812 4.431513 36 1 0 3.646341 8.420474 6.691200 37 1 0 0.579833 4.667489 9.386905 38 1 0 -0.019697 5.495954 11.383310 39 1 0 -0.651367 6.446371 13.552241 40 1 0 1.174622 10.179422 12.455764 41 1 0 1.808464 9.212765 10.266844 42 1 0 5.278496 8.256942 4.810769 43 1 0 5.595315 6.522897 5.016536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127332 4.313012 0.981533 0.000000 6 N 7.596767 7.042342 4.061440 4.797127 4.075559 7 N 5.585304 6.056000 4.040714 2.739821 1.910339 8 N 5.634127 6.204700 2.977176 2.938845 2.485781 9 N 2.562885 5.662765 5.326309 4.204121 5.167976 10 N 9.352203 11.781039 12.255302 11.749457 12.726758 11 C 6.837216 6.570862 4.512614 4.002273 3.132727 12 C 6.900969 6.794806 3.014526 4.231890 3.728310 13 C 4.671552 6.140023 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617379 2.337399 3.602746 2.807238 3.190432 17 C 4.738734 1.344633 3.988858 4.125596 4.397082 18 C 5.668578 2.402002 3.558839 5.043932 5.341882 19 C 5.854862 3.583086 2.339856 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045888 4.663672 2.908989 3.875529 23 C 1.714979 6.074137 7.059233 4.514501 5.441476 24 C 2.543202 6.206806 6.650777 4.946317 5.920659 25 C 3.989234 7.223639 7.697044 6.400945 7.377664 26 C 4.705738 8.068734 9.030520 7.372724 8.335943 27 C 6.079597 9.154731 10.070321 8.703364 9.673053 28 C 6.767562 9.480243 9.959090 9.170656 10.148274 29 C 6.299401 8.779578 8.773716 8.418613 9.386709 30 C 4.984026 7.641567 7.564640 7.034947 8.002512 31 C 8.197106 10.736850 11.213660 10.596730 11.574217 32 H 7.352317 6.863052 5.486968 4.584113 3.633213 33 H 7.406520 7.253136 2.737282 4.923388 4.573320 34 H 3.017636 2.587245 4.482194 2.439953 2.839556 35 H 6.318172 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619296 3.029661 3.327213 4.060541 37 H 2.444696 6.689257 8.096383 5.282412 6.154277 38 H 4.431560 8.051922 9.369313 7.234315 8.165386 39 H 6.775511 9.896108 11.083044 9.497805 10.454975 40 H 7.123146 9.273099 8.914106 9.030784 9.980979 41 H 4.918500 7.250329 6.643312 6.581235 7.521417 42 H 5.267629 6.497662 2.224016 3.351869 3.512603 43 H 4.666439 6.967228 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149584 0.000000 10 N 15.699050 14.237252 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892125 12.323464 14 C 4.483229 2.890401 2.442540 3.774918 11.368318 15 C 4.964852 3.796135 3.315162 3.604451 10.972116 16 C 5.587582 4.290217 4.232039 4.024889 11.129108 17 C 6.169066 5.236756 5.156546 4.838950 11.391551 18 C 6.433180 5.900214 5.522792 5.126453 11.274791 19 C 5.689305 5.400398 4.755107 5.072898 11.463754 20 C 4.802985 4.316379 3.554086 4.522568 11.463556 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169099 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044893 9.751990 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233059 11.694413 11.182791 5.072181 2.591208 29 C 12.202726 10.805766 10.184525 4.219928 3.506298 30 C 10.875596 9.433809 8.845837 2.835775 4.827477 31 C 14.592095 13.098993 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902433 4.280982 4.497672 4.102292 11.204096 35 H 7.465452 6.981759 6.606081 5.585084 11.054813 36 H 6.046763 4.896586 4.044461 2.566627 9.704417 37 H 10.040463 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960623 9.809587 4.102905 5.626910 39 H 13.960280 12.182547 11.890599 5.843231 3.488282 40 H 12.521949 11.278986 10.552444 4.848529 3.489133 41 H 10.100828 8.806590 8.111363 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123273 43 H 4.151318 2.778062 2.083235 5.078777 12.379508 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116654 5.057504 3.898219 2.589665 1.478453 17 C 5.835196 5.739916 4.984262 3.819894 2.449582 18 C 6.398205 5.872314 5.301033 4.368240 2.816614 19 C 5.875098 4.962054 4.502877 3.884361 2.437482 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740906 25 C 10.211245 9.655283 7.301247 6.185126 5.972863 26 C 11.292286 10.882478 8.499208 7.339269 7.181648 27 C 12.584960 12.072776 9.697100 8.585154 8.355225 28 C 12.903028 12.175745 9.859107 8.844177 8.507824 29 C 11.977701 11.100386 8.854985 7.920840 7.522764 30 C 10.613764 9.797338 7.528363 6.552864 6.197590 31 C 14.299502 13.511063 11.215550 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195542 5.483788 4.174836 2.766743 2.218538 35 H 7.454251 6.919468 6.345262 5.377748 3.813567 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001985 5.728584 5.882036 38 H 11.217628 11.003698 8.618401 7.404167 7.350357 39 H 13.432660 13.014002 10.621115 9.482155 9.287511 40 H 12.408051 11.373872 9.223658 8.393300 7.924331 41 H 9.942568 8.981514 6.797495 5.919173 5.502487 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711219 4.633632 3.880058 23 C 4.785104 5.670365 6.419446 6.697107 6.157760 24 C 4.862166 5.630137 6.080285 6.236508 5.774569 25 C 6.107478 6.701686 6.966260 7.141169 6.828475 26 C 7.155353 7.721687 8.096225 8.395789 8.118496 27 C 8.360338 8.825402 9.067405 9.361566 9.174833 28 C 8.658348 9.038468 9.058561 9.245158 9.130748 29 C 7.822634 8.191351 8.070012 8.127854 8.011503 30 C 6.521181 6.990943 6.966118 7.000402 6.782471 31 C 10.017839 10.326272 10.263036 10.451467 10.406335 32 H 5.664165 6.313781 7.002080 6.630670 5.798992 33 H 5.513598 6.103212 5.986536 4.899299 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725543 2.718673 37 H 5.620882 6.455968 7.292200 7.671047 7.171174 38 H 7.190548 7.817533 8.373591 8.754059 8.426596 39 H 9.207525 9.664824 9.977545 10.338984 10.161637 40 H 8.326626 8.617222 8.319219 8.282052 8.232127 41 H 5.995436 6.454551 6.286804 6.171589 5.937220 42 H 4.304575 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050859 9.478891 10.911780 33 H 5.010790 6.458562 8.787052 8.609346 9.786123 34 H 2.952529 3.073430 4.322282 4.697465 6.032258 35 H 4.929624 5.373515 6.847105 6.424905 7.131631 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351378 43 H 3.057996 4.073608 6.035687 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643858 12.776480 11.402041 33 H 11.074170 12.194521 12.175157 11.023481 9.775738 34 H 6.937782 8.214764 8.683258 7.987219 6.667023 35 H 8.197044 9.055431 8.979396 8.022942 7.045033 36 H 6.270535 7.329572 7.304657 6.205478 4.916340 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740130 9.747514 8.640742 7.374749 43 H 8.487238 9.693060 9.916921 8.980145 7.666322 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073569 5.610191 6.085547 0.000000 35 H 10.098219 8.024357 6.979208 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184230 37 H 6.628427 9.736952 9.759678 5.032445 7.664699 38 H 4.579120 11.772933 11.295724 6.813356 8.525179 39 H 2.673591 14.052628 13.176770 8.982346 9.940557 40 H 2.673766 13.255366 11.196552 8.610421 8.216632 41 H 4.593569 10.783056 8.885534 6.287887 6.415553 42 H 11.050037 5.198644 2.576485 4.789561 6.248638 43 H 11.272336 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243083 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514099 6.336645 4.950902 4.297927 0.000000 41 H 4.097651 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882128 10.717032 8.887275 43 H 3.194339 6.906354 8.550952 10.577578 9.394403 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010091 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981281623 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000004 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1020. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1978. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2609 604. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000949 0.000000124 -0.000000504 2 9 0.000000541 0.000001923 -0.000000466 3 9 0.000001408 -0.000000089 0.000000590 4 8 -0.000000444 -0.000000068 -0.000000218 5 1 -0.000000403 0.000000076 -0.000000211 6 7 0.000000902 -0.000000170 0.000000501 7 7 -0.000000022 -0.000000121 0.000000068 8 7 0.000000415 -0.000000399 0.000000386 9 7 -0.000000267 -0.000000265 -0.000000150 10 7 -0.000000669 -0.000000557 -0.000000111 11 6 0.000000374 0.000000084 0.000000135 12 6 0.000000929 -0.000000465 0.000000541 13 6 0.000000288 -0.000000686 0.000000376 14 6 0.000000005 -0.000000142 0.000000070 15 6 0.000000438 0.000000158 0.000000128 16 6 0.000000323 0.000000961 -0.000000260 17 6 0.000000939 0.000001217 -0.000000126 18 6 0.000001243 0.000001353 0.000000153 19 6 0.000001478 0.000000817 0.000000413 20 6 0.000001117 0.000000270 0.000000416 21 6 0.000000047 -0.000000222 0.000000237 22 6 -0.000000323 -0.000000108 -0.000000090 23 6 -0.000001152 0.000000026 -0.000000572 24 6 -0.000000744 -0.000000090 -0.000000256 25 6 -0.000000714 -0.000000213 -0.000000235 26 6 -0.000001171 -0.000000124 -0.000000507 27 6 -0.000001170 -0.000000199 -0.000000468 28 6 -0.000000693 -0.000000394 -0.000000164 29 6 -0.000000221 -0.000000492 0.000000091 30 6 -0.000000237 -0.000000425 0.000000052 31 6 -0.000000644 -0.000000488 -0.000000083 32 1 0.000000185 0.000000315 -0.000000027 33 1 0.000001256 -0.000000670 0.000000858 34 1 -0.000000083 0.000001012 -0.000000449 35 1 0.000001544 0.000001574 0.000000153 36 1 0.000000380 -0.000000563 0.000000387 37 1 -0.000001582 0.000000152 -0.000000792 38 1 -0.000001555 0.000000031 -0.000000745 39 1 -0.000001528 -0.000000122 -0.000000669 40 1 0.000000150 -0.000000653 0.000000328 41 1 0.000000123 -0.000000493 0.000000249 42 1 0.000000605 -0.000000845 0.000000628 43 1 -0.000000122 -0.000001028 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000044 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= 3.32D-11 DEPred=-4.10D-12 R=-8.09D+00 Trust test=-8.09D+00 RLast= 3.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.81885687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178883D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004159 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00001 -0.00001 2.96286 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00001 -0.00001 2.08076 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06164 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 0.00000 0.00001 0.00001 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18541 D23 2.25190 0.00000 0.00000 0.00002 0.00002 2.25192 D24 0.09527 0.00000 0.00000 0.00002 0.00002 0.09529 D25 -1.97484 0.00000 0.00000 0.00002 0.00002 -1.97482 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00001 -0.00001 -1.35013 D32 -2.65867 -0.00000 0.00000 -0.00001 -0.00001 -2.65868 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00001 -0.00001 0.76448 D35 -0.54406 0.00000 0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 0.00000 0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 0.00000 0.00000 -0.00001 -0.00001 1.55101 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00001 0.00001 2.45042 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00001 -0.00001 0.10045 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00002 -0.00002 -2.85307 D48 0.30299 -0.00000 0.00000 -0.00002 -0.00002 0.30297 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25774 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32127 -0.00000 0.00000 -0.00002 -0.00002 2.32125 D52 -0.80588 -0.00000 0.00000 -0.00002 -0.00002 -0.80590 D53 0.03128 0.00000 0.00000 0.00003 0.00003 0.03131 D54 3.04262 0.00000 0.00000 0.00002 0.00002 3.04264 D55 -2.52024 0.00000 0.00000 0.00002 0.00002 -2.52022 D56 0.49109 0.00000 0.00000 0.00002 0.00002 0.49111 D57 1.19205 0.00000 0.00000 0.00003 0.00003 1.19208 D58 -2.07980 0.00000 0.00000 0.00003 0.00003 -2.07977 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00001 0.00001 0.46909 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48439 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25719 D72 2.69569 -0.00000 0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 0.00000 0.00000 -0.00001 -0.00001 -0.24019 D75 -0.09141 0.00000 0.00000 0.00003 0.00003 -0.09138 D76 3.02310 0.00000 0.00000 0.00003 0.00003 3.02313 D77 1.24751 0.00000 0.00000 0.00003 0.00003 1.24753 D78 -1.92117 0.00000 0.00000 0.00003 0.00003 -1.92114 D79 -2.68798 0.00000 0.00000 0.00003 0.00003 -2.68795 D80 0.42653 0.00000 0.00000 0.00003 0.00003 0.42656 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.14003 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14152 -0.00000 0.00000 0.00001 0.00001 -3.14151 D86 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D87 -0.00061 0.00000 0.00000 0.00001 0.00001 -0.00060 D88 3.14097 0.00000 0.00000 0.00001 0.00001 3.14099 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00018 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.386466D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732502 5.276412 7.318778 2 9 0 -1.124416 7.878767 3.771876 3 9 0 3.833947 9.718385 3.960041 4 8 0 3.139071 5.677513 4.877566 5 1 0 3.376394 5.429721 3.957956 6 7 0 5.319149 7.406050 0.969639 7 7 0 4.495463 6.001706 2.519240 8 7 0 4.997223 7.112983 3.110221 9 7 0 2.016864 7.547573 8.471753 10 7 0 -0.447788 9.373993 15.437884 11 6 0 4.708849 6.227693 1.237334 12 6 0 5.478522 7.936182 2.169372 13 6 0 4.933976 7.260222 4.555014 14 6 0 3.530287 6.987439 5.059155 15 6 0 2.380756 8.044583 4.920339 16 6 0 1.044463 7.520416 4.566222 17 6 0 0.090683 8.348074 4.105529 18 6 0 0.283334 9.778627 4.194239 19 6 0 1.558828 10.217539 4.182774 20 6 0 2.589569 9.395965 4.384093 21 6 0 3.039361 7.615300 6.291260 22 6 0 2.290236 6.928028 7.363108 23 6 0 1.089606 5.482270 8.895313 24 6 0 1.333018 6.743714 9.357239 25 6 0 0.942556 7.293523 10.668591 26 6 0 0.246986 6.522277 11.606556 27 6 0 -0.112730 7.051925 12.832777 28 6 0 0.221262 8.374077 13.142912 29 6 0 0.915864 9.154799 12.215070 30 6 0 1.270454 8.614400 10.990954 31 6 0 -0.149015 8.927383 14.412639 32 1 0 4.414201 5.518383 0.477247 33 1 0 5.925194 8.892171 2.398998 34 1 0 0.837592 6.466791 4.694208 35 1 0 -0.579300 10.398837 4.431651 36 1 0 3.646378 8.420455 6.691200 37 1 0 0.579880 4.667470 9.386915 38 1 0 -0.019657 5.495938 11.383317 39 1 0 -0.651364 6.446369 13.552231 40 1 0 1.174549 10.179447 12.455719 41 1 0 1.808429 9.212776 10.266817 42 1 0 5.278503 8.256931 4.810746 43 1 0 5.595324 6.522886 5.016508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952169 5.291972 0.000000 4 O 2.845845 4.923961 4.201589 0.000000 5 H 3.744464 5.127353 4.313004 0.981533 0.000000 6 N 7.596773 7.042409 4.061431 4.797132 4.075563 7 N 5.585300 6.056029 4.040694 2.739818 1.910336 8 N 5.634124 6.204730 2.977167 2.938845 2.485782 9 N 2.562885 5.662700 5.326327 4.204123 5.167977 10 N 9.352204 11.780886 12.255316 11.749461 12.726760 11 C 6.837218 6.570916 4.512596 4.002274 3.132727 12 C 6.900973 6.794859 3.014526 4.231895 3.728314 13 C 4.671544 6.140034 2.758010 2.414682 2.476545 14 C 3.356418 4.910989 2.959447 1.379105 1.913847 15 C 3.719612 3.692247 2.415689 2.485938 2.958882 16 C 3.617391 2.337399 3.602741 2.807243 3.190439 17 C 4.738739 1.344633 3.988853 4.125604 4.397097 18 C 5.668578 2.402004 3.558839 5.043938 5.341895 19 C 5.854862 3.583084 2.339857 4.857133 5.126138 20 C 5.130073 4.058372 1.353607 3.791089 4.065929 21 C 2.869506 4.873782 3.238660 2.400727 3.214756 22 C 1.743808 5.045860 4.663690 2.908991 3.875530 23 C 1.714979 6.074100 7.059249 4.514501 5.441476 24 C 2.543203 6.206738 6.650794 4.946319 5.920660 25 C 3.989235 7.223542 7.697061 6.400948 7.377666 26 C 4.705739 8.068644 9.030537 7.372726 8.335944 27 C 6.079597 9.154621 10.070338 8.703366 9.673054 28 C 6.767563 9.480110 9.959105 9.170660 10.148277 29 C 6.299401 8.779437 8.773730 8.418618 9.386712 30 C 4.984027 7.641442 7.564656 7.034951 8.002514 31 C 8.197106 10.736705 11.213674 10.596734 11.574220 32 H 7.352320 6.863109 5.486945 4.584113 3.633213 33 H 7.406525 7.253191 2.737297 4.923394 4.573324 34 H 3.017654 2.587247 4.482188 2.439956 2.839559 35 H 6.318162 2.661430 4.490231 6.026278 6.368989 36 H 3.733869 5.619284 3.029692 3.327215 4.060543 37 H 2.444696 6.689224 8.096398 5.282412 6.154276 38 H 4.431560 8.051857 9.369331 7.234316 8.165387 39 H 6.775511 9.896004 11.083060 9.497808 10.454977 40 H 7.123147 9.272944 8.914119 9.030789 9.980982 41 H 4.918501 7.250201 6.643327 6.581239 7.521419 42 H 5.267622 6.497664 2.224026 3.351870 3.512605 43 H 4.666427 6.967240 3.798656 2.601372 2.690575 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197977 6.630654 6.149588 0.000000 10 N 15.699060 14.237255 13.664977 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831072 15.431972 12 C 1.321287 2.197956 1.339590 7.200979 14.602803 13 C 3.608953 2.433215 1.453654 4.892132 12.323485 14 C 4.483236 2.890398 2.442541 3.774920 11.368322 15 C 4.964867 3.796130 3.315163 3.604439 10.972090 16 C 5.587614 4.290223 4.232051 4.024857 11.129043 17 C 6.169122 5.236778 5.156571 4.838893 11.391433 18 C 6.433242 5.900236 5.522817 5.126388 11.274654 19 C 5.689351 5.400409 4.755123 5.072854 11.463663 20 C 4.803006 4.316376 3.554090 4.522555 11.463521 21 C 5.793175 4.353396 3.768894 2.409281 9.945549 22 C 7.090788 5.402236 5.044704 1.299100 8.870261 23 C 9.187289 7.247343 7.169099 2.303191 7.766230 24 C 9.310197 7.570327 7.251758 1.377650 6.860313 25 C 10.641283 8.983532 8.579154 2.458613 5.385868 26 C 11.817441 10.044892 9.751995 3.743086 4.826393 27 C 13.052385 11.344930 10.983780 4.878459 3.505831 28 C 13.233069 11.694415 11.182802 5.072181 2.591208 29 C 12.202736 10.805769 10.184536 4.219929 3.506298 30 C 10.875605 9.433811 8.845847 2.835775 4.827477 31 C 14.592105 13.098996 12.550716 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589352 16.196461 33 H 2.149166 3.226976 2.128962 7.345838 14.521006 34 H 5.902454 4.280982 4.497678 4.102270 11.204045 35 H 7.465521 6.981783 6.606105 5.584997 11.054626 36 H 6.046771 4.896584 4.044462 2.566634 9.704428 37 H 10.040470 8.017290 8.055454 3.346257 7.734448 38 H 11.857321 9.960621 9.809589 4.102905 5.626910 39 H 13.960288 12.182547 11.890605 5.843231 3.488282 40 H 12.521960 11.278989 10.552458 4.848530 3.489133 41 H 10.100838 8.806592 8.111375 2.457356 5.644151 42 H 3.934432 3.309108 2.068701 4.954236 12.123296 43 H 4.151313 2.778070 2.083236 5.078787 12.379544 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538649 0.000000 14 C 4.070939 3.612005 1.516216 0.000000 15 C 4.720766 4.144361 2.695852 1.567879 0.000000 16 C 5.116675 5.057532 3.898223 2.589666 1.478454 17 C 5.835239 5.739963 4.984270 3.819896 2.449583 18 C 6.398251 5.872365 5.301037 4.368239 2.816613 19 C 5.875127 4.962094 4.502878 3.884358 2.437479 20 C 4.942812 3.921990 3.175981 2.672388 1.468808 21 C 5.500438 4.800254 2.594262 1.467413 1.580339 22 C 6.623086 6.177089 3.871060 2.617146 2.687380 23 C 8.502895 8.397770 6.064527 4.789422 4.902340 24 C 8.808823 8.382876 6.024536 4.833313 4.740896 25 C 10.211247 9.655295 7.301257 6.185128 5.972848 26 C 11.292288 10.882488 8.499216 7.339271 7.181636 27 C 12.584962 12.072787 9.697111 8.585157 8.355209 28 C 12.903031 12.175759 9.859124 8.844181 8.507802 29 C 11.977703 11.100402 8.855004 7.920844 7.522738 30 C 10.613766 9.797353 7.528380 6.552868 6.197566 31 C 14.299505 13.511078 11.215569 10.236616 9.863207 32 H 1.080588 3.137168 4.464567 4.892169 5.500695 33 H 3.150937 1.079889 2.879961 4.054629 4.431547 34 H 5.195553 5.483806 4.174837 2.766743 2.218539 35 H 7.454303 6.919522 6.345261 5.377741 3.813562 36 H 5.973417 4.902876 2.750879 2.174990 2.208853 37 H 9.268137 9.315261 7.001984 5.728583 5.882036 38 H 11.217630 11.003706 8.618404 7.404168 7.350351 39 H 13.432662 13.014013 10.621125 9.482157 9.287498 40 H 12.408054 11.373889 9.223681 8.393305 7.924300 41 H 9.942571 8.981530 6.797514 5.919177 5.502460 42 H 4.148686 2.668285 1.085139 2.174759 2.907584 43 H 3.892960 3.180759 1.092713 2.117075 3.557845 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446191 0.000000 19 C 2.772377 2.378301 1.348948 0.000000 20 C 2.436843 2.723987 2.345462 1.333394 0.000000 21 C 2.639011 3.742871 4.083279 3.661876 2.647710 22 C 3.118565 4.179281 4.711189 4.633612 3.880057 23 C 4.785092 5.670336 6.419412 6.697086 6.157759 24 C 4.862137 5.630082 6.080222 6.236468 5.774559 25 C 6.107436 6.701608 6.966172 7.141112 6.828457 26 C 7.155317 7.721617 8.096146 8.395738 8.118482 27 C 8.360293 8.825317 9.067309 9.361504 9.174813 28 C 8.658291 9.038364 9.058441 9.245079 9.130719 29 C 7.822571 8.191238 8.069881 8.127766 8.011469 30 C 6.521123 6.990841 6.966000 7.000322 6.782441 31 C 10.017778 10.326160 10.262906 10.451381 10.406303 32 H 5.664185 6.313825 7.002127 6.630698 5.798998 33 H 5.513629 6.103262 5.986592 4.899348 3.914180 34 H 1.081342 2.107994 3.394912 3.853551 3.427193 35 H 3.307570 2.181940 1.088651 2.160185 3.324115 36 H 3.477868 4.397033 4.403352 3.725530 2.718677 37 H 5.620874 6.455943 7.292170 7.671029 7.171174 38 H 7.190525 7.817484 8.373534 8.754024 8.426589 39 H 9.207485 9.664745 9.977456 10.338926 10.161620 40 H 8.326556 8.617097 8.319072 8.281952 8.232088 41 H 5.995374 6.454443 6.286676 6.171501 5.937186 42 H 4.304573 5.236327 5.258076 4.251390 2.951237 43 H 4.680616 5.870457 6.284363 5.535239 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794661 29 C 6.478489 5.512616 4.953629 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331666 7.342575 9.050860 9.478891 10.911780 33 H 5.010802 6.458573 8.787061 8.609359 9.786139 34 H 2.952530 3.073425 4.322277 4.697445 6.032227 35 H 4.929597 5.373471 6.847055 6.424819 7.131510 36 H 1.084757 2.125540 4.475280 3.907795 4.939663 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402382 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759959 4.148527 6.475283 6.207034 7.351390 43 H 3.057991 4.073608 6.035686 6.087525 7.361262 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247791 13.643856 12.776477 11.402039 33 H 11.074184 12.194538 12.175177 11.023503 9.775759 34 H 6.937756 8.214731 8.683214 7.987170 6.666979 35 H 8.196934 9.055297 8.979232 8.022764 7.044874 36 H 6.270540 7.329579 7.304667 6.205490 4.916352 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631815 9.740144 9.747533 8.640764 7.374768 43 H 8.487253 9.693081 9.916950 8.980179 7.666351 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461977 4.166375 0.000000 34 H 10.073521 5.610202 6.085568 0.000000 35 H 10.098041 8.024413 6.979266 4.187780 0.000000 36 H 8.618736 6.901072 4.882470 3.961573 5.184198 37 H 6.628427 9.736953 9.759685 5.032442 7.664653 38 H 4.579120 11.772934 11.295735 6.813341 8.525097 39 H 2.673591 14.052627 13.176785 8.982316 9.940432 40 H 2.673766 13.255363 11.196577 8.610367 8.216433 41 H 4.593569 10.783055 8.885556 6.287840 6.415383 42 H 11.050059 5.198643 2.576483 4.789559 6.248626 43 H 11.272370 4.796767 3.545939 4.768966 7.313757 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514113 6.336646 4.950902 4.297927 0.000000 41 H 4.097666 4.789923 4.289913 4.949499 2.475389 42 H 2.495331 7.476805 8.882132 10.717044 8.887301 43 H 3.194331 6.906353 8.550959 10.577596 9.394442 41 42 43 41 H 0.000000 42 H 6.536342 0.000000 43 H 7.010123 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201978 0.0637641 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3990500982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000019 -0.000011 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2810. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2283 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1162 218. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000982 0.000000172 -0.000000542 2 9 0.000000751 0.000001977 -0.000000491 3 9 0.000001254 -0.000000153 0.000000745 4 8 -0.000000546 0.000000054 -0.000000030 5 1 -0.000000378 0.000000107 -0.000000293 6 7 0.000000775 -0.000000275 0.000000687 7 7 0.000000182 -0.000000172 0.000000058 8 7 0.000000478 -0.000000433 0.000000528 9 7 -0.000000306 -0.000000132 0.000000115 10 7 -0.000000698 -0.000000413 0.000000324 11 6 0.000000359 0.000000140 -0.000000124 12 6 0.000000853 -0.000000292 0.000000474 13 6 0.000000250 -0.000000699 0.000000349 14 6 0.000000388 -0.000000113 0.000000105 15 6 0.000000336 0.000000285 0.000000205 16 6 0.000000515 0.000000730 -0.000000118 17 6 0.000000402 0.000001640 -0.000000242 18 6 0.000001329 0.000001153 0.000000074 19 6 0.000001592 0.000000631 0.000000409 20 6 0.000001192 0.000000437 0.000000426 21 6 0.000000125 -0.000000259 -0.000000091 22 6 -0.000000416 -0.000000237 -0.000000148 23 6 -0.000001303 0.000000014 -0.000000484 24 6 -0.000000675 -0.000000212 -0.000000361 25 6 -0.000000737 -0.000000292 -0.000000294 26 6 -0.000001267 -0.000000138 -0.000000401 27 6 -0.000001158 -0.000000310 -0.000000561 28 6 -0.000000622 -0.000000319 -0.000000136 29 6 -0.000000213 -0.000000591 0.000000042 30 6 -0.000000189 -0.000000213 0.000000113 31 6 -0.000000612 -0.000000649 -0.000000550 32 1 0.000000185 0.000000275 -0.000000005 33 1 0.000001268 -0.000000678 0.000000834 34 1 -0.000000133 0.000000896 -0.000000363 35 1 0.000001509 0.000001561 -0.000000006 36 1 0.000000395 -0.000000579 0.000000379 37 1 -0.000001533 0.000000209 -0.000000810 38 1 -0.000001552 0.000000058 -0.000000748 39 1 -0.000001525 -0.000000125 -0.000000660 40 1 0.000000187 -0.000000632 0.000000343 41 1 0.000000111 -0.000000520 0.000000274 42 1 0.000000615 -0.000000893 0.000000617 43 1 -0.000000205 -0.000001009 0.000000359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001977 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 0.000000429 RMS 0.000000068 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -8.69D-11 DEPred=-2.39D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.89677875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36597 0.63403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96286 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 -0.00000 0.00000 2.54022 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 -0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08076 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A38 2.06164 -0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13998 D5 -0.81323 0.00000 0.00000 -0.00000 0.00000 -0.81323 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00001 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00000 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00000 -0.00001 -3.02767 D22 1.18541 -0.00000 -0.00001 0.00000 -0.00001 1.18541 D23 2.25192 -0.00000 -0.00001 0.00000 -0.00001 2.25191 D24 0.09529 -0.00000 -0.00001 0.00000 -0.00001 0.09528 D25 -1.97482 -0.00000 -0.00002 0.00000 -0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 -0.00000 0.00000 -1.35013 D32 -2.65868 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76448 0.00000 0.00001 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 -0.00000 0.00000 -0.92361 D37 2.85956 0.00000 0.00001 -0.00000 0.00000 2.85956 D38 1.55101 -0.00000 0.00000 -0.00000 0.00000 1.55101 D39 -0.03821 -0.00000 -0.00001 0.00000 -0.00000 -0.03821 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45042 -0.00000 -0.00001 0.00000 -0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10045 0.00000 0.00001 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 -0.00000 0.00000 -2.36163 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85307 0.00000 0.00001 -0.00000 0.00001 -2.85306 D48 0.30297 0.00000 0.00001 -0.00000 0.00001 0.30298 D49 -0.25774 0.00000 0.00001 -0.00000 0.00001 -0.25773 D50 2.89830 0.00000 0.00001 -0.00000 0.00001 2.89830 D51 2.32125 0.00000 0.00002 -0.00000 0.00001 2.32126 D52 -0.80590 0.00000 0.00001 -0.00000 0.00001 -0.80589 D53 0.03131 -0.00000 -0.00002 0.00000 -0.00001 0.03130 D54 3.04264 -0.00000 -0.00002 0.00000 -0.00001 3.04263 D55 -2.52022 -0.00000 -0.00001 0.00000 -0.00001 -2.52023 D56 0.49111 -0.00000 -0.00001 0.00000 -0.00001 0.49110 D57 1.19208 -0.00000 -0.00002 0.00000 -0.00002 1.19207 D58 -2.07977 -0.00000 -0.00002 0.00000 -0.00001 -2.07979 D59 -0.21469 -0.00000 -0.00001 0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00001 0.00000 -0.00000 -2.56659 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 0.00000 -0.00000 3.13318 D64 -0.20396 0.00000 -0.00000 0.00000 -0.00000 -0.20396 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46909 -0.00000 -0.00001 0.00000 -0.00000 0.46908 D69 0.48439 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 0.00000 -0.00000 -2.48089 D71 -0.25719 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00001 -0.00000 0.00000 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09138 -0.00000 -0.00002 0.00001 -0.00001 -0.09139 D76 3.02313 -0.00000 -0.00002 0.00001 -0.00001 3.02312 D77 1.24753 -0.00000 -0.00002 0.00001 -0.00001 1.24752 D78 -1.92114 -0.00000 -0.00002 0.00001 -0.00001 -1.92115 D79 -2.68795 -0.00000 -0.00002 0.00001 -0.00001 -2.68796 D80 0.42656 -0.00000 -0.00002 0.00001 -0.00001 0.42655 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14151 0.00000 -0.00000 -0.00002 -0.00002 -3.14154 D86 0.00007 -0.00000 -0.00001 -0.00002 -0.00002 0.00005 D87 -0.00060 -0.00000 -0.00001 -0.00002 -0.00003 -0.00062 D88 3.14099 -0.00000 -0.00001 -0.00002 -0.00003 3.14096 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.580752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732489 5.276420 7.318777 2 9 0 -1.124410 7.878740 3.771832 3 9 0 3.833942 9.718391 3.960054 4 8 0 3.139074 5.677517 4.877573 5 1 0 3.376402 5.429722 3.957964 6 7 0 5.319147 7.406057 0.969647 7 7 0 4.495474 6.001708 2.519250 8 7 0 4.997225 7.112990 3.110230 9 7 0 2.016855 7.547578 8.471754 10 7 0 -0.447754 9.373981 15.437905 11 6 0 4.708858 6.227695 1.237343 12 6 0 5.478517 7.936192 2.169380 13 6 0 4.933974 7.260231 4.555023 14 6 0 3.530284 6.987444 5.059160 15 6 0 2.380747 8.044583 4.920335 16 6 0 1.044461 7.520408 4.566209 17 6 0 0.090682 8.348056 4.105496 18 6 0 0.283325 9.778611 4.194195 19 6 0 1.558817 10.217531 4.182745 20 6 0 2.589558 9.395964 4.384086 21 6 0 3.039348 7.615307 6.291260 22 6 0 2.290225 6.928035 7.363108 23 6 0 1.089595 5.482276 8.895313 24 6 0 1.333010 6.743718 9.357240 25 6 0 0.942555 7.293525 10.668595 26 6 0 0.246962 6.522287 11.606550 27 6 0 -0.112745 7.051932 12.832774 28 6 0 0.221278 8.374073 13.142924 29 6 0 0.915903 9.154787 12.215092 30 6 0 1.270483 8.614391 10.990972 31 6 0 -0.148989 8.927374 14.412656 32 1 0 4.414215 5.518382 0.477257 33 1 0 5.925181 8.892185 2.399005 34 1 0 0.837593 6.466783 4.694203 35 1 0 -0.579316 10.398818 4.431586 36 1 0 3.646361 8.420466 6.691199 37 1 0 0.579872 4.667475 9.386916 38 1 0 -0.019708 5.495958 11.383299 39 1 0 -0.651398 6.446382 13.552221 40 1 0 1.174612 10.179426 12.455753 41 1 0 1.808476 9.212761 10.266843 42 1 0 5.278499 8.256940 4.810755 43 1 0 5.595322 6.522896 5.016520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245451 0.000000 3 F 5.952162 5.291975 0.000000 4 O 2.845845 4.923956 4.201589 0.000000 5 H 3.744464 5.127342 4.313007 0.981533 0.000000 6 N 7.596770 7.042379 4.061435 4.797130 4.075561 7 N 5.585301 6.056014 4.040702 2.739819 1.910337 8 N 5.634125 6.204716 2.977170 2.938845 2.485782 9 N 2.562885 5.662727 5.326319 4.204122 5.167977 10 N 9.352203 11.780954 12.255310 11.749459 12.726759 11 C 6.837217 6.570890 4.512603 4.002273 3.132727 12 C 6.900971 6.794836 3.014527 4.231893 3.728312 13 C 4.671547 6.140029 2.758008 2.414682 2.476544 14 C 3.356418 4.910987 2.959444 1.379105 1.913847 15 C 3.719609 3.692247 2.415688 2.485939 2.958882 16 C 3.617387 2.337399 3.602744 2.807240 3.190435 17 C 4.738739 1.344633 3.988855 4.125600 4.397089 18 C 5.668581 2.402003 3.558839 5.043935 5.341888 19 C 5.854864 3.583085 2.339857 4.857132 5.126135 20 C 5.130070 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873787 3.238651 2.400726 3.214756 22 C 1.743808 5.045873 4.663682 2.908990 3.875529 23 C 1.714979 6.074118 7.059242 4.514500 5.441476 24 C 2.543203 6.206768 6.650786 4.946318 5.920660 25 C 3.989234 7.223584 7.697053 6.400946 7.377665 26 C 4.705739 8.068669 9.030527 7.372725 8.335944 27 C 6.079597 9.154657 10.070328 8.703365 9.673054 28 C 6.767562 9.480168 9.959098 9.170658 10.148275 29 C 6.299401 8.779511 8.773726 8.418615 9.386710 30 C 4.984027 7.641510 7.564651 7.034949 8.002513 31 C 8.197106 10.736769 11.213668 10.596732 11.574218 32 H 7.352319 6.863081 5.486954 4.584113 3.633213 33 H 7.406523 7.253169 2.737292 4.923392 4.573322 34 H 3.017647 2.587246 4.482191 2.439955 2.839558 35 H 6.318170 2.661428 4.490231 6.026277 6.368983 36 H 3.733870 5.619290 3.029678 3.327214 4.060542 37 H 2.444696 6.689242 8.096391 5.282411 6.154276 38 H 4.431560 8.051859 9.369318 7.234316 8.165387 39 H 6.775511 9.896029 11.083050 9.497807 10.454976 40 H 7.123146 9.273033 8.914118 9.030786 9.980981 41 H 4.918500 7.250283 6.643325 6.581236 7.521418 42 H 5.267624 6.497664 2.224022 3.351870 3.512604 43 H 4.666430 6.967234 3.798653 2.601370 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630654 6.149587 0.000000 10 N 15.699056 14.237253 13.664972 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200975 14.602797 13 C 3.608953 2.433215 1.453653 4.892130 12.323476 14 C 4.483233 2.890399 2.442541 3.774920 11.368320 15 C 4.964861 3.796132 3.315163 3.604443 10.972101 16 C 5.587600 4.290220 4.232046 4.024869 11.129071 17 C 6.169097 5.236766 5.156560 4.838917 11.391486 18 C 6.433213 5.900224 5.522805 5.126417 11.274716 19 C 5.689329 5.400402 4.755115 5.072874 11.463705 20 C 4.802996 4.316376 3.554088 4.522560 11.463537 21 C 5.793171 4.353396 3.768893 2.409281 9.945549 22 C 7.090784 5.402237 5.044703 1.299100 8.870261 23 C 9.187286 7.247344 7.169099 2.303191 7.766230 24 C 9.310193 7.570328 7.251756 1.377650 6.860313 25 C 10.641279 8.983532 8.579151 2.458613 5.385868 26 C 11.817437 10.044893 9.751994 3.743086 4.826393 27 C 13.052381 11.344930 10.983779 4.878459 3.505831 28 C 13.233064 11.694414 11.182797 5.072181 2.591208 29 C 12.202731 10.805767 10.184530 4.219929 3.506298 30 C 10.875601 9.433809 8.845842 2.835775 4.827477 31 C 14.592101 13.098995 12.550711 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196462 33 H 2.149166 3.226977 2.128962 7.345833 14.520997 34 H 5.902447 4.280982 4.497676 4.102277 11.204065 35 H 7.465488 6.981770 6.606093 5.585037 11.054712 36 H 6.046767 4.896585 4.044462 2.566632 9.704424 37 H 10.040467 8.017291 8.055454 3.346257 7.734448 38 H 11.857318 9.960623 9.809591 4.102905 5.626910 39 H 13.960285 12.182548 11.890605 5.843231 3.488282 40 H 12.521955 11.278987 10.552450 4.848530 3.489133 41 H 10.100834 8.806589 8.111367 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954233 12.123286 43 H 4.151315 2.778067 2.083236 5.078784 12.379529 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.612002 1.516216 0.000000 15 C 4.720764 4.144355 2.695854 1.567881 0.000000 16 C 5.116665 5.057521 3.898222 2.589666 1.478454 17 C 5.835218 5.739942 4.984267 3.819895 2.449583 18 C 6.398228 5.872342 5.301035 4.368240 2.816613 19 C 5.875112 4.962076 4.502877 3.884359 2.437481 20 C 4.942807 3.921981 3.175982 2.672388 1.468808 21 C 5.500436 4.800250 2.594263 1.467413 1.580338 22 C 6.623085 6.177086 3.871060 2.617146 2.687381 23 C 8.502894 8.397768 6.064527 4.789422 4.902340 24 C 8.808822 8.382872 6.024534 4.833313 4.740900 25 C 10.211246 9.655290 7.301253 6.185127 5.972854 26 C 11.292287 10.882485 8.499216 7.339271 7.181636 27 C 12.584961 12.072784 9.697109 8.585156 8.355211 28 C 12.903029 12.175753 9.859117 8.844179 8.507811 29 C 11.977702 11.100395 8.854993 7.920842 7.522753 30 C 10.613765 9.797346 7.528370 6.552866 6.197580 31 C 14.299504 13.511072 11.215561 10.236614 9.863217 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054626 4.431540 34 H 5.195549 5.483800 4.174837 2.766743 2.218538 35 H 7.454277 6.919498 6.345261 5.377745 3.813565 36 H 5.973415 4.902873 2.750880 2.174989 2.208852 37 H 9.268136 9.315259 7.001984 5.728583 5.882037 38 H 11.217628 11.003704 8.618409 7.404168 7.350345 39 H 13.432661 13.014010 10.621125 9.482157 9.287497 40 H 12.408053 11.373880 9.223667 8.393302 7.924319 41 H 9.942570 8.981522 6.797500 5.919174 5.502480 42 H 4.148686 2.668286 1.085139 2.174760 2.907588 43 H 3.892960 3.180763 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742876 4.083287 3.661882 2.647709 22 C 3.118570 4.179292 4.711204 4.633622 3.880058 23 C 4.785098 5.670350 6.419430 6.697097 6.157760 24 C 4.862148 5.630106 6.080251 6.236487 5.774563 25 C 6.107453 6.701642 6.966211 7.141138 6.828465 26 C 7.155323 7.721636 8.096170 8.395753 8.118483 27 C 8.360305 8.825345 9.067343 9.361525 9.174817 28 C 8.658315 9.038409 9.058495 9.245115 9.130732 29 C 7.822604 8.191298 8.069951 8.127815 8.011489 30 C 6.521155 6.990898 6.966066 7.000368 6.782460 31 C 10.017804 10.326209 10.262965 10.451420 10.406317 32 H 5.664175 6.313803 7.002102 6.630682 5.798993 33 H 5.513617 6.103242 5.986568 4.899327 3.914169 34 H 1.081342 2.107994 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397039 4.403362 3.725537 2.718676 37 H 5.620879 6.455957 7.292188 7.671040 7.171175 38 H 7.190519 7.817485 8.373539 8.754026 8.426583 39 H 9.207490 9.664764 9.977480 10.338941 10.161621 40 H 8.326597 8.617170 8.319158 8.282012 8.232114 41 H 5.995416 6.454512 6.286758 6.171559 5.937212 42 H 4.304575 5.236328 5.258079 4.251394 2.951241 43 H 4.680614 5.870454 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331665 7.342574 9.050860 9.478890 10.911779 33 H 5.010798 6.458569 8.787058 8.609354 9.786133 34 H 2.952529 3.073426 4.322278 4.697451 6.032237 35 H 4.929610 5.373493 6.847081 6.424859 7.131566 36 H 1.084757 2.125539 4.475280 3.907793 4.939660 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148527 6.475283 6.207032 7.351386 43 H 3.057993 4.073608 6.035686 6.087521 7.361254 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247790 13.643856 12.776479 11.402040 33 H 11.074181 12.194533 12.175169 11.023493 9.775749 34 H 6.937757 8.214736 8.683231 7.987195 6.667003 35 H 8.196971 9.055347 8.979307 8.022859 7.044962 36 H 6.270540 7.329578 7.304663 6.205484 4.916345 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631814 9.740141 9.747525 8.640752 7.374757 43 H 8.487253 9.693077 9.916938 8.980159 7.666333 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461968 4.166375 0.000000 34 H 10.073539 5.610198 6.085561 0.000000 35 H 10.098123 8.024384 6.979242 4.187780 0.000000 36 H 8.618732 6.901070 4.882465 3.961572 5.184214 37 H 6.628427 9.736953 9.759682 5.032443 7.664679 38 H 4.579120 11.772931 11.295733 6.813331 8.525111 39 H 2.673591 14.052626 13.176781 8.982316 9.940469 40 H 2.673766 13.255365 11.196565 8.610398 8.216548 41 H 4.593569 10.783056 8.885545 6.287872 6.415490 42 H 11.050050 5.198643 2.576484 4.789561 6.248633 43 H 11.272356 4.796766 3.545944 4.768964 7.313759 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243083 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514105 6.336645 4.950902 4.297927 0.000000 41 H 4.097656 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476804 8.882136 10.717044 8.887285 43 H 3.194334 6.906351 8.550967 10.577597 9.394417 41 42 43 41 H 0.000000 42 H 6.536326 0.000000 43 H 7.010098 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201972 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3986256472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000008 -0.000007 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1211 319. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001014 0.000000056 -0.000000525 2 9 0.000000748 0.000001945 -0.000000437 3 9 0.000001250 -0.000000164 0.000000723 4 8 -0.000000460 0.000000016 -0.000000193 5 1 -0.000000412 0.000000075 -0.000000209 6 7 0.000000882 -0.000000139 0.000000415 7 7 0.000000115 -0.000000012 0.000000070 8 7 0.000000425 -0.000000508 0.000000293 9 7 -0.000000305 -0.000000243 0.000000068 10 7 -0.000000617 -0.000000610 -0.000000204 11 6 0.000000313 -0.000000012 0.000000198 12 6 0.000000873 -0.000000413 0.000000715 13 6 0.000000170 -0.000000683 0.000000364 14 6 0.000000145 -0.000000136 0.000000096 15 6 0.000000656 0.000000283 0.000000139 16 6 0.000000269 0.000000888 -0.000000229 17 6 0.000000553 0.000001526 -0.000000259 18 6 0.000001430 0.000001243 0.000000115 19 6 0.000001455 0.000000570 0.000000468 20 6 0.000001133 0.000000486 0.000000325 21 6 0.000000157 -0.000000249 0.000000059 22 6 -0.000000365 -0.000000146 -0.000000060 23 6 -0.000001190 0.000000096 -0.000000533 24 6 -0.000000706 -0.000000118 -0.000000322 25 6 -0.000000720 -0.000000230 -0.000000254 26 6 -0.000001122 -0.000000102 -0.000000567 27 6 -0.000001183 -0.000000421 -0.000000514 28 6 -0.000000643 -0.000000447 -0.000000285 29 6 -0.000000146 -0.000000393 -0.000000074 30 6 -0.000000261 -0.000000466 -0.000000005 31 6 -0.000000779 -0.000000305 0.000000312 32 1 0.000000186 0.000000305 -0.000000048 33 1 0.000001267 -0.000000656 0.000000838 34 1 -0.000000111 0.000000854 -0.000000410 35 1 0.000001548 0.000001555 0.000000093 36 1 0.000000367 -0.000000549 0.000000402 37 1 -0.000001562 0.000000183 -0.000000819 38 1 -0.000001520 0.000000032 -0.000000715 39 1 -0.000001504 -0.000000131 -0.000000614 40 1 0.000000120 -0.000000607 0.000000348 41 1 0.000000077 -0.000000485 0.000000259 42 1 0.000000613 -0.000000864 0.000000625 43 1 -0.000000133 -0.000001025 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001945 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 0.000000346 RMS 0.000000059 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= 1.00D-10 DEPred=-2.58D-11 R=-3.89D+00 Trust test=-3.89D+00 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.12317967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23182 0.76818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00001 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10822 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00001 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81323 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00001 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00001 0.00001 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00001 0.01007 D20 -0.87104 0.00000 0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 0.00000 0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 0.00000 0.00001 -0.00002 -0.00001 2.25190 D24 0.09528 -0.00000 0.00001 -0.00002 -0.00002 0.09527 D25 -1.97483 -0.00000 0.00001 -0.00002 -0.00002 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35013 -0.00000 -0.00000 0.00001 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00001 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00001 0.00001 0.76449 D35 -0.54406 0.00000 -0.00000 0.00001 0.00000 -0.54406 D36 -0.92361 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 -0.00000 0.00001 0.00001 2.85957 D38 1.55101 0.00000 -0.00000 0.00001 0.00000 1.55102 D39 -0.03821 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00001 0.00001 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 -0.00000 0.00001 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85306 -0.00000 -0.00001 0.00002 0.00001 -2.85304 D48 0.30298 0.00000 -0.00001 0.00002 0.00001 0.30299 D49 -0.25773 0.00000 -0.00001 0.00001 0.00001 -0.25772 D50 2.89830 0.00000 -0.00000 0.00001 0.00001 2.89831 D51 2.32126 -0.00000 -0.00001 0.00002 0.00001 2.32127 D52 -0.80589 -0.00000 -0.00001 0.00002 0.00001 -0.80588 D53 0.03130 -0.00000 0.00001 -0.00003 -0.00002 0.03128 D54 3.04263 0.00000 0.00001 -0.00002 -0.00001 3.04261 D55 -2.52023 -0.00000 0.00001 -0.00002 -0.00001 -2.52024 D56 0.49110 0.00000 0.00001 -0.00001 -0.00001 0.49109 D57 1.19207 -0.00000 0.00001 -0.00003 -0.00002 1.19205 D58 -2.07979 0.00000 0.00001 -0.00003 -0.00002 -2.07980 D59 -0.21469 0.00000 0.00000 -0.00001 -0.00000 -0.21470 D60 -2.56659 0.00000 0.00000 -0.00001 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13318 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20396 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00001 -0.00001 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48089 0.00000 0.00000 -0.00001 -0.00001 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00001 0.00000 2.69570 D73 2.76663 -0.00000 -0.00000 0.00001 0.00001 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00001 0.00000 -0.24019 D75 -0.09139 0.00000 0.00001 -0.00003 -0.00002 -0.09140 D76 3.02312 0.00000 0.00001 -0.00003 -0.00002 3.02311 D77 1.24752 0.00000 0.00001 -0.00002 -0.00001 1.24751 D78 -1.92115 0.00000 0.00001 -0.00002 -0.00001 -1.92117 D79 -2.68796 0.00000 0.00001 -0.00002 -0.00001 -2.68797 D80 0.42655 0.00000 0.00001 -0.00002 -0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14154 0.00000 0.00002 0.00001 0.00003 -3.14151 D86 0.00005 0.00000 0.00002 0.00001 0.00003 0.00008 D87 -0.00062 0.00000 0.00002 0.00001 0.00003 -0.00059 D88 3.14096 0.00000 0.00002 0.00001 0.00003 3.14099 D89 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00030 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14146 -0.00000 -0.00000 0.00000 -0.00000 -3.14146 D94 0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.226689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732453 5.276432 7.318767 2 9 0 -1.124397 7.878741 3.771777 3 9 0 3.833956 9.718394 3.960079 4 8 0 3.139065 5.677519 4.877577 5 1 0 3.376399 5.429723 3.957970 6 7 0 5.319146 7.406060 0.969660 7 7 0 4.495483 6.001703 2.519261 8 7 0 4.997228 7.112986 3.110242 9 7 0 2.016846 7.547581 8.471757 10 7 0 -0.447719 9.373967 15.437928 11 6 0 4.708864 6.227694 1.237354 12 6 0 5.478513 7.936194 2.169393 13 6 0 4.933972 7.260227 4.555035 14 6 0 3.530278 6.987446 5.059165 15 6 0 2.380742 8.044587 4.920331 16 6 0 1.044460 7.520412 4.566191 17 6 0 0.090690 8.348059 4.105456 18 6 0 0.283333 9.778613 4.194147 19 6 0 1.558825 10.217535 4.182718 20 6 0 2.589562 9.395967 4.384083 21 6 0 3.039335 7.615310 6.291260 22 6 0 2.290206 6.928041 7.363106 23 6 0 1.089566 5.482285 8.895306 24 6 0 1.332996 6.743722 9.357240 25 6 0 0.942552 7.293524 10.668600 26 6 0 0.246988 6.522277 11.606568 27 6 0 -0.112710 7.051918 12.832796 28 6 0 0.221294 8.374065 13.142938 29 6 0 0.915891 9.154790 12.215094 30 6 0 1.270463 8.614398 10.990969 31 6 0 -0.148963 8.927363 14.412674 32 1 0 4.414224 5.518379 0.477267 33 1 0 5.925172 8.892189 2.399018 34 1 0 0.837588 6.466789 4.694190 35 1 0 -0.579313 10.398823 4.431515 36 1 0 3.646346 8.420470 6.691202 37 1 0 0.579834 4.667488 9.386905 38 1 0 -0.019664 5.495941 11.383324 39 1 0 -0.651340 6.446359 13.552253 40 1 0 1.174587 10.179434 12.455748 41 1 0 1.808434 9.212774 10.266831 42 1 0 5.278501 8.256934 4.810770 43 1 0 5.595313 6.522888 5.016533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952153 5.291979 0.000000 4 O 2.845846 4.923949 4.201588 0.000000 5 H 3.744464 5.127331 4.313011 0.981533 0.000000 6 N 7.596766 7.042338 4.061439 4.797127 4.075558 7 N 5.585303 6.055998 4.040714 2.739821 1.910339 8 N 5.634126 6.204699 2.977175 2.938845 2.485781 9 N 2.562885 5.662763 5.326308 4.204121 5.167976 10 N 9.352203 11.781030 12.255300 11.749457 12.726758 11 C 6.837215 6.570859 4.512614 4.002272 3.132726 12 C 6.900968 6.794803 3.014526 4.231890 3.728309 13 C 4.671550 6.140023 2.758005 2.414681 2.476543 14 C 3.356419 4.910985 2.959440 1.379104 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958883 16 C 3.617382 2.337399 3.602746 2.807238 3.190432 17 C 4.738739 1.344633 3.988858 4.125596 4.397081 18 C 5.668583 2.402002 3.558839 5.043932 5.341881 19 C 5.854865 3.583086 2.339856 4.857131 5.126132 20 C 5.130066 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238640 2.400725 3.214755 22 C 1.743808 5.045888 4.663671 2.908989 3.875528 23 C 1.714979 6.074141 7.059232 4.514500 5.441475 24 C 2.543202 6.206807 6.650776 4.946317 5.920659 25 C 3.989234 7.223637 7.697043 6.400945 7.377664 26 C 4.705738 8.068745 9.030520 7.372723 8.335942 27 C 6.079597 9.154738 10.070322 8.703363 9.673052 28 C 6.767562 9.480237 9.959088 9.170656 10.148274 29 C 6.299401 8.779560 8.773712 8.418614 9.386709 30 C 4.984027 7.641549 7.564636 7.034948 8.002512 31 C 8.197106 10.736842 11.213658 10.596730 11.574217 32 H 7.352316 6.863048 5.486967 4.584112 3.633213 33 H 7.406519 7.253135 2.737282 4.923388 4.573319 34 H 3.017638 2.587246 4.482195 2.439953 2.839558 35 H 6.318179 2.661425 4.490231 6.026277 6.368977 36 H 3.733872 5.619297 3.029659 3.327213 4.060541 37 H 2.444696 6.689262 8.096382 5.282411 6.154276 38 H 4.431560 8.051946 9.369315 7.234313 8.165385 39 H 6.775511 9.896121 11.083045 9.497804 10.454975 40 H 7.123146 9.273072 8.914101 9.030785 9.980980 41 H 4.918501 7.250301 6.643306 6.581236 7.521417 42 H 5.267627 6.497663 2.224017 3.351869 3.512603 43 H 4.666436 6.967227 3.798649 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149584 0.000000 10 N 15.699050 14.237252 13.664967 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602789 13 C 3.608953 2.433214 1.453653 4.892127 12.323467 14 C 4.483228 2.890401 2.442540 3.774919 11.368318 15 C 4.964851 3.796136 3.315162 3.604450 10.972113 16 C 5.587580 4.290217 4.232039 4.024887 11.129102 17 C 6.169062 5.236755 5.156546 4.838948 11.391544 18 C 6.433175 5.900212 5.522791 5.126452 11.274785 19 C 5.689301 5.400397 4.755107 5.072897 11.463750 20 C 4.802983 4.316379 3.554086 4.522567 11.463552 21 C 5.793165 4.353398 3.768893 2.409281 9.945549 22 C 7.090778 5.402239 5.044703 1.299100 8.870261 23 C 9.187281 7.247346 7.169099 2.303191 7.766230 24 C 9.310187 7.570328 7.251754 1.377650 6.860313 25 C 10.641273 8.983533 8.579148 2.458612 5.385868 26 C 11.817431 10.044892 9.751989 3.743086 4.826393 27 C 13.052375 11.344929 10.983773 4.878459 3.505831 28 C 13.233058 11.694413 11.182793 5.072181 2.591208 29 C 12.202725 10.805767 10.184527 4.219928 3.506298 30 C 10.875595 9.433810 8.845840 2.835775 4.827477 31 C 14.592094 13.098994 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196463 33 H 2.149166 3.226977 2.128962 7.345824 14.520985 34 H 5.902433 4.280983 4.497673 4.102288 11.204088 35 H 7.465447 6.981757 6.606080 5.585085 11.054807 36 H 6.046762 4.896586 4.044461 2.566629 9.704419 37 H 10.040462 8.017292 8.055454 3.346257 7.734448 38 H 11.857312 9.960621 9.809584 4.102905 5.626911 39 H 13.960279 12.182546 11.890598 5.843231 3.488283 40 H 12.521949 11.278988 10.552449 4.848529 3.489133 41 H 10.100827 8.806592 8.111368 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123277 43 H 4.151319 2.778062 2.083235 5.078778 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611997 1.516216 0.000000 15 C 4.720760 4.144345 2.695857 1.567883 0.000000 16 C 5.116652 5.057503 3.898220 2.589665 1.478453 17 C 5.835193 5.739914 4.984262 3.819894 2.449582 18 C 6.398201 5.872311 5.301033 4.368241 2.816614 19 C 5.875095 4.962051 4.502877 3.884361 2.437483 20 C 4.942803 3.921968 3.175983 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687382 23 C 8.502892 8.397764 6.064527 4.789422 4.902342 24 C 8.808820 8.382866 6.024531 4.833312 4.740905 25 C 10.211244 9.655283 7.301248 6.185126 5.972862 26 C 11.292286 10.882477 8.499206 7.339269 7.181650 27 C 12.584959 12.072775 9.697099 8.585154 8.355226 28 C 12.903027 12.175745 9.859110 8.844178 8.507821 29 C 11.977700 11.100388 8.854990 7.920841 7.522758 30 C 10.613763 9.797340 7.528368 6.552865 6.197584 31 C 14.299502 13.511064 11.215553 10.236613 9.863228 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079888 2.879963 4.054620 4.431527 34 H 5.195542 5.483788 4.174837 2.766744 2.218538 35 H 7.454247 6.919465 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268134 9.315256 7.001984 5.728583 5.882037 38 H 11.217627 11.003696 8.618396 7.404166 7.350362 39 H 13.432659 13.014001 10.621112 9.482155 9.287515 40 H 12.408051 11.373874 9.223666 8.393302 7.924322 41 H 9.942568 8.981517 6.797503 5.919174 5.502477 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892959 3.180768 1.092713 2.117073 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118576 4.179306 4.711221 4.633633 3.880058 23 C 4.785105 5.670368 6.419450 6.697110 6.157761 24 C 4.862165 5.630138 6.080286 6.236509 5.774569 25 C 6.107476 6.701684 6.966260 7.141169 6.828474 26 C 7.155357 7.721696 8.096235 8.395796 8.118500 27 C 8.360340 8.825407 9.067413 9.361571 9.174835 28 C 8.658343 9.038462 9.058557 9.245156 9.130745 29 C 7.822623 8.191336 8.069998 8.127844 8.011496 30 C 6.521170 6.990929 6.966104 7.000392 6.782464 31 C 10.017834 10.326266 10.263030 10.451463 10.406332 32 H 5.664163 6.313778 7.002075 6.630666 5.798990 33 H 5.513597 6.103211 5.986533 4.899297 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403373 3.725544 2.718673 37 H 5.620884 6.455972 7.292205 7.671050 7.171175 38 H 7.190560 7.817552 8.373611 8.754074 8.426603 39 H 9.207532 9.664835 9.977559 10.338993 10.161642 40 H 8.326610 8.617200 8.319197 8.282035 8.232117 41 H 5.995418 6.454526 6.286779 6.171570 5.937208 42 H 4.304577 5.236329 5.258082 4.251398 2.951245 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342572 9.050858 9.478889 10.911779 33 H 5.010790 6.458562 8.787052 8.609346 9.786124 34 H 2.952528 3.073429 4.322282 4.697463 6.032254 35 H 4.929625 5.373518 6.847111 6.424909 7.131633 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673877 2.143523 42 H 2.759963 4.148528 6.475283 6.207029 7.351380 43 H 3.057996 4.073608 6.035685 6.087516 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247791 13.643856 12.776478 11.402039 33 H 11.074170 12.194521 12.175158 11.023484 9.775741 34 H 6.937785 8.214765 8.683252 7.987207 6.667011 35 H 8.197058 9.055441 8.979393 8.022926 7.045018 36 H 6.270534 7.329572 7.304658 6.205481 4.916343 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631804 9.740130 9.747517 8.640748 7.374755 43 H 8.487234 9.693058 9.916924 8.980154 7.666331 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073562 5.610191 6.085547 0.000000 35 H 10.098214 8.024352 6.979206 4.187780 0.000000 36 H 8.618727 6.901068 4.882459 3.961571 5.184232 37 H 6.628427 9.736951 9.759677 5.032445 7.664706 38 H 4.579120 11.772933 11.295722 6.813365 8.525205 39 H 2.673591 14.052628 13.176769 8.982350 9.940574 40 H 2.673766 13.255364 11.196556 8.610405 8.216605 41 H 4.593569 10.783054 8.885538 6.287870 6.415524 42 H 11.050041 5.198644 2.576486 4.789563 6.248640 43 H 11.272341 4.796764 3.545952 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633891 2.243083 0.000000 39 H 8.333142 4.693644 2.450829 0.000000 40 H 6.514103 6.336645 4.950902 4.297927 0.000000 41 H 4.097657 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882123 10.717030 8.887283 43 H 3.194339 6.906352 8.550943 10.577573 9.394417 41 42 43 41 H 0.000000 42 H 6.536329 0.000000 43 H 7.010105 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637639 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982069030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000037 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2007 753. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001041 0.000000039 -0.000000452 2 9 0.000000550 0.000001869 -0.000000467 3 9 0.000001362 -0.000000099 0.000000682 4 8 -0.000000371 -0.000000050 -0.000000310 5 1 -0.000000429 0.000000024 -0.000000177 6 7 0.000000916 -0.000000051 0.000000343 7 7 0.000000007 -0.000000108 0.000000080 8 7 0.000000410 -0.000000408 0.000000226 9 7 -0.000000240 -0.000000285 -0.000000071 10 7 -0.000000574 -0.000000693 -0.000000383 11 6 0.000000365 -0.000000010 0.000000327 12 6 0.000000908 -0.000000515 0.000000676 13 6 0.000000172 -0.000000654 0.000000434 14 6 -0.000000178 -0.000000171 0.000000148 15 6 0.000000639 0.000000317 0.000000095 16 6 0.000000252 0.000000984 -0.000000205 17 6 0.000000947 0.000001245 -0.000000192 18 6 0.000001413 0.000001371 0.000000093 19 6 0.000001400 0.000000764 0.000000404 20 6 0.000001063 0.000000246 0.000000374 21 6 0.000000149 -0.000000204 0.000000204 22 6 -0.000000257 -0.000000093 -0.000000108 23 6 -0.000001063 0.000000106 -0.000000619 24 6 -0.000000803 -0.000000127 -0.000000270 25 6 -0.000000719 -0.000000175 -0.000000239 26 6 -0.000001137 -0.000000089 -0.000000583 27 6 -0.000001170 -0.000000106 -0.000000397 28 6 -0.000000709 -0.000000456 -0.000000175 29 6 -0.000000211 -0.000000458 0.000000169 30 6 -0.000000271 -0.000000547 0.000000018 31 6 -0.000000709 -0.000000357 0.000000188 32 1 0.000000206 0.000000332 -0.000000041 33 1 0.000001226 -0.000000657 0.000000857 34 1 -0.000000084 0.000000969 -0.000000453 35 1 0.000001528 0.000001586 0.000000136 36 1 0.000000339 -0.000000558 0.000000412 37 1 -0.000001602 0.000000152 -0.000000811 38 1 -0.000001586 0.000000020 -0.000000755 39 1 -0.000001533 -0.000000115 -0.000000679 40 1 0.000000159 -0.000000674 0.000000333 41 1 0.000000140 -0.000000475 0.000000237 42 1 0.000000598 -0.000000848 0.000000618 43 1 -0.000000063 -0.000001044 0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001869 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 0.000000041 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.41D-11 DEPred=-1.23D-11 R= 2.78D+00 Trust test= 2.78D+00 RLast= 9.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.53123387D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76438 0.23562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03179 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 -0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00001 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00001 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00001 -0.80589 D53 0.03128 -0.00000 0.00000 0.00000 0.00001 0.03129 D54 3.04261 -0.00000 0.00000 0.00000 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 -0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00001 -2.07980 D59 -0.21470 -0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76663 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 0.00000 0.00000 -0.09140 D76 3.02311 0.00000 0.00000 0.00000 0.00001 3.02311 D77 1.24751 -0.00000 0.00000 0.00000 0.00000 1.24751 D78 -1.92117 -0.00000 0.00000 0.00000 0.00000 -1.92116 D79 -2.68797 -0.00000 0.00000 0.00000 0.00000 -2.68797 D80 0.42654 -0.00000 0.00000 0.00000 0.00000 0.42654 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D85 -3.14151 -0.00000 -0.00001 0.00000 -0.00001 -3.14151 D86 0.00008 -0.00000 -0.00001 0.00000 -0.00001 0.00007 D87 -0.00059 -0.00000 -0.00001 -0.00000 -0.00001 -0.00060 D88 3.14099 -0.00000 -0.00001 -0.00000 -0.00001 3.14098 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00000 -0.00000 -0.00000 -3.14128 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.103735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732464 5.276427 7.318770 2 9 0 -1.124401 7.878742 3.771796 3 9 0 3.833951 9.718393 3.960070 4 8 0 3.139068 5.677518 4.877575 5 1 0 3.376399 5.429722 3.957968 6 7 0 5.319148 7.406059 0.969656 7 7 0 4.495479 6.001705 2.519257 8 7 0 4.997227 7.112987 3.110238 9 7 0 2.016849 7.547579 8.471756 10 7 0 -0.447730 9.373973 15.437920 11 6 0 4.708863 6.227694 1.237350 12 6 0 5.478516 7.936192 2.169389 13 6 0 4.933972 7.260228 4.555031 14 6 0 3.530280 6.987445 5.059163 15 6 0 2.380744 8.044585 4.920332 16 6 0 1.044461 7.520411 4.566196 17 6 0 0.090688 8.348059 4.105470 18 6 0 0.283330 9.778613 4.194167 19 6 0 1.558822 10.217534 4.182730 20 6 0 2.589561 9.395966 4.384084 21 6 0 3.039339 7.615309 6.291260 22 6 0 2.290212 6.928038 7.363106 23 6 0 1.089574 5.482282 8.895308 24 6 0 1.333000 6.743721 9.357240 25 6 0 0.942553 7.293525 10.668598 26 6 0 0.246981 6.522280 11.606563 27 6 0 -0.112719 7.051922 12.832790 28 6 0 0.221289 8.374068 13.142933 29 6 0 0.915892 9.154790 12.215091 30 6 0 1.270467 8.614396 10.990968 31 6 0 -0.148971 8.927368 14.412668 32 1 0 4.414222 5.518380 0.477263 33 1 0 5.925177 8.892187 2.399015 34 1 0 0.837590 6.466787 4.694191 35 1 0 -0.579313 10.398822 4.431546 36 1 0 3.646351 8.420468 6.691201 37 1 0 0.579844 4.667484 9.386908 38 1 0 -0.019674 5.495945 11.383318 39 1 0 -0.651355 6.446366 13.552245 40 1 0 1.174591 10.179433 12.455747 41 1 0 1.808443 9.212771 10.266832 42 1 0 5.278499 8.256936 4.810765 43 1 0 5.595316 6.522890 5.016528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952157 5.291977 0.000000 4 O 2.845846 4.923952 4.201589 0.000000 5 H 3.744464 5.127335 4.313011 0.981533 0.000000 6 N 7.596768 7.042354 4.061438 4.797128 4.075560 7 N 5.585303 6.056004 4.040710 2.739821 1.910339 8 N 5.634126 6.204705 2.977174 2.938845 2.485782 9 N 2.562885 5.662751 5.326312 4.204121 5.167976 10 N 9.352204 11.781003 12.255303 11.749458 12.726758 11 C 6.837216 6.570870 4.512610 4.002273 3.132727 12 C 6.900970 6.794816 3.014527 4.231891 3.728311 13 C 4.671549 6.140025 2.758007 2.414682 2.476544 14 C 3.356419 4.910986 2.959442 1.379105 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958883 16 C 3.617385 2.337399 3.602745 2.807239 3.190432 17 C 4.738738 1.344633 3.988857 4.125597 4.397084 18 C 5.668581 2.402003 3.558839 5.043933 5.341884 19 C 5.854864 3.583086 2.339857 4.857132 5.126134 20 C 5.130067 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873790 3.238644 2.400725 3.214755 22 C 1.743808 5.045883 4.663675 2.908990 3.875529 23 C 1.714979 6.074132 7.059236 4.514500 5.441476 24 C 2.543202 6.206793 6.650780 4.946318 5.920659 25 C 3.989234 7.223618 7.697046 6.400945 7.377664 26 C 4.705738 8.068721 9.030523 7.372724 8.335943 27 C 6.079597 9.154712 10.070324 8.703364 9.673053 28 C 6.767562 9.480213 9.959092 9.170657 10.148275 29 C 6.299401 8.779541 8.773716 8.418614 9.386709 30 C 4.984026 7.641533 7.564641 7.034948 8.002512 31 C 8.197106 10.736817 11.213661 10.596731 11.574218 32 H 7.352318 6.863061 5.486963 4.584113 3.633214 33 H 7.406521 7.253147 2.737286 4.923389 4.573321 34 H 3.017643 2.587246 4.482193 2.439953 2.839556 35 H 6.318172 2.661427 4.490231 6.026277 6.368979 36 H 3.733872 5.619294 3.029666 3.327213 4.060542 37 H 2.444696 6.689254 8.096386 5.282412 6.154276 38 H 4.431560 8.051920 9.369317 7.234314 8.165386 39 H 6.775511 9.896093 11.083047 9.497806 10.454975 40 H 7.123146 9.273055 8.914105 9.030785 9.980980 41 H 4.918500 7.250290 6.643311 6.581236 7.521417 42 H 5.267627 6.497663 2.224019 3.351869 3.512604 43 H 4.666435 6.967230 3.798651 2.601369 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149585 0.000000 10 N 15.699052 14.237253 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892127 12.323470 14 C 4.483230 2.890401 2.442540 3.774919 11.368319 15 C 4.964854 3.796134 3.315162 3.604448 10.972109 16 C 5.587588 4.290217 4.232041 4.024882 11.129092 17 C 6.169076 5.236759 5.156551 4.838937 11.391523 18 C 6.433191 5.900217 5.522797 5.126438 11.274758 19 C 5.689314 5.400399 4.755110 5.072887 11.463732 20 C 4.802989 4.316378 3.554086 4.522564 11.463546 21 C 5.793167 4.353397 3.768893 2.409281 9.945549 22 C 7.090781 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247345 7.169099 2.303191 7.766230 24 C 9.310190 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817434 10.044893 9.751990 3.743086 4.826393 27 C 13.052377 11.344929 10.983775 4.878459 3.505831 28 C 13.233060 11.694413 11.182794 5.072181 2.591208 29 C 12.202727 10.805767 10.184528 4.219928 3.506298 30 C 10.875597 9.433810 8.845840 2.835775 4.827477 31 C 14.592097 13.098994 12.550708 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345827 14.520988 34 H 5.902437 4.280980 4.497673 4.102287 11.204083 35 H 7.465465 6.981763 6.606085 5.585064 11.054768 36 H 6.046764 4.896586 4.044462 2.566629 9.704420 37 H 10.040465 8.017292 8.055454 3.346257 7.734448 38 H 11.857315 9.960622 9.809586 4.102905 5.626911 39 H 13.960281 12.182547 11.890600 5.843231 3.488283 40 H 12.521951 11.278987 10.552449 4.848529 3.489133 41 H 10.100829 8.806591 8.111367 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123279 43 H 4.151317 2.778064 2.083235 5.078780 12.379518 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720761 4.144349 2.695855 1.567882 0.000000 16 C 5.116656 5.057510 3.898220 2.589665 1.478454 17 C 5.835203 5.739925 4.984264 3.819895 2.449582 18 C 6.398213 5.872324 5.301034 4.368240 2.816614 19 C 5.875103 4.962062 4.502877 3.884360 2.437482 20 C 4.942805 3.921973 3.175982 2.672388 1.468807 21 C 5.500435 4.800247 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064527 4.789423 4.902341 24 C 8.808821 8.382869 6.024532 4.833312 4.740903 25 C 10.211245 9.655286 7.301250 6.185126 5.972860 26 C 11.292287 10.882479 8.499209 7.339270 7.181646 27 C 12.584960 12.072778 9.697102 8.585155 8.355222 28 C 12.903028 12.175748 9.859112 8.844178 8.507818 29 C 11.977701 11.100390 8.854991 7.920841 7.522756 30 C 10.613764 9.797342 7.528369 6.552866 6.197582 31 C 14.299503 13.511066 11.215555 10.236613 9.863225 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195542 5.483791 4.174836 2.766743 2.218538 35 H 7.454260 6.919479 6.345261 5.377746 3.813566 36 H 5.973414 4.902870 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882037 38 H 11.217628 11.003699 8.618400 7.404167 7.350358 39 H 13.432660 13.014004 10.621116 9.482156 9.287510 40 H 12.408051 11.373876 9.223666 8.393302 7.924320 41 H 9.942568 8.981518 6.797502 5.919174 5.502477 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742879 4.083292 3.661885 2.647708 22 C 3.118575 4.179301 4.711213 4.633628 3.880058 23 C 4.785103 5.670361 6.419441 6.697103 6.157761 24 C 4.862160 5.630126 6.080272 6.236499 5.774567 25 C 6.107469 6.701669 6.966240 7.141156 6.828471 26 C 7.155348 7.721676 8.096212 8.395780 8.118494 27 C 8.360330 8.825387 9.067387 9.361554 9.174829 28 C 8.658334 9.038444 9.058532 9.245139 9.130740 29 C 7.822616 8.191321 8.069977 8.127829 8.011492 30 C 6.521164 6.990915 6.966086 7.000379 6.782461 31 C 10.017825 10.326246 10.263005 10.451445 10.406326 32 H 5.664167 6.313788 7.002087 6.630674 5.798992 33 H 5.513604 6.103223 5.986547 4.899309 3.914157 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397043 4.403367 3.725540 2.718674 37 H 5.620883 6.455965 7.292196 7.671044 7.171175 38 H 7.190549 7.817532 8.373587 8.754057 8.426597 39 H 9.207520 9.664813 9.977531 10.338974 10.161636 40 H 8.326604 8.617186 8.319177 8.282022 8.232113 41 H 5.995415 6.454517 6.286765 6.171560 5.937207 42 H 4.304575 5.236328 5.258080 4.251396 2.951243 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050859 9.478890 10.911780 33 H 5.010793 6.458564 8.787054 8.609349 9.786127 34 H 2.952530 3.073430 4.322283 4.697462 6.032251 35 H 4.929618 5.373506 6.847096 6.424887 7.131604 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207030 7.351382 43 H 3.057995 4.073608 6.035686 6.087518 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926232 13.247792 13.643857 12.776478 11.402039 33 H 11.074173 12.194524 12.175161 11.023486 9.775743 34 H 6.937780 8.214759 8.683248 7.987205 6.667009 35 H 8.197025 9.055405 8.979357 8.022895 7.044990 36 H 6.270536 7.329573 7.304659 6.205481 4.916344 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631806 9.740133 9.747519 8.640749 7.374756 43 H 8.487240 9.693064 9.916929 8.980156 7.666332 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073557 5.610191 6.085551 0.000000 35 H 10.098177 8.024366 6.979221 4.187780 0.000000 36 H 8.618728 6.901069 4.882461 3.961572 5.184223 37 H 6.628427 9.736952 9.759679 5.032446 7.664692 38 H 4.579120 11.772934 11.295726 6.813359 8.525171 39 H 2.673591 14.052628 13.176773 8.982343 9.940536 40 H 2.673766 13.255364 11.196559 8.610404 8.216576 41 H 4.593569 10.783054 8.885540 6.287871 6.415502 42 H 11.050043 5.198643 2.576485 4.789561 6.248636 43 H 11.272346 4.796764 3.545949 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633893 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514103 6.336645 4.950902 4.297927 0.000000 41 H 4.097657 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882127 10.717033 8.887284 43 H 3.194338 6.906353 8.550950 10.577580 9.394418 41 42 43 41 H 0.000000 42 H 6.536328 0.000000 43 H 7.010104 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983487338 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001037 0.000000113 -0.000000507 2 9 0.000000587 0.000001890 -0.000000516 3 9 0.000001403 -0.000000089 0.000000686 4 8 -0.000000425 0.000000057 -0.000000201 5 1 -0.000000390 0.000000070 -0.000000214 6 7 0.000000820 -0.000000152 0.000000525 7 7 0.000000109 -0.000000204 0.000000063 8 7 0.000000452 -0.000000363 0.000000413 9 7 -0.000000237 -0.000000215 -0.000000007 10 7 -0.000000606 -0.000000583 -0.000000085 11 6 0.000000392 0.000000088 0.000000078 12 6 0.000000871 -0.000000434 0.000000505 13 6 0.000000203 -0.000000659 0.000000437 14 6 0.000000038 -0.000000272 0.000000172 15 6 0.000000480 0.000000326 0.000000101 16 6 0.000000372 0.000000857 -0.000000114 17 6 0.000000786 0.000001498 -0.000000163 18 6 0.000001367 0.000001186 0.000000077 19 6 0.000001407 0.000000831 0.000000332 20 6 0.000001075 0.000000209 0.000000541 21 6 0.000000158 -0.000000264 0.000000073 22 6 -0.000000355 -0.000000138 -0.000000155 23 6 -0.000001189 0.000000066 -0.000000593 24 6 -0.000000722 -0.000000178 -0.000000270 25 6 -0.000000720 -0.000000221 -0.000000254 26 6 -0.000001176 -0.000000119 -0.000000498 27 6 -0.000001137 -0.000000207 -0.000000451 28 6 -0.000000669 -0.000000407 -0.000000169 29 6 -0.000000234 -0.000000500 0.000000101 30 6 -0.000000258 -0.000000393 0.000000046 31 6 -0.000000691 -0.000000471 -0.000000109 32 1 0.000000202 0.000000313 -0.000000017 33 1 0.000001224 -0.000000671 0.000000852 34 1 -0.000000100 0.000000970 -0.000000404 35 1 0.000001532 0.000001570 0.000000010 36 1 0.000000360 -0.000000558 0.000000393 37 1 -0.000001577 0.000000182 -0.000000815 38 1 -0.000001548 0.000000028 -0.000000739 39 1 -0.000001497 -0.000000131 -0.000000657 40 1 0.000000146 -0.000000646 0.000000327 41 1 0.000000094 -0.000000480 0.000000239 42 1 0.000000610 -0.000000864 0.000000622 43 1 -0.000000121 -0.000001033 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 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 0.000000195 RMS 0.000000053 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= 5.91D-11 DEPred=-2.10D-12 R=-2.81D+01 Trust test=-2.81D+01 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.43424760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33756 0.66244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00000 -0.00001 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00001 1.18539 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54405 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00001 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00001 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00001 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03129 -0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00001 0.49109 D57 1.19205 -0.00000 -0.00001 -0.00001 -0.00002 1.19204 D58 -2.07980 -0.00000 -0.00001 -0.00001 -0.00001 -2.07981 D59 -0.21469 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 -0.00000 0.00000 0.00000 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09140 -0.00000 -0.00000 -0.00001 -0.00001 -0.09141 D76 3.02311 -0.00000 -0.00000 -0.00001 -0.00001 3.02310 D77 1.24751 -0.00000 -0.00000 -0.00001 -0.00001 1.24750 D78 -1.92116 -0.00000 -0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68797 0.00000 -0.00000 -0.00001 -0.00001 -2.68798 D80 0.42654 -0.00000 -0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 -0.00000 0.00000 0.00000 -0.00091 D85 -3.14151 0.00000 0.00000 -0.00000 0.00000 -3.14151 D86 0.00007 0.00000 0.00000 -0.00001 -0.00000 0.00007 D87 -0.00060 0.00000 0.00001 -0.00001 -0.00000 -0.00060 D88 3.14098 0.00000 0.00001 -0.00001 -0.00000 3.14098 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 -0.00000 -0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 0.00000 0.00000 -0.00000 -0.00000 -3.14128 D93 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 -0.00000 0.00000 0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.738544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732439 5.276437 7.318764 2 9 0 -1.124393 7.878726 3.771748 3 9 0 3.833953 9.718398 3.960087 4 8 0 3.139066 5.677521 4.877581 5 1 0 3.376403 5.429722 3.957975 6 7 0 5.319149 7.406063 0.969666 7 7 0 4.495491 6.001703 2.519267 8 7 0 4.997229 7.112990 3.110248 9 7 0 2.016841 7.547583 8.471757 10 7 0 -0.447693 9.373959 15.437942 11 6 0 4.708872 6.227694 1.237361 12 6 0 5.478512 7.936199 2.169399 13 6 0 4.933970 7.260231 4.555041 14 6 0 3.530276 6.987448 5.059167 15 6 0 2.380737 8.044587 4.920328 16 6 0 1.044459 7.520407 4.566181 17 6 0 0.090691 8.348049 4.105435 18 6 0 0.283328 9.778604 4.194122 19 6 0 1.558819 10.217531 4.182702 20 6 0 2.589556 9.395966 4.384079 21 6 0 3.039326 7.615314 6.291260 22 6 0 2.290197 6.928044 7.363105 23 6 0 1.089554 5.482290 8.895304 24 6 0 1.332989 6.743725 9.357240 25 6 0 0.942550 7.293526 10.668603 26 6 0 0.246977 6.522281 11.606566 27 6 0 -0.112714 7.051920 12.832798 28 6 0 0.221306 8.374062 13.142946 29 6 0 0.915911 9.154784 12.215105 30 6 0 1.270476 8.614394 10.990978 31 6 0 -0.148944 8.927358 14.412685 32 1 0 4.414238 5.518378 0.477274 33 1 0 5.925165 8.892197 2.399025 34 1 0 0.837589 6.466784 4.694182 35 1 0 -0.579322 10.398812 4.431480 36 1 0 3.646334 8.420476 6.691201 37 1 0 0.579821 4.667492 9.386903 38 1 0 -0.019687 5.495950 11.383318 39 1 0 -0.651350 6.446364 13.552252 40 1 0 1.174618 10.179423 12.455765 41 1 0 1.808453 9.212768 10.266842 42 1 0 5.278496 8.256939 4.810776 43 1 0 5.595311 6.522894 5.016541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952150 5.291980 0.000000 4 O 2.845847 4.923946 4.201589 0.000000 5 H 3.744465 5.127325 4.313014 0.981533 0.000000 6 N 7.596765 7.042322 4.061443 4.797126 4.075558 7 N 5.585305 6.055990 4.040719 2.739822 1.910340 8 N 5.634127 6.204691 2.977178 2.938845 2.485781 9 N 2.562885 5.662781 5.326303 4.204120 5.167975 10 N 9.352203 11.781074 12.255296 11.749456 12.726757 11 C 6.837215 6.570845 4.512619 4.002273 3.132727 12 C 6.900968 6.794790 3.014527 4.231889 3.728309 13 C 4.671553 6.140019 2.758004 2.414681 2.476543 14 C 3.356420 4.910984 2.959439 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958884 16 C 3.617379 2.337399 3.602747 2.807236 3.190429 17 C 4.738737 1.344633 3.988859 4.125593 4.397077 18 C 5.668582 2.402002 3.558839 5.043931 5.341877 19 C 5.854864 3.583087 2.339856 4.857132 5.126132 20 C 5.130063 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873795 3.238635 2.400725 3.214755 22 C 1.743808 5.045896 4.663667 2.908989 3.875528 23 C 1.714979 6.074150 7.059228 4.514500 5.441476 24 C 2.543202 6.206825 6.650771 4.946317 5.920659 25 C 3.989234 7.223663 7.697038 6.400944 7.377664 26 C 4.705738 8.068765 9.030515 7.372723 8.335943 27 C 6.079597 9.154765 10.070316 8.703363 9.673052 28 C 6.767562 9.480275 9.959084 9.170655 10.148274 29 C 6.299400 8.779604 8.773708 8.418613 9.386708 30 C 4.984026 7.641589 7.564632 7.034947 8.002511 31 C 8.197106 10.736884 11.213653 10.596729 11.574217 32 H 7.352317 6.863034 5.486974 4.584113 3.633214 33 H 7.406518 7.253120 2.737278 4.923386 4.573319 34 H 3.017634 2.587245 4.482197 2.439952 2.839555 35 H 6.318179 2.661425 4.490231 6.026276 6.368974 36 H 3.733873 5.619300 3.029651 3.327212 4.060541 37 H 2.444696 6.689270 8.096379 5.282412 6.154276 38 H 4.431560 8.051955 9.369309 7.234314 8.165386 39 H 6.775511 9.896145 11.083040 9.497804 10.454975 40 H 7.123146 9.273122 8.914098 9.030783 9.980979 41 H 4.918500 7.250345 6.643303 6.581234 7.521416 42 H 5.267629 6.497662 2.224014 3.351869 3.512603 43 H 4.666440 6.967224 3.798648 2.601367 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630655 6.149583 0.000000 10 N 15.699047 14.237251 13.664962 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831068 15.431968 12 C 1.321287 2.197956 1.339590 7.200966 14.602783 13 C 3.608953 2.433214 1.453653 4.892124 12.323460 14 C 4.483227 2.890402 2.442540 3.774918 11.368317 15 C 4.964847 3.796136 3.315162 3.604453 10.972121 16 C 5.587572 4.290214 4.232035 4.024896 11.129122 17 C 6.169049 5.236748 5.156539 4.838964 11.391578 18 C 6.433161 5.900206 5.522785 5.126469 11.274822 19 C 5.689291 5.400395 4.755103 5.072908 11.463774 20 C 4.802979 4.316379 3.554084 4.522570 11.463562 21 C 5.793163 4.353399 3.768892 2.409281 9.945548 22 C 7.090777 5.402239 5.044702 1.299100 8.870261 23 C 9.187280 7.247347 7.169099 2.303191 7.766230 24 C 9.310186 7.570329 7.251753 1.377650 6.860313 25 C 10.641271 8.983533 8.579146 2.458612 5.385868 26 C 11.817430 10.044893 9.751988 3.743086 4.826393 27 C 13.052373 11.344929 10.983771 4.878459 3.505831 28 C 13.233056 11.694413 11.182789 5.072181 2.591208 29 C 12.202722 10.805766 10.184523 4.219928 3.506298 30 C 10.875592 9.433809 8.845836 2.835775 4.827477 31 C 14.592092 13.098993 12.550702 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345820 14.520977 34 H 5.902427 4.280981 4.497670 4.102297 11.204106 35 H 7.465431 6.981751 6.606074 5.585106 11.054856 36 H 6.046760 4.896587 4.044461 2.566626 9.704414 37 H 10.040462 8.017294 8.055455 3.346257 7.734448 38 H 11.857312 9.960623 9.809585 4.102905 5.626911 39 H 13.960277 12.182547 11.890597 5.843231 3.488283 40 H 12.521945 11.278986 10.552443 4.848529 3.489133 41 H 10.100824 8.806590 8.111363 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123268 43 H 4.151319 2.778061 2.083235 5.078775 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611996 1.516216 0.000000 15 C 4.720759 4.144342 2.695857 1.567883 0.000000 16 C 5.116647 5.057496 3.898218 2.589665 1.478453 17 C 5.835183 5.739902 4.984260 3.819893 2.449582 18 C 6.398191 5.872299 5.301031 4.368240 2.816614 19 C 5.875089 4.962042 4.502877 3.884362 2.437483 20 C 4.942801 3.921963 3.175983 2.672388 1.468807 21 C 5.500433 4.800242 2.594265 1.467412 1.580338 22 C 6.623083 6.177079 3.871060 2.617146 2.687383 23 C 8.502893 8.397763 6.064527 4.789423 4.902342 24 C 8.808820 8.382864 6.024530 4.833311 4.740908 25 C 10.211244 9.655280 7.301245 6.185125 5.972867 26 C 11.292286 10.882474 8.499205 7.339269 7.181652 27 C 12.584959 12.072772 9.697096 8.585153 8.355230 28 C 12.903027 12.175741 9.859104 8.844176 8.507828 29 C 11.977699 11.100382 8.854982 7.920839 7.522767 30 C 10.613762 9.797335 7.528362 6.552864 6.197592 31 C 14.299501 13.511059 11.215546 10.236611 9.863236 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079888 2.879963 4.054617 4.431522 34 H 5.195537 5.483783 4.174836 2.766743 2.218538 35 H 7.454235 6.919453 6.345262 5.377749 3.813568 36 H 5.973412 4.902866 2.750883 2.174988 2.208851 37 H 9.268135 9.315255 7.001985 5.728584 5.882037 38 H 11.217627 11.003695 8.618397 7.404166 7.350362 39 H 13.432660 13.013998 10.621110 9.482154 9.287517 40 H 12.408050 11.373868 9.223657 8.393299 7.924333 41 H 9.942567 8.981511 6.797494 5.919172 5.502488 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083300 3.661891 2.647707 22 C 3.118580 4.179313 4.711228 4.633638 3.880059 23 C 4.785109 5.670375 6.419457 6.697114 6.157761 24 C 4.862174 5.630153 6.080302 6.236519 5.774572 25 C 6.107488 6.701705 6.966282 7.141183 6.828479 26 C 7.155366 7.721711 8.096252 8.395806 8.118502 27 C 8.360352 8.825428 9.067435 9.361584 9.174839 28 C 8.658360 9.038492 9.058589 9.245176 9.130753 29 C 7.822644 8.191371 8.070036 8.127869 8.011506 30 C 6.521189 6.990961 6.966139 7.000415 6.782473 31 C 10.017853 10.326298 10.263066 10.451486 10.406341 32 H 5.664158 6.313767 7.002064 6.630660 5.798989 33 H 5.513589 6.103198 5.986520 4.899286 3.914142 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403377 3.725546 2.718672 37 H 5.620887 6.455978 7.292211 7.671054 7.171175 38 H 7.190562 7.817559 8.373618 8.754077 8.426602 39 H 9.207541 9.664853 9.977577 10.339004 10.161645 40 H 8.326634 8.617240 8.319242 8.282066 8.232130 41 H 5.995441 6.454563 6.286820 6.171598 5.937221 42 H 4.304576 5.236328 5.258083 4.251400 2.951246 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331662 7.342573 9.050859 9.478890 10.911780 33 H 5.010787 6.458559 8.787050 8.609342 9.786119 34 H 2.952529 3.073432 4.322285 4.697471 6.032265 35 H 4.929631 5.373528 6.847121 6.424929 7.131662 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207027 7.351376 43 H 3.057997 4.073609 6.035686 6.087514 7.361240 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643858 12.776479 11.402040 33 H 11.074166 12.194516 12.175152 11.023476 9.775734 34 H 6.937793 8.214775 8.683267 7.987225 6.667028 35 H 8.197080 9.055471 8.979435 8.022976 7.045063 36 H 6.270533 7.329570 7.304655 6.205476 4.916339 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631801 9.740126 9.747510 8.640739 7.374748 43 H 8.487232 9.693054 9.916915 8.980142 7.666321 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073579 5.610187 6.085541 0.000000 35 H 10.098260 8.024340 6.979192 4.187780 0.000000 36 H 8.618723 6.901068 4.882456 3.961572 5.184238 37 H 6.628427 9.736952 9.759676 5.032447 7.664715 38 H 4.579120 11.772934 11.295720 6.813368 8.525215 39 H 2.673591 14.052629 13.176765 8.982358 9.940599 40 H 2.673766 13.255365 11.196547 8.610427 8.216665 41 H 4.593569 10.783055 8.885530 6.287889 6.415577 42 H 11.050033 5.198644 2.576485 4.789562 6.248642 43 H 11.272331 4.796763 3.545954 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633892 2.243083 0.000000 39 H 8.333140 4.693645 2.450829 0.000000 40 H 6.514097 6.336645 4.950902 4.297927 0.000000 41 H 4.097651 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882123 10.717027 8.887273 43 H 3.194341 6.906353 8.550945 10.577570 9.394402 41 42 43 41 H 0.000000 42 H 6.536319 0.000000 43 H 7.010091 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979211800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000011 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2811. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2164 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2811. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2476 2402. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000996 -0.000000008 -0.000000503 2 9 0.000000633 0.000001931 -0.000000420 3 9 0.000001212 -0.000000162 0.000000636 4 8 -0.000000409 -0.000000032 -0.000000300 5 1 -0.000000413 0.000000071 -0.000000164 6 7 0.000000978 -0.000000044 0.000000214 7 7 0.000000050 0.000000107 0.000000093 8 7 0.000000336 -0.000000531 0.000000230 9 7 -0.000000326 -0.000000267 -0.000000031 10 7 -0.000000676 -0.000000570 -0.000000158 11 6 0.000000261 -0.000000118 0.000000380 12 6 0.000000922 -0.000000521 0.000000867 13 6 0.000000282 -0.000000645 0.000000321 14 6 -0.000000051 -0.000000291 0.000000046 15 6 0.000000724 0.000000372 0.000000071 16 6 0.000000257 0.000000944 -0.000000254 17 6 0.000000688 0.000001261 -0.000000212 18 6 0.000001292 0.000001332 0.000000160 19 6 0.000001559 0.000000760 0.000000432 20 6 0.000001219 0.000000353 0.000000342 21 6 0.000000123 -0.000000221 0.000000249 22 6 -0.000000349 -0.000000099 -0.000000025 23 6 -0.000001101 0.000000091 -0.000000602 24 6 -0.000000710 -0.000000063 -0.000000306 25 6 -0.000000693 -0.000000196 -0.000000243 26 6 -0.000001147 -0.000000117 -0.000000532 27 6 -0.000001153 -0.000000075 -0.000000401 28 6 -0.000000736 -0.000000394 -0.000000111 29 6 -0.000000274 -0.000000509 0.000000170 30 6 -0.000000251 -0.000000479 0.000000040 31 6 -0.000000593 -0.000000535 -0.000000171 32 1 0.000000187 0.000000323 -0.000000086 33 1 0.000001260 -0.000000643 0.000000838 34 1 -0.000000092 0.000000905 -0.000000448 35 1 0.000001532 0.000001576 0.000000169 36 1 0.000000377 -0.000000534 0.000000417 37 1 -0.000001587 0.000000153 -0.000000811 38 1 -0.000001553 0.000000016 -0.000000742 39 1 -0.000001517 -0.000000126 -0.000000684 40 1 0.000000137 -0.000000663 0.000000310 41 1 0.000000118 -0.000000485 0.000000241 42 1 0.000000597 -0.000000855 0.000000636 43 1 -0.000000116 -0.000001013 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 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 0.000000250 RMS 0.000000064 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.68D-11 DEPred=-1.74D-11 R= 2.69D+00 Trust test= 2.69D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.02005513D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77277 0.22723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 -0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00001 -0.00001 2.96286 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55363 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00001 -0.00001 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 -0.00000 -0.00000 -0.00001 -0.00001 3.13997 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00001 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00001 -0.00001 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18539 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09526 0.00000 0.00000 0.00001 0.00002 0.09528 D25 -1.97485 0.00000 0.00000 0.00001 0.00002 -1.97483 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12541 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00001 0.00001 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00001 -1.35013 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00001 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00001 -0.00001 0.76449 D35 -0.54405 0.00000 -0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 0.00000 -0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 0.00000 -0.00000 -0.00001 -0.00001 1.55101 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00001 -0.00001 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00002 -0.00002 -2.85306 D48 0.30299 -0.00000 -0.00000 -0.00002 -0.00002 0.30297 D49 -0.25772 -0.00000 -0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 -0.00000 -0.00001 -0.00001 2.89830 D51 2.32128 -0.00000 -0.00000 -0.00002 -0.00002 2.32126 D52 -0.80588 -0.00000 -0.00000 -0.00002 -0.00002 -0.80590 D53 0.03127 0.00000 0.00000 0.00002 0.00003 0.03130 D54 3.04261 0.00000 0.00000 0.00002 0.00002 3.04263 D55 -2.52025 0.00000 0.00000 0.00002 0.00002 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00003 0.00003 1.19207 D58 -2.07981 0.00000 0.00000 0.00002 0.00003 -2.07978 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00001 0.00001 0.46909 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48439 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 0.00000 -0.00000 -0.00001 -0.00001 2.76663 D74 -0.24018 0.00000 -0.00000 -0.00000 -0.00001 -0.24019 D75 -0.09141 0.00000 0.00000 0.00003 0.00003 -0.09138 D76 3.02310 0.00000 0.00000 0.00003 0.00003 3.02313 D77 1.24750 0.00000 0.00000 0.00002 0.00002 1.24752 D78 -1.92117 0.00000 0.00000 0.00002 0.00002 -1.92115 D79 -2.68798 0.00000 0.00000 0.00002 0.00002 -2.68796 D80 0.42653 0.00000 0.00000 0.00002 0.00002 0.42655 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00001 -0.00001 -3.13559 D83 3.14003 0.00000 0.00000 0.00001 0.00001 3.14004 D84 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 D85 -3.14151 -0.00000 -0.00000 0.00009 0.00009 -3.14143 D86 0.00007 0.00000 0.00000 0.00009 0.00009 0.00016 D87 -0.00060 0.00000 0.00000 0.00009 0.00009 -0.00051 D88 3.14098 0.00000 0.00000 0.00010 0.00010 3.14108 D89 -3.14148 0.00000 0.00000 0.00001 0.00001 -3.14147 D90 0.00030 0.00000 0.00000 0.00001 0.00001 0.00031 D91 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D92 -3.14128 -0.00000 0.00000 0.00001 0.00001 -3.14127 D93 -3.14145 -0.00000 -0.00000 -0.00001 -0.00001 -3.14146 D94 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00001 -0.00001 3.14116 D100 -0.00028 0.00000 -0.00000 -0.00001 -0.00001 -0.00029 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14156 D104 0.00018 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00014 D106 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.120768D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732466 5.276419 7.318766 2 9 0 -1.124401 7.878808 3.771847 3 9 0 3.833979 9.718382 3.960068 4 8 0 3.139053 5.677512 4.877563 5 1 0 3.376378 5.429718 3.957953 6 7 0 5.319142 7.406047 0.969645 7 7 0 4.495458 6.001696 2.519242 8 7 0 4.997222 7.112969 3.110226 9 7 0 2.016862 7.547568 8.471756 10 7 0 -0.447783 9.373988 15.437890 11 6 0 4.708841 6.227689 1.237336 12 6 0 5.478520 7.936172 2.169381 13 6 0 4.933975 7.260202 4.555021 14 6 0 3.530283 6.987433 5.059158 15 6 0 2.380762 8.044589 4.920340 16 6 0 1.044466 7.520436 4.566213 17 6 0 0.090699 8.348103 4.105511 18 6 0 0.283363 9.778655 4.194222 19 6 0 1.558862 10.217556 4.182772 20 6 0 2.589592 9.395971 4.384101 21 6 0 3.039358 7.615294 6.291262 22 6 0 2.290224 6.928027 7.363106 23 6 0 1.089575 5.482276 8.895303 24 6 0 1.333007 6.743712 9.357237 25 6 0 0.942553 7.293519 10.668593 26 6 0 0.247066 6.522245 11.606596 27 6 0 -0.112648 7.051892 12.832817 28 6 0 0.221264 8.374073 13.142916 29 6 0 0.915787 9.154823 12.215038 30 6 0 1.270375 8.614424 10.990922 31 6 0 -0.149011 8.927378 14.412644 32 1 0 4.414189 5.518383 0.477246 33 1 0 5.925194 8.892159 2.399011 34 1 0 0.837584 6.466813 4.694197 35 1 0 -0.579267 10.398873 4.431623 36 1 0 3.646381 8.420443 6.691206 37 1 0 0.579831 4.667483 9.386897 38 1 0 -0.019509 5.495881 11.383388 39 1 0 -0.651218 6.446313 13.552301 40 1 0 1.174412 10.179492 12.455660 41 1 0 1.808289 9.212821 10.266757 42 1 0 5.278515 8.256905 4.810758 43 1 0 5.595314 6.522855 5.016511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952163 5.291975 0.000000 4 O 2.845845 4.923957 4.201590 0.000000 5 H 3.744464 5.127348 4.313008 0.981533 0.000000 6 N 7.596769 7.042378 4.061432 4.797129 4.075560 7 N 5.585301 6.056021 4.040704 2.739819 1.910337 8 N 5.634124 6.204718 2.977170 2.938845 2.485781 9 N 2.562886 5.662720 5.326319 4.204122 5.167977 10 N 9.352204 11.780913 12.255305 11.749461 12.726760 11 C 6.837216 6.570895 4.512604 4.002272 3.132726 12 C 6.900969 6.794833 3.014523 4.231891 3.728311 13 C 4.671547 6.140030 2.758009 2.414682 2.476544 14 C 3.356418 4.910988 2.959445 1.379105 1.913847 15 C 3.719610 3.692247 2.415688 2.485938 2.958883 16 C 3.617389 2.337399 3.602743 2.807241 3.190438 17 C 4.738739 1.344633 3.988855 4.125601 4.397094 18 C 5.668579 2.402003 3.558839 5.043936 5.341892 19 C 5.854864 3.583085 2.339857 4.857133 5.126138 20 C 5.130071 4.058372 1.353607 3.791088 4.065931 21 C 2.869506 4.873785 3.238653 2.400726 3.214756 22 C 1.743808 5.045869 4.663683 2.908990 3.875529 23 C 1.714979 6.074114 7.059242 4.514500 5.441475 24 C 2.543203 6.206761 6.650787 4.946319 5.920660 25 C 3.989235 7.223571 7.697053 6.400947 7.377665 26 C 4.705739 8.068734 9.030539 7.372723 8.335943 27 C 6.079597 9.154704 10.070338 8.703364 9.673053 28 C 6.767563 9.480139 9.959095 9.170659 10.148276 29 C 6.299401 8.779411 8.773710 8.418619 9.386712 30 C 4.984027 7.641408 7.564635 7.034953 8.002515 31 C 8.197107 10.736733 11.213663 10.596734 11.574219 32 H 7.352318 6.863088 5.486956 4.584112 3.633213 33 H 7.406520 7.253162 2.737284 4.923389 4.573321 34 H 3.017651 2.587246 4.482190 2.439955 2.839559 35 H 6.318167 2.661429 4.490231 6.026277 6.368987 36 H 3.733871 5.619287 3.029679 3.327214 4.060543 37 H 2.444696 6.689231 8.096391 5.282411 6.154276 38 H 4.431560 8.051998 9.369342 7.234311 8.165384 39 H 6.775511 9.896121 11.083067 9.497804 10.454975 40 H 7.123147 9.272880 8.914090 9.030791 9.980983 41 H 4.918502 7.250112 6.643294 6.581243 7.521421 42 H 5.267624 6.497663 2.224022 3.351870 3.512604 43 H 4.666431 6.967236 3.798653 2.601371 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630655 6.149587 0.000000 10 N 15.699055 14.237256 13.664976 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200973 14.602798 13 C 3.608953 2.433214 1.453653 4.892131 12.323484 14 C 4.483232 2.890400 2.442540 3.774920 11.368321 15 C 4.964857 3.796132 3.315160 3.604443 10.972093 16 C 5.587597 4.290222 4.232045 4.024867 11.129053 17 C 6.169096 5.236772 5.156560 4.838911 11.391454 18 C 6.433213 5.900230 5.522806 5.126408 11.274679 19 C 5.689330 5.400407 4.755116 5.072867 11.463678 20 C 4.802994 4.316379 3.554087 4.522558 11.463523 21 C 5.793170 4.353397 3.768893 2.409281 9.945549 22 C 7.090782 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247344 7.169099 2.303191 7.766230 24 C 9.310192 7.570328 7.251756 1.377650 6.860313 25 C 10.641278 8.983533 8.579152 2.458612 5.385868 26 C 11.817436 10.044890 9.751986 3.743086 4.826393 27 C 13.052380 11.344928 10.983773 4.878459 3.505831 28 C 13.233063 11.694416 11.182800 5.072181 2.591208 29 C 12.202730 10.805773 10.184541 4.219929 3.506298 30 C 10.875600 9.433815 8.845853 2.835775 4.827477 31 C 14.592100 13.098997 12.550715 6.472174 1.157520 32 H 2.150504 2.099986 3.132925 8.589351 16.196460 33 H 2.149166 3.226976 2.128962 7.345830 14.520997 34 H 5.902441 4.280982 4.497673 4.102278 11.204052 35 H 7.465490 6.981776 6.606095 5.585024 11.054663 36 H 6.046767 4.896586 4.044462 2.566632 9.704427 37 H 10.040465 8.017291 8.055454 3.346257 7.734448 38 H 11.857317 9.960615 9.809575 4.102905 5.626910 39 H 13.960283 12.182543 11.890594 5.843231 3.488283 40 H 12.521954 11.278995 10.552467 4.848529 3.489133 41 H 10.100833 8.806600 8.111388 2.457357 5.644151 42 H 3.934433 3.309108 2.068701 4.954234 12.123295 43 H 4.151316 2.778065 2.083235 5.078786 12.379544 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720762 4.144350 2.695853 1.567880 0.000000 16 C 5.116665 5.057516 3.898221 2.589666 1.478454 17 C 5.835222 5.739939 4.984267 3.819896 2.449583 18 C 6.398233 5.872340 5.301035 4.368239 2.816613 19 C 5.875116 4.962073 4.502877 3.884359 2.437480 20 C 4.942809 3.921977 3.175981 2.672388 1.468807 21 C 5.500436 4.800248 2.594263 1.467413 1.580339 22 C 6.623084 6.177084 3.871060 2.617146 2.687381 23 C 8.502893 8.397766 6.064527 4.789422 4.902341 24 C 8.808821 8.382871 6.024535 4.833313 4.740900 25 C 10.211245 9.655289 7.301255 6.185127 5.972853 26 C 11.292287 10.882478 8.499201 7.339268 7.181658 27 C 12.584961 12.072778 9.697098 8.585154 8.355228 28 C 12.903029 12.175753 9.859123 8.844180 8.507805 29 C 11.977701 11.100400 8.855015 7.920846 7.522726 30 C 10.613764 9.797351 7.528393 6.552870 6.197551 31 C 14.299503 13.511073 11.215568 10.236616 9.863210 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879961 4.054623 4.431532 34 H 5.195546 5.483794 4.174836 2.766743 2.218539 35 H 7.454283 6.919496 6.345260 5.377743 3.813564 36 H 5.973416 4.902872 2.750881 2.174990 2.208852 37 H 9.268135 9.315258 7.001985 5.728583 5.882035 38 H 11.217629 11.003693 8.618378 7.404163 7.350388 39 H 13.432661 13.014001 10.621104 9.482154 9.287526 40 H 12.408051 11.373890 9.223702 8.393308 7.924276 41 H 9.942569 8.981533 6.797542 5.919182 5.502424 42 H 4.148686 2.668285 1.085139 2.174759 2.907586 43 H 3.892958 3.180763 1.092713 2.117075 3.557846 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742874 4.083284 3.661880 2.647709 22 C 3.118569 4.179289 4.711199 4.633618 3.880057 23 C 4.785097 5.670347 6.419424 6.697093 6.157759 24 C 4.862147 5.630101 6.080243 6.236481 5.774562 25 C 6.107448 6.701631 6.966198 7.141128 6.828461 26 C 7.155363 7.721689 8.096221 8.395790 8.118507 27 C 8.360334 8.825383 9.067379 9.361552 9.174835 28 C 8.658302 9.038386 9.058467 9.245095 9.130722 29 C 7.822551 8.191215 8.069858 8.127746 8.011451 30 C 6.521098 6.990811 6.965970 7.000297 6.782420 31 C 10.017788 10.326181 10.262931 10.451396 10.406306 32 H 5.664177 6.313809 7.002110 6.630688 5.798996 33 H 5.513610 6.103235 5.986561 4.899320 3.914160 34 H 1.081343 2.107995 3.394912 3.853552 3.427193 35 H 3.307571 2.181940 1.088651 2.160185 3.324115 36 H 3.477868 4.397037 4.403357 3.725533 2.718675 37 H 5.620874 6.455948 7.292177 7.671032 7.171172 38 H 7.190601 7.817596 8.373648 8.754104 8.426632 39 H 9.207543 9.664838 9.977553 10.338994 10.161654 40 H 8.326514 8.617042 8.319014 8.281904 8.232053 41 H 5.995315 6.454364 6.286593 6.171433 5.937139 42 H 4.304574 5.236327 5.258077 4.251392 2.951239 43 H 4.680614 5.870455 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424743 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794661 29 C 6.478489 5.512617 4.953630 3.762254 2.420054 30 C 5.119996 4.128568 3.772884 2.484433 1.398625 31 C 8.822930 7.722905 6.621471 5.702798 4.228348 32 H 6.331665 7.342574 9.050859 9.478890 10.911779 33 H 5.010794 6.458566 8.787055 8.609351 9.786131 34 H 2.952530 3.073428 4.322281 4.697453 6.032237 35 H 4.929606 5.373485 6.847072 6.424848 7.131547 36 H 1.084757 2.125540 4.475280 3.907793 4.939661 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307005 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402382 41 H 4.457823 3.726089 4.039109 2.673877 2.143523 42 H 2.759960 4.148527 6.475283 6.207033 7.351388 43 H 3.057994 4.073610 6.035687 6.087524 7.361259 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398506 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247793 13.643855 12.776474 11.402035 33 H 11.074171 12.194525 12.175169 11.023500 9.775756 34 H 6.937798 8.214767 8.683222 7.987151 6.666955 35 H 8.197030 9.055389 8.979270 8.022743 7.044844 36 H 6.270531 7.329571 7.304665 6.205496 4.916359 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143763 1.082518 42 H 8.631798 9.740129 9.747531 8.640776 7.374783 43 H 8.487224 9.693057 9.916949 8.980202 7.666377 31 32 33 34 35 31 C 0.000000 32 H 15.054546 0.000000 33 H 13.461968 4.166375 0.000000 34 H 10.073528 5.610195 6.085553 0.000000 35 H 10.098079 8.024393 6.979234 4.187781 0.000000 36 H 8.618735 6.901071 4.882463 3.961573 5.184207 37 H 6.628427 9.736951 9.759680 5.032442 7.664665 38 H 4.579120 11.772940 11.295717 6.813413 8.525238 39 H 2.673591 14.052632 13.176769 8.982369 9.940557 40 H 2.673766 13.255357 11.196578 8.610328 8.216367 41 H 4.593569 10.783048 8.885560 6.287787 6.415289 42 H 11.050058 5.198643 2.576484 4.789560 6.248630 43 H 11.272370 4.796764 3.545946 4.768964 7.313758 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633881 2.243084 0.000000 39 H 8.333137 4.693645 2.450828 0.000000 40 H 6.514124 6.336646 4.950902 4.297927 0.000000 41 H 4.097684 4.789923 4.289913 4.949499 2.475388 42 H 2.495333 7.476806 8.882104 10.717021 8.887324 43 H 3.194336 6.906356 8.550908 10.577558 9.394483 41 42 43 41 H 0.000000 42 H 6.536373 0.000000 43 H 7.010176 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201977 0.0637641 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3990970019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000041 0.000034 -0.000020 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2469. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2469. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2160 360. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000911 0.000000248 -0.000000532 2 9 0.000000748 0.000002010 -0.000000481 3 9 0.000001352 -0.000000120 0.000000680 4 8 -0.000000523 0.000000039 0.000000054 5 1 -0.000000379 0.000000100 -0.000000360 6 7 0.000000783 -0.000000338 0.000000829 7 7 0.000000125 -0.000000219 0.000000057 8 7 0.000000446 -0.000000430 0.000000568 9 7 -0.000000295 -0.000000204 -0.000000103 10 7 -0.000000708 -0.000000409 0.000000332 11 6 0.000000388 0.000000224 -0.000000210 12 6 0.000000904 -0.000000261 0.000000320 13 6 0.000000355 -0.000000696 0.000000363 14 6 0.000000285 -0.000000203 0.000000086 15 6 0.000000220 0.000000332 0.000000290 16 6 0.000000495 0.000000727 -0.000000197 17 6 0.000000549 0.000001498 -0.000000205 18 6 0.000001277 0.000001196 0.000000091 19 6 0.000001555 0.000000634 0.000000419 20 6 0.000001143 0.000000401 0.000000415 21 6 0.000000054 -0.000000249 -0.000000044 22 6 -0.000000395 -0.000000140 -0.000000120 23 6 -0.000001321 -0.000000067 -0.000000444 24 6 -0.000000688 -0.000000179 -0.000000323 25 6 -0.000000759 -0.000000313 -0.000000272 26 6 -0.000001274 -0.000000145 -0.000000368 27 6 -0.000001174 -0.000000420 -0.000000641 28 6 -0.000000603 -0.000000307 -0.000000165 29 6 -0.000000163 -0.000000590 -0.000000049 30 6 -0.000000175 -0.000000154 0.000000136 31 6 -0.000000645 -0.000000602 -0.000000464 32 1 0.000000187 0.000000276 0.000000016 33 1 0.000001276 -0.000000686 0.000000831 34 1 -0.000000114 0.000000988 -0.000000365 35 1 0.000001504 0.000001561 0.000000037 36 1 0.000000423 -0.000000622 0.000000381 37 1 -0.000001548 0.000000192 -0.000000787 38 1 -0.000001559 0.000000073 -0.000000746 39 1 -0.000001544 -0.000000127 -0.000000651 40 1 0.000000193 -0.000000617 0.000000353 41 1 0.000000113 -0.000000531 0.000000292 42 1 0.000000619 -0.000000873 0.000000618 43 1 -0.000000213 -0.000000997 0.000000358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002010 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 0.000000440 RMS 0.000000066 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= 3.87D-11 DEPred=-5.12D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.05419140D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42898 0.57102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96286 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55363 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 -0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13997 0.00000 0.00001 0.00000 0.00001 3.13998 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 0.00001 0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00001 0.00000 -3.02767 D22 1.18540 -0.00000 -0.00001 0.00001 0.00000 1.18541 D23 2.25191 -0.00000 -0.00001 0.00001 0.00000 2.25191 D24 0.09528 -0.00000 -0.00001 0.00001 0.00000 0.09528 D25 -1.97483 -0.00000 -0.00001 0.00001 0.00000 -1.97483 D26 -0.00787 0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 0.00000 -0.00000 -0.00000 -0.00000 -3.12541 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 -0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 -0.00000 0.00000 -0.92361 D37 2.85956 -0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55101 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00001 0.00000 -0.00000 -0.03821 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56370 D41 2.45041 0.00000 -0.00001 0.00001 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00001 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 -0.00000 0.00000 -2.36163 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85306 0.00000 0.00001 -0.00001 0.00000 -2.85306 D48 0.30297 0.00000 0.00001 -0.00001 0.00000 0.30298 D49 -0.25773 0.00000 0.00001 -0.00001 0.00000 -0.25773 D50 2.89830 0.00000 0.00001 -0.00000 0.00000 2.89830 D51 2.32126 0.00000 0.00001 -0.00001 0.00000 2.32126 D52 -0.80590 0.00000 0.00001 -0.00001 0.00001 -0.80589 D53 0.03130 -0.00000 -0.00002 0.00001 -0.00000 0.03130 D54 3.04263 -0.00000 -0.00001 0.00001 -0.00000 3.04263 D55 -2.52023 -0.00000 -0.00001 0.00001 -0.00000 -2.52023 D56 0.49110 -0.00000 -0.00001 0.00001 -0.00000 0.49110 D57 1.19207 -0.00000 -0.00002 0.00001 -0.00000 1.19207 D58 -2.07978 -0.00000 -0.00002 0.00001 -0.00000 -2.07979 D59 -0.21469 -0.00000 -0.00001 0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00001 0.00000 -0.00000 -2.56659 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 0.00000 -0.00000 3.13318 D64 -0.20396 -0.00000 -0.00000 0.00000 -0.00000 -0.20396 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46909 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48439 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 0.00000 -0.00000 -2.48089 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00001 -0.00001 -0.00000 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09138 -0.00000 -0.00002 0.00002 0.00000 -0.09138 D76 3.02313 -0.00000 -0.00002 0.00002 0.00000 3.02313 D77 1.24752 -0.00000 -0.00001 0.00002 0.00000 1.24753 D78 -1.92115 -0.00000 -0.00001 0.00002 0.00000 -1.92115 D79 -2.68796 -0.00000 -0.00001 0.00002 0.00001 -2.68795 D80 0.42655 -0.00000 -0.00001 0.00002 0.00001 0.42656 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13559 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14004 -0.00000 -0.00001 -0.00000 -0.00001 3.14003 D84 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14143 -0.00000 -0.00005 -0.00002 -0.00007 -3.14149 D86 0.00016 -0.00000 -0.00005 -0.00002 -0.00007 0.00009 D87 -0.00051 -0.00000 -0.00005 -0.00002 -0.00007 -0.00058 D88 3.14108 -0.00000 -0.00006 -0.00002 -0.00007 3.14101 D89 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00031 -0.00000 -0.00001 -0.00000 -0.00001 0.00030 D91 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14127 0.00000 -0.00001 -0.00000 -0.00001 -3.14128 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14146 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00008 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14116 -0.00000 0.00000 0.00000 0.00001 3.14117 D100 -0.00029 -0.00000 0.00000 0.00000 0.00000 -0.00029 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14156 -0.00000 0.00000 0.00000 0.00000 3.14156 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D105 0.00014 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14152 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.306322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732489 5.276416 7.318776 2 9 0 -1.124406 7.878771 3.771846 3 9 0 3.833960 9.718386 3.960060 4 8 0 3.139065 5.677514 4.877568 5 1 0 3.376390 5.429721 3.957958 6 7 0 5.319140 7.406054 0.969643 7 7 0 4.495462 6.001704 2.519244 8 7 0 4.997222 7.112980 3.110226 9 7 0 2.016860 7.547573 8.471755 10 7 0 -0.447777 9.373987 15.437894 11 6 0 4.708844 6.227695 1.237337 12 6 0 5.478516 7.936183 2.169378 13 6 0 4.933976 7.260217 4.555020 14 6 0 3.530285 6.987438 5.059159 15 6 0 2.380755 8.044586 4.920340 16 6 0 1.044464 7.520421 4.566216 17 6 0 0.090690 8.348078 4.105508 18 6 0 0.283343 9.778631 4.194211 19 6 0 1.558838 10.217542 4.182759 20 6 0 2.589575 9.395967 4.384094 21 6 0 3.039357 7.615300 6.291262 22 6 0 2.290229 6.928030 7.363109 23 6 0 1.089595 5.482273 8.895312 24 6 0 1.333013 6.743714 9.357240 25 6 0 0.942555 7.293522 10.668594 26 6 0 0.247005 6.522269 11.606568 27 6 0 -0.112708 7.051916 12.832790 28 6 0 0.221267 8.374074 13.142918 29 6 0 0.915850 9.154803 12.215067 30 6 0 1.270436 8.614405 10.990950 31 6 0 -0.149007 8.927378 14.412647 32 1 0 4.414194 5.518386 0.477249 33 1 0 5.925187 8.892173 2.399005 34 1 0 0.837590 6.466797 4.694206 35 1 0 -0.579293 10.398843 4.431607 36 1 0 3.646375 8.420454 6.691203 37 1 0 0.579865 4.667475 9.386912 38 1 0 -0.019623 5.495925 11.383336 39 1 0 -0.651327 6.446354 13.552252 40 1 0 1.174523 10.179455 12.455711 41 1 0 1.808397 9.212786 10.266807 42 1 0 5.278508 8.256923 4.810754 43 1 0 5.595320 6.522876 5.016512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245456 0.000000 3 F 5.952163 5.291975 0.000000 4 O 2.845845 4.923956 4.201589 0.000000 5 H 3.744464 5.127343 4.313006 0.981533 0.000000 6 N 7.596770 7.042378 4.061432 4.797130 4.075561 7 N 5.585300 6.056014 4.040701 2.739819 1.910337 8 N 5.634124 6.204716 2.977169 2.938845 2.485781 9 N 2.562886 5.662719 5.326319 4.204122 5.167977 10 N 9.352204 11.780923 12.255307 11.749460 12.726759 11 C 6.837216 6.570890 4.512601 4.002273 3.132727 12 C 6.900970 6.794835 3.014524 4.231892 3.728312 13 C 4.671545 6.140029 2.758008 2.414682 2.476544 14 C 3.356418 4.910987 2.959444 1.379105 1.913847 15 C 3.719611 3.692247 2.415688 2.485939 2.958882 16 C 3.617392 2.337399 3.602744 2.807241 3.190436 17 C 4.738744 1.344633 3.988855 4.125600 4.397090 18 C 5.668586 2.402003 3.558839 5.043935 5.341888 19 C 5.854868 3.583085 2.339857 4.857132 5.126135 20 C 5.130073 4.058372 1.353607 3.791088 4.065929 21 C 2.869506 4.873786 3.238652 2.400726 3.214756 22 C 1.743808 5.045870 4.663682 2.908990 3.875529 23 C 1.714979 6.074117 7.059242 4.514500 5.441475 24 C 2.543203 6.206761 6.650786 4.946319 5.920660 25 C 3.989234 7.223571 7.697053 6.400947 7.377665 26 C 4.705738 8.068688 9.030531 7.372725 8.335943 27 C 6.079597 9.154667 10.070332 8.703365 9.673053 28 C 6.767563 9.480145 9.959096 9.170659 10.148276 29 C 6.299401 8.779458 8.773718 8.418617 9.386711 30 C 4.984027 7.641458 7.564644 7.034951 8.002514 31 C 8.197106 10.736741 11.213665 10.596733 11.574219 32 H 7.352318 6.863081 5.486952 4.584112 3.633213 33 H 7.406522 7.253167 2.737289 4.923391 4.573322 34 H 3.017651 2.587246 4.482191 2.439955 2.839559 35 H 6.318175 2.661428 4.490231 6.026277 6.368983 36 H 3.733870 5.619290 3.029679 3.327214 4.060542 37 H 2.444696 6.689239 8.096392 5.282411 6.154276 38 H 4.431560 8.051911 9.369328 7.234314 8.165385 39 H 6.775511 9.896057 11.083056 9.497806 10.454975 40 H 7.123147 9.272957 8.914105 9.030789 9.980982 41 H 4.918501 7.250203 6.643311 6.581240 7.521420 42 H 5.267622 6.497664 2.224022 3.351870 3.512604 43 H 4.666428 6.967234 3.798653 2.601370 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197973 6.630654 6.149588 0.000000 10 N 15.699056 14.237255 13.664976 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200975 14.602799 13 C 3.608953 2.433214 1.453653 4.892132 12.323483 14 C 4.483233 2.890399 2.442540 3.774920 11.368321 15 C 4.964859 3.796131 3.315162 3.604441 10.972094 16 C 5.587599 4.290219 4.232045 4.024864 11.129055 17 C 6.169096 5.236766 5.156559 4.838910 11.391462 18 C 6.433211 5.900223 5.522804 5.126410 11.274691 19 C 5.689327 5.400401 4.755114 5.072869 11.463688 20 C 4.802994 4.316375 3.554087 4.522558 11.463527 21 C 5.793170 4.353396 3.768893 2.409281 9.945549 22 C 7.090783 5.402237 5.044703 1.299100 8.870261 23 C 9.187285 7.247344 7.169099 2.303191 7.766230 24 C 9.310192 7.570328 7.251757 1.377650 6.860313 25 C 10.641278 8.983533 8.579152 2.458612 5.385868 26 C 11.817436 10.044892 9.751992 3.743086 4.826393 27 C 13.052380 11.344929 10.983778 4.878459 3.505831 28 C 13.233064 11.694415 11.182800 5.072181 2.591208 29 C 12.202731 10.805770 10.184536 4.219929 3.506298 30 C 10.875601 9.433812 8.845848 2.835775 4.827477 31 C 14.592100 13.098996 12.550714 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196460 33 H 2.149166 3.226977 2.128962 7.345833 14.521000 34 H 5.902446 4.280982 4.497676 4.102272 11.204050 35 H 7.465487 6.981770 6.606093 5.585028 11.054681 36 H 6.046767 4.896585 4.044462 2.566633 9.704427 37 H 10.040466 8.017290 8.055454 3.346257 7.734448 38 H 11.857317 9.960619 9.809585 4.102905 5.626910 39 H 13.960284 12.182546 11.890601 5.843231 3.488283 40 H 12.521955 11.278991 10.552459 4.848530 3.489133 41 H 10.100834 8.806594 8.111377 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954236 12.123294 43 H 4.151316 2.778067 2.083236 5.078788 12.379542 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720762 4.144353 2.695854 1.567881 0.000000 16 C 5.116664 5.057520 3.898221 2.589666 1.478454 17 C 5.835218 5.739941 4.984267 3.819895 2.449583 18 C 6.398227 5.872341 5.301035 4.368240 2.816613 19 C 5.875111 4.962074 4.502877 3.884359 2.437480 20 C 4.942806 3.921979 3.175981 2.672388 1.468807 21 C 5.500436 4.800249 2.594263 1.467413 1.580338 22 C 6.623084 6.177086 3.871060 2.617146 2.687380 23 C 8.502893 8.397767 6.064527 4.789422 4.902341 24 C 8.808821 8.382872 6.024536 4.833313 4.740898 25 C 10.211245 9.655291 7.301256 6.185128 5.972851 26 C 11.292287 10.882483 8.499212 7.339270 7.181643 27 C 12.584960 12.072782 9.697107 8.585156 8.355215 28 C 12.903029 12.175755 9.859123 8.844180 8.507805 29 C 11.977701 11.100398 8.855006 7.920844 7.522738 30 C 10.613764 9.797349 7.528383 6.552868 6.197565 31 C 14.299503 13.511074 11.215567 10.236615 9.863210 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054625 4.431538 34 H 5.195548 5.483799 4.174837 2.766743 2.218539 35 H 7.454276 6.919496 6.345261 5.377744 3.813564 36 H 5.973415 4.902873 2.750880 2.174989 2.208852 37 H 9.268135 9.315259 7.001984 5.728583 5.882037 38 H 11.217628 11.003700 8.618397 7.404166 7.350361 39 H 13.432660 13.014007 10.621119 9.482156 9.287506 40 H 12.408052 11.373886 9.223685 8.393305 7.924297 41 H 9.942569 8.981528 6.797520 5.919178 5.502454 42 H 4.148686 2.668285 1.085139 2.174759 2.907588 43 H 3.892959 3.180763 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742875 4.083287 3.661882 2.647709 22 C 3.118568 4.179291 4.711202 4.633621 3.880057 23 C 4.785097 5.670350 6.419429 6.697097 6.157761 24 C 4.862144 5.630101 6.080246 6.236483 5.774562 25 C 6.107446 6.701631 6.966201 7.141131 6.828461 26 C 7.155335 7.721653 8.096187 8.395766 8.118491 27 C 8.360311 8.825353 9.067352 9.361532 9.174822 28 C 8.658302 9.038391 9.058476 9.245102 9.130725 29 C 7.822575 8.191255 8.069904 8.127781 8.011470 30 C 6.521125 6.990854 6.966019 7.000334 6.782441 31 C 10.017790 10.326188 10.262942 10.451404 10.406309 32 H 5.664174 6.313802 7.002101 6.630681 5.798992 33 H 5.513616 6.103240 5.986566 4.899325 3.914166 34 H 1.081343 2.107995 3.394912 3.853552 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397039 4.403362 3.725537 2.718676 37 H 5.620878 6.455955 7.292186 7.671039 7.171175 38 H 7.190549 7.817526 8.373581 8.754056 8.426602 39 H 9.207506 9.664787 9.977505 10.338959 10.161632 40 H 8.326555 8.617107 8.319089 8.281961 8.232085 41 H 5.995367 6.454443 6.286683 6.171503 5.937179 42 H 4.304574 5.236328 5.258078 4.251393 2.951240 43 H 4.680614 5.870454 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794661 29 C 6.478489 5.512616 4.953629 3.762254 2.420054 30 C 5.119996 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050859 9.478889 10.911778 33 H 5.010797 6.458568 8.787057 8.609354 9.786134 34 H 2.952528 3.073425 4.322277 4.697447 6.032230 35 H 4.929610 5.373491 6.847080 6.424853 7.131553 36 H 1.084757 2.125540 4.475280 3.907794 4.939662 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402382 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759960 4.148528 6.475283 6.207034 7.351389 43 H 3.057994 4.073609 6.035686 6.087524 7.361260 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247790 13.643854 12.776475 11.402037 33 H 11.074178 12.194531 12.175171 11.023498 9.775754 34 H 6.937768 8.214741 8.683219 7.987168 6.666975 35 H 8.196991 9.055357 8.979283 8.022801 7.044905 36 H 6.270538 7.329577 7.304666 6.205491 4.916353 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631810 9.740139 9.747531 8.640765 7.374771 43 H 8.487244 9.693073 9.916948 8.980183 7.666356 31 32 33 34 35 31 C 0.000000 32 H 15.054545 0.000000 33 H 13.461971 4.166375 0.000000 34 H 10.073526 5.610197 6.085560 0.000000 35 H 10.098094 8.024383 6.979240 4.187780 0.000000 36 H 8.618735 6.901070 4.882465 3.961571 5.184213 37 H 6.628427 9.736951 9.759682 5.032442 7.664677 38 H 4.579120 11.772934 11.295728 6.813359 8.525161 39 H 2.673591 14.052627 13.176778 8.982331 9.940499 40 H 2.673766 13.255361 11.196573 8.610361 8.216461 41 H 4.593569 10.783052 8.885553 6.287829 6.415399 42 H 11.050057 5.198643 2.576484 4.789560 6.248632 43 H 11.272368 4.796766 3.545944 4.768964 7.313759 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633892 2.243083 0.000000 39 H 8.333145 4.693644 2.450829 0.000000 40 H 6.514115 6.336645 4.950902 4.297927 0.000000 41 H 4.097670 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882124 10.717037 8.887305 43 H 3.194335 6.906352 8.550945 10.577585 9.394451 41 42 43 41 H 0.000000 42 H 6.536348 0.000000 43 H 7.010135 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201977 0.0637641 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3989583605 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000052 -0.000038 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2827 2678. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000977 0.000000184 -0.000000528 2 9 0.000000634 0.000001934 -0.000000499 3 9 0.000001380 -0.000000095 0.000000693 4 8 -0.000000492 -0.000000021 -0.000000099 5 1 -0.000000392 0.000000086 -0.000000267 6 7 0.000000811 -0.000000237 0.000000658 7 7 0.000000080 -0.000000216 0.000000059 8 7 0.000000467 -0.000000387 0.000000466 9 7 -0.000000225 -0.000000227 -0.000000036 10 7 -0.000000650 -0.000000525 0.000000034 11 6 0.000000404 0.000000149 -0.000000038 12 6 0.000000881 -0.000000360 0.000000433 13 6 0.000000254 -0.000000708 0.000000396 14 6 0.000000193 -0.000000091 0.000000103 15 6 0.000000311 0.000000185 0.000000154 16 6 0.000000412 0.000000841 -0.000000171 17 6 0.000000756 0.000001417 -0.000000162 18 6 0.000001303 0.000001240 0.000000091 19 6 0.000001504 0.000000726 0.000000411 20 6 0.000001116 0.000000344 0.000000421 21 6 0.000000061 -0.000000255 0.000000095 22 6 -0.000000355 -0.000000157 -0.000000145 23 6 -0.000001245 0.000000011 -0.000000531 24 6 -0.000000726 -0.000000147 -0.000000301 25 6 -0.000000737 -0.000000250 -0.000000254 26 6 -0.000001229 -0.000000118 -0.000000473 27 6 -0.000001172 -0.000000304 -0.000000535 28 6 -0.000000643 -0.000000376 -0.000000178 29 6 -0.000000185 -0.000000521 0.000000030 30 6 -0.000000210 -0.000000330 0.000000076 31 6 -0.000000679 -0.000000493 -0.000000161 32 1 0.000000193 0.000000300 -0.000000000 33 1 0.000001254 -0.000000681 0.000000845 34 1 -0.000000100 0.000000995 -0.000000407 35 1 0.000001519 0.000001578 0.000000061 36 1 0.000000378 -0.000000565 0.000000376 37 1 -0.000001561 0.000000179 -0.000000799 38 1 -0.000001542 0.000000039 -0.000000740 39 1 -0.000001514 -0.000000129 -0.000000649 40 1 0.000000159 -0.000000631 0.000000339 41 1 0.000000103 -0.000000499 0.000000257 42 1 0.000000616 -0.000000859 0.000000623 43 1 -0.000000154 -0.000001025 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000033 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.09D-11 DEPred=-2.31D-11 R= 4.73D-01 Trust test= 4.73D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.08828241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86421 0.13579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10822 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 -0.00000 0.00000 0.00000 3.13998 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 -0.00000 -0.00000 -0.00001 -0.00001 2.25190 D24 0.09528 -0.00000 -0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12541 0.00000 0.00000 0.00000 0.00000 -3.12541 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00001 0.00001 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00001 0.00001 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00001 0.00001 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85306 0.00000 -0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 -0.00000 0.00001 0.00001 0.30299 D49 -0.25773 0.00000 -0.00000 0.00001 0.00001 -0.25772 D50 2.89830 0.00000 -0.00000 0.00001 0.00001 2.89831 D51 2.32126 0.00000 -0.00000 0.00001 0.00001 2.32127 D52 -0.80589 0.00000 -0.00000 0.00001 0.00001 -0.80588 D53 0.03130 -0.00000 0.00000 -0.00002 -0.00002 0.03128 D54 3.04263 -0.00000 0.00000 -0.00001 -0.00001 3.04262 D55 -2.52023 -0.00000 0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19207 -0.00000 0.00000 -0.00002 -0.00002 1.19205 D58 -2.07979 -0.00000 0.00000 -0.00002 -0.00002 -2.07980 D59 -0.21469 -0.00000 0.00000 -0.00001 -0.00001 -0.21470 D60 -2.56659 -0.00000 0.00000 -0.00001 -0.00001 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20396 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00000 0.00001 0.00001 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09138 -0.00000 -0.00000 -0.00002 -0.00002 -0.09140 D76 3.02313 -0.00000 -0.00000 -0.00002 -0.00002 3.02311 D77 1.24753 -0.00000 -0.00000 -0.00002 -0.00002 1.24751 D78 -1.92115 -0.00000 -0.00000 -0.00002 -0.00002 -1.92116 D79 -2.68795 -0.00000 -0.00000 -0.00002 -0.00002 -2.68797 D80 0.42656 -0.00000 -0.00000 -0.00002 -0.00002 0.42654 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14149 0.00000 0.00001 0.00000 0.00001 -3.14148 D86 0.00009 0.00000 0.00001 0.00000 0.00001 0.00010 D87 -0.00058 0.00000 0.00001 -0.00000 0.00001 -0.00057 D88 3.14101 -0.00000 0.00001 -0.00000 0.00001 3.14101 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14128 D93 -3.14146 0.00000 -0.00000 0.00000 0.00000 -3.14146 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00029 -0.00000 -0.00000 -0.00000 -0.00000 -0.00029 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14156 -0.00000 -0.00000 -0.00000 -0.00000 3.14156 D104 0.00018 -0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.442189D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732450 5.276431 7.318766 2 9 0 -1.124395 7.878755 3.771780 3 9 0 3.833963 9.718392 3.960082 4 8 0 3.139061 5.677518 4.877575 5 1 0 3.376393 5.429722 3.957968 6 7 0 5.319145 7.406058 0.969659 7 7 0 4.495477 6.001701 2.519258 8 7 0 4.997227 7.112982 3.110241 9 7 0 2.016847 7.547578 8.471757 10 7 0 -0.447725 9.373969 15.437924 11 6 0 4.708859 6.227693 1.237352 12 6 0 5.478515 7.936189 2.169393 13 6 0 4.933972 7.260220 4.555034 14 6 0 3.530278 6.987443 5.059164 15 6 0 2.380745 8.044588 4.920333 16 6 0 1.044462 7.520418 4.566192 17 6 0 0.090694 8.348068 4.105460 18 6 0 0.283341 9.778622 4.194154 19 6 0 1.558835 10.217540 4.182724 20 6 0 2.589569 9.395968 4.384087 21 6 0 3.039337 7.615308 6.291261 22 6 0 2.290206 6.928039 7.363106 23 6 0 1.089563 5.482284 8.895305 24 6 0 1.332996 6.743721 9.357240 25 6 0 0.942552 7.293523 10.668600 26 6 0 0.247009 6.522268 11.606577 27 6 0 -0.112690 7.051910 12.832805 28 6 0 0.221291 8.374066 13.142936 29 6 0 0.915866 9.154797 12.215082 30 6 0 1.270440 8.614405 10.990958 31 6 0 -0.148968 8.927365 14.412671 32 1 0 4.414217 5.518381 0.477264 33 1 0 5.925177 8.892182 2.399020 34 1 0 0.837587 6.466795 4.694189 35 1 0 -0.579303 10.398834 4.431524 36 1 0 3.646351 8.420464 6.691203 37 1 0 0.579827 4.667488 9.386903 38 1 0 -0.019623 5.495925 11.383343 39 1 0 -0.651303 6.446345 13.552270 40 1 0 1.174544 10.179448 12.455728 41 1 0 1.808394 9.212787 10.266813 42 1 0 5.278504 8.256926 4.810770 43 1 0 5.595311 6.522879 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245452 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845846 4.923949 4.201588 0.000000 5 H 3.744464 5.127331 4.313011 0.981533 0.000000 6 N 7.596766 7.042339 4.061439 4.797127 4.075559 7 N 5.585303 6.055997 4.040713 2.739821 1.910339 8 N 5.634126 6.204699 2.977175 2.938845 2.485781 9 N 2.562885 5.662761 5.326308 4.204121 5.167976 10 N 9.352204 11.781021 12.255299 11.749457 12.726758 11 C 6.837215 6.570858 4.512613 4.002272 3.132726 12 C 6.900968 6.794804 3.014526 4.231890 3.728310 13 C 4.671550 6.140023 2.758006 2.414681 2.476543 14 C 3.356419 4.910985 2.959441 1.379104 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958883 16 C 3.617384 2.337399 3.602746 2.807238 3.190431 17 C 4.738740 1.344633 3.988858 4.125596 4.397080 18 C 5.668584 2.402002 3.558839 5.043932 5.341880 19 C 5.854866 3.583086 2.339857 4.857131 5.126132 20 C 5.130067 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238640 2.400725 3.214755 22 C 1.743808 5.045888 4.663671 2.908989 3.875528 23 C 1.714979 6.074141 7.059233 4.514500 5.441475 24 C 2.543202 6.206805 6.650776 4.946317 5.920659 25 C 3.989234 7.223634 7.697043 6.400945 7.377664 26 C 4.705738 8.068758 9.030523 7.372723 8.335942 27 C 6.079597 9.154747 10.070324 8.703362 9.673052 28 C 6.767562 9.480230 9.959087 9.170656 10.148274 29 C 6.299401 8.779539 8.773708 8.418615 9.386709 30 C 4.984027 7.641528 7.564633 7.034949 8.002512 31 C 8.197106 10.736834 11.213657 10.596730 11.574217 32 H 7.352317 6.863047 5.486967 4.584112 3.633213 33 H 7.406519 7.253135 2.737282 4.923388 4.573320 34 H 3.017640 2.587246 4.482195 2.439953 2.839556 35 H 6.318179 2.661425 4.490231 6.026277 6.368976 36 H 3.733872 5.619297 3.029660 3.327213 4.060541 37 H 2.444696 6.689261 8.096383 5.282411 6.154276 38 H 4.431560 8.051974 9.369320 7.234312 8.165384 39 H 6.775511 9.896140 11.083049 9.497804 10.454974 40 H 7.123146 9.273039 8.914095 9.030786 9.980980 41 H 4.918501 7.250265 6.643299 6.581237 7.521418 42 H 5.267627 6.497663 2.224017 3.351869 3.512603 43 H 4.666435 6.967227 3.798649 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149585 0.000000 10 N 15.699050 14.237253 13.664968 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602789 13 C 3.608953 2.433214 1.453653 4.892127 12.323469 14 C 4.483229 2.890401 2.442540 3.774919 11.368319 15 C 4.964851 3.796135 3.315162 3.604449 10.972111 16 C 5.587580 4.290215 4.232039 4.024886 11.129098 17 C 6.169063 5.236754 5.156546 4.838946 11.391537 18 C 6.433176 5.900212 5.522791 5.126450 11.274776 19 C 5.689302 5.400396 4.755106 5.072895 11.463744 20 C 4.802983 4.316378 3.554085 4.522566 11.463549 21 C 5.793165 4.353398 3.768893 2.409281 9.945549 22 C 7.090778 5.402238 5.044703 1.299100 8.870261 23 C 9.187281 7.247346 7.169099 2.303191 7.766230 24 C 9.310187 7.570328 7.251754 1.377650 6.860313 25 C 10.641273 8.983533 8.579148 2.458612 5.385868 26 C 11.817432 10.044891 9.751987 3.743086 4.826393 27 C 13.052375 11.344928 10.983772 4.878459 3.505831 28 C 13.233058 11.694414 11.182793 5.072181 2.591208 29 C 12.202725 10.805768 10.184530 4.219928 3.506298 30 C 10.875595 9.433811 8.845842 2.835775 4.827477 31 C 14.592095 13.098994 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345825 14.520986 34 H 5.902432 4.280981 4.497672 4.102288 11.204085 35 H 7.465448 6.981757 6.606080 5.585081 11.054795 36 H 6.046762 4.896586 4.044461 2.566629 9.704419 37 H 10.040462 8.017292 8.055454 3.346257 7.734448 38 H 11.857313 9.960619 9.809581 4.102905 5.626911 39 H 13.960279 12.182545 11.890596 5.843231 3.488283 40 H 12.521949 11.278989 10.552452 4.848529 3.489133 41 H 10.100827 8.806593 8.111372 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123279 43 H 4.151319 2.778062 2.083235 5.078779 12.379517 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611997 1.516216 0.000000 15 C 4.720759 4.144345 2.695857 1.567883 0.000000 16 C 5.116651 5.057504 3.898220 2.589665 1.478453 17 C 5.835193 5.739914 4.984262 3.819894 2.449582 18 C 6.398201 5.872312 5.301033 4.368240 2.816614 19 C 5.875095 4.962052 4.502877 3.884361 2.437482 20 C 4.942802 3.921968 3.175983 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687382 23 C 8.502893 8.397764 6.064527 4.789423 4.902342 24 C 8.808820 8.382867 6.024532 4.833312 4.740905 25 C 10.211244 9.655284 7.301249 6.185126 5.972861 26 C 11.292286 10.882476 8.499204 7.339269 7.181654 27 C 12.584959 12.072775 9.697097 8.585154 8.355229 28 C 12.903027 12.175746 9.859111 8.844178 8.507820 29 C 11.977700 11.100389 8.854995 7.920842 7.522752 30 C 10.613763 9.797341 7.528374 6.552866 6.197577 31 C 14.299502 13.511064 11.215555 10.236613 9.863226 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079888 2.879963 4.054620 4.431527 34 H 5.195541 5.483788 4.174837 2.766743 2.218538 35 H 7.454247 6.919466 6.345262 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001985 5.728584 5.882037 38 H 11.217627 11.003694 8.618390 7.404165 7.350371 39 H 13.432660 13.014000 10.621108 9.482154 9.287520 40 H 12.408050 11.373877 9.223673 8.393303 7.924312 41 H 9.942567 8.981520 6.797512 5.919176 5.502465 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892959 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083296 3.661888 2.647708 22 C 3.118576 4.179306 4.711220 4.633632 3.880058 23 C 4.785106 5.670368 6.419450 6.697109 6.157762 24 C 4.862165 5.630137 6.080285 6.236508 5.774569 25 C 6.107474 6.701682 6.966257 7.141167 6.828473 26 C 7.155365 7.721706 8.096245 8.395803 8.118505 27 C 8.360346 8.825415 9.067420 9.361576 9.174838 28 C 8.658340 9.038457 9.058550 9.245151 9.130743 29 C 7.822611 8.191318 8.069978 8.127829 8.011488 30 C 6.521157 6.990910 6.966084 7.000376 6.782455 31 C 10.017830 10.326259 10.263023 10.451457 10.406329 32 H 5.664162 6.313777 7.002075 6.630666 5.798989 33 H 5.513598 6.103212 5.986535 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725543 2.718673 37 H 5.620884 6.455971 7.292204 7.671049 7.171175 38 H 7.190576 7.817575 8.373633 8.754090 8.426613 39 H 9.207542 9.664850 9.977573 10.339004 10.161649 40 H 8.326592 8.617173 8.319166 8.282012 8.232104 41 H 5.995396 6.454495 6.286744 6.171543 5.937193 42 H 4.304576 5.236329 5.258082 4.251398 2.951245 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342572 9.050858 9.478889 10.911779 33 H 5.010791 6.458562 8.787052 8.609346 9.786124 34 H 2.952529 3.073429 4.322283 4.697463 6.032253 35 H 4.929624 5.373516 6.847110 6.424906 7.131628 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759963 4.148528 6.475283 6.207029 7.351381 43 H 3.057996 4.073609 6.035685 6.087517 7.361247 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643856 12.776476 11.402038 33 H 11.074169 12.194520 12.175159 11.023486 9.775743 34 H 6.937793 8.214770 8.683250 7.987197 6.667000 35 H 8.197070 9.055449 8.979384 8.022901 7.044992 36 H 6.270533 7.329571 7.304659 6.205484 4.916346 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631800 9.740127 9.747518 8.640753 7.374761 43 H 8.487229 9.693054 9.916927 8.980164 7.666341 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461958 4.166375 0.000000 34 H 10.073559 5.610190 6.085547 0.000000 35 H 10.098203 8.024352 6.979207 4.187780 0.000000 36 H 8.618728 6.901068 4.882459 3.961571 5.184231 37 H 6.628427 9.736951 9.759678 5.032445 7.664704 38 H 4.579120 11.772935 11.295719 6.813382 8.525230 39 H 2.673591 14.052629 13.176767 8.982361 9.940591 40 H 2.673766 13.255362 11.196560 8.610390 8.216566 41 H 4.593569 10.783052 8.885542 6.287851 6.415481 42 H 11.050043 5.198644 2.576485 4.789563 6.248640 43 H 11.272345 4.796764 3.545952 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633888 2.243083 0.000000 39 H 8.333139 4.693644 2.450829 0.000000 40 H 6.514108 6.336645 4.950902 4.297927 0.000000 41 H 4.097663 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882116 10.717025 8.887292 43 H 3.194340 6.906352 8.550931 10.577565 9.394431 41 42 43 41 H 0.000000 42 H 6.536339 0.000000 43 H 7.010122 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982973164 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000025 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1958 718. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001026 -0.000000023 -0.000000454 2 9 0.000000726 0.000001932 -0.000000393 3 9 0.000001282 -0.000000151 0.000000647 4 8 -0.000000401 -0.000000015 -0.000000332 5 1 -0.000000425 0.000000050 -0.000000154 6 7 0.000000954 -0.000000035 0.000000212 7 7 0.000000052 0.000000062 0.000000083 8 7 0.000000364 -0.000000515 0.000000205 9 7 -0.000000336 -0.000000216 0.000000022 10 7 -0.000000653 -0.000000606 -0.000000231 11 6 0.000000285 -0.000000097 0.000000405 12 6 0.000000913 -0.000000524 0.000000846 13 6 0.000000190 -0.000000648 0.000000357 14 6 -0.000000066 -0.000000252 0.000000117 15 6 0.000000841 0.000000309 0.000000117 16 6 0.000000198 0.000000966 -0.000000262 17 6 0.000000582 0.000001398 -0.000000287 18 6 0.000001393 0.000001292 0.000000159 19 6 0.000001370 0.000000744 0.000000425 20 6 0.000001173 0.000000374 0.000000342 21 6 0.000000180 -0.000000210 0.000000178 22 6 -0.000000297 -0.000000141 -0.000000081 23 6 -0.000001057 0.000000131 -0.000000603 24 6 -0.000000768 -0.000000152 -0.000000310 25 6 -0.000000694 -0.000000190 -0.000000262 26 6 -0.000001142 -0.000000108 -0.000000550 27 6 -0.000001156 -0.000000016 -0.000000369 28 6 -0.000000741 -0.000000410 -0.000000106 29 6 -0.000000280 -0.000000508 0.000000231 30 6 -0.000000261 -0.000000510 0.000000034 31 6 -0.000000600 -0.000000512 -0.000000131 32 1 0.000000192 0.000000327 -0.000000075 33 1 0.000001253 -0.000000639 0.000000847 34 1 -0.000000096 0.000000846 -0.000000439 35 1 0.000001579 0.000001550 0.000000148 36 1 0.000000356 -0.000000532 0.000000419 37 1 -0.000001580 0.000000167 -0.000000823 38 1 -0.000001580 0.000000018 -0.000000756 39 1 -0.000001535 -0.000000114 -0.000000699 40 1 0.000000158 -0.000000681 0.000000318 41 1 0.000000148 -0.000000483 0.000000238 42 1 0.000000597 -0.000000852 0.000000627 43 1 -0.000000092 -0.000001026 0.000000342 ------------------------------------------------------------------- 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 0.000000213 RMS 0.000000058 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= 3.14D-11 DEPred=-9.44D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.80310624D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178886D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00001 -0.00001 2.96286 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03179 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00001 -0.00001 2.08076 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14652 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00785 D4 3.13998 -0.00000 0.00000 0.00001 0.00001 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00001 0.00001 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00525 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01007 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87103 D21 -3.02768 0.00000 0.00000 0.00002 0.00002 -3.02766 D22 1.18540 0.00000 0.00000 0.00002 0.00002 1.18541 D23 2.25190 0.00000 0.00000 0.00002 0.00002 2.25192 D24 0.09527 0.00000 0.00000 0.00003 0.00003 0.09529 D25 -1.97484 0.00000 0.00000 0.00003 0.00003 -1.97482 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12541 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00001 -0.00001 -1.35013 D32 -2.65867 0.00000 0.00000 -0.00001 -0.00001 -2.65868 D33 -3.01868 -0.00000 0.00000 -0.00001 -0.00001 -3.01868 D34 0.76449 0.00000 0.00000 -0.00001 -0.00001 0.76448 D35 -0.54406 0.00000 0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00001 -0.00001 -0.92361 D37 2.85957 0.00000 0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 0.00000 0.00000 -0.00001 -0.00001 1.55101 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56370 D41 2.45041 0.00000 0.00000 0.00001 0.00001 2.45042 D42 -0.07508 0.00000 0.00000 0.00001 0.00001 -0.07507 D43 0.10046 -0.00000 0.00000 -0.00001 -0.00001 0.10045 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00002 -0.00002 -2.85306 D48 0.30299 -0.00000 0.00000 -0.00002 -0.00002 0.30297 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32127 -0.00000 0.00000 -0.00002 -0.00002 2.32125 D52 -0.80588 -0.00000 0.00000 -0.00002 -0.00002 -0.80590 D53 0.03128 0.00000 0.00000 0.00003 0.00003 0.03130 D54 3.04262 0.00000 0.00000 0.00002 0.00002 3.04264 D55 -2.52024 0.00000 0.00000 0.00002 0.00002 -2.52022 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49111 D57 1.19205 0.00000 0.00000 0.00003 0.00003 1.19208 D58 -2.07980 0.00000 0.00000 0.00002 0.00002 -2.07978 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00001 0.00001 0.46909 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48439 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25719 D72 2.69569 -0.00000 0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00001 -0.00001 -0.24019 D75 -0.09140 0.00000 0.00000 0.00004 0.00004 -0.09136 D76 3.02311 0.00000 0.00000 0.00004 0.00004 3.02315 D77 1.24751 0.00000 0.00000 0.00003 0.00003 1.24755 D78 -1.92116 0.00000 0.00000 0.00003 0.00003 -1.92113 D79 -2.68797 -0.00000 0.00000 0.00003 0.00003 -2.68794 D80 0.42654 0.00000 0.00000 0.00003 0.00003 0.42657 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00001 -0.00001 3.14002 D84 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D85 -3.14148 -0.00000 0.00000 -0.00008 -0.00008 -3.14156 D86 0.00010 -0.00000 0.00000 -0.00008 -0.00008 0.00002 D87 -0.00057 -0.00000 0.00000 -0.00008 -0.00008 -0.00065 D88 3.14101 0.00000 0.00000 -0.00008 -0.00008 3.14093 D89 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D93 -3.14146 -0.00000 0.00000 0.00000 0.00000 -3.14146 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00001 0.00001 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.471501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732538 5.276402 7.318793 2 9 0 -1.124417 7.878747 3.771893 3 9 0 3.833940 9.718387 3.960040 4 8 0 3.139082 5.677513 4.877568 5 1 0 3.376400 5.429721 3.957956 6 7 0 5.319132 7.406061 0.969630 7 7 0 4.495457 6.001714 2.519234 8 7 0 4.997218 7.112990 3.110213 9 7 0 2.016869 7.547573 8.471754 10 7 0 -0.447810 9.374002 15.437873 11 6 0 4.708835 6.227703 1.237327 12 6 0 5.478512 7.936191 2.169363 13 6 0 4.933979 7.260228 4.555008 14 6 0 3.530294 6.987440 5.059155 15 6 0 2.380758 8.044580 4.920345 16 6 0 1.044465 7.520407 4.566234 17 6 0 0.090680 8.348059 4.105541 18 6 0 0.283327 9.778614 4.194246 19 6 0 1.558819 10.217530 4.182777 20 6 0 2.589563 9.395962 4.384096 21 6 0 3.039371 7.615299 6.291262 22 6 0 2.290252 6.928025 7.363113 23 6 0 1.089636 5.482261 8.895324 24 6 0 1.333030 6.743711 9.357242 25 6 0 0.942559 7.293523 10.668591 26 6 0 0.246944 6.522294 11.606536 27 6 0 -0.112778 7.051944 12.832753 28 6 0 0.221252 8.374083 13.142905 29 6 0 0.915897 9.154789 12.215083 30 6 0 1.270493 8.614388 10.990969 31 6 0 -0.149032 8.927390 14.412630 32 1 0 4.414183 5.518393 0.477240 33 1 0 5.925184 8.892181 2.398988 34 1 0 0.837599 6.466782 4.694225 35 1 0 -0.579309 10.398821 4.431658 36 1 0 3.646388 8.420456 6.691200 37 1 0 0.579923 4.667457 9.386932 38 1 0 -0.019732 5.495967 11.383282 39 1 0 -0.651447 6.446400 13.552192 40 1 0 1.174611 10.179427 12.455745 41 1 0 1.808501 9.212752 10.266847 42 1 0 5.278505 8.256938 4.810739 43 1 0 5.595332 6.522893 5.016497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245463 0.000000 3 F 5.952170 5.291973 0.000000 4 O 2.845844 4.923959 4.201589 0.000000 5 H 3.744464 5.127348 4.313003 0.981533 0.000000 6 N 7.596773 7.042402 4.061428 4.797132 4.075563 7 N 5.585298 6.056021 4.040691 2.739817 1.910336 8 N 5.634122 6.204726 2.977165 2.938845 2.485782 9 N 2.562886 5.662689 5.326324 4.204124 5.167978 10 N 9.352203 11.780860 12.255310 11.749462 12.726760 11 C 6.837217 6.570906 4.512592 4.002273 3.132727 12 C 6.900972 6.794856 3.014525 4.231895 3.728314 13 C 4.671541 6.140033 2.758010 2.414682 2.476546 14 C 3.356417 4.910988 2.959447 1.379105 1.913847 15 C 3.719617 3.692248 2.415689 2.485939 2.958881 16 C 3.617400 2.337399 3.602742 2.807242 3.190437 17 C 4.738751 1.344633 3.988854 4.125603 4.397093 18 C 5.668590 2.402003 3.558839 5.043937 5.341891 19 C 5.854872 3.583084 2.339857 4.857132 5.126135 20 C 5.130079 4.058372 1.353607 3.791088 4.065928 21 C 2.869506 4.873783 3.238659 2.400727 3.214756 22 C 1.743808 5.045860 4.663689 2.908991 3.875530 23 C 1.714979 6.074102 7.059248 4.514501 5.441476 24 C 2.543203 6.206728 6.650792 4.946320 5.920661 25 C 3.989234 7.223525 7.697057 6.400948 7.377666 26 C 4.705739 8.068595 9.030528 7.372728 8.335945 27 C 6.079597 9.154573 10.070329 8.703368 9.673055 28 C 6.767562 9.480087 9.959100 9.170661 10.148277 29 C 6.299401 8.779443 8.773730 8.418618 9.386711 30 C 4.984026 7.641454 7.564657 7.034951 8.002514 31 C 8.197106 10.736680 11.213668 10.596735 11.574220 32 H 7.352320 6.863097 5.486941 4.584112 3.633213 33 H 7.406524 7.253192 2.737298 4.923395 4.573325 34 H 3.017661 2.587247 4.482189 2.439956 2.839559 35 H 6.318177 2.661430 4.490231 6.026277 6.368985 36 H 3.733867 5.619286 3.029691 3.327214 4.060543 37 H 2.444696 6.689231 8.096398 5.282411 6.154276 38 H 4.431561 8.051783 9.369318 7.234319 8.165388 39 H 6.775511 9.895937 11.083049 9.497810 10.454978 40 H 7.123146 9.272969 8.914123 9.030788 9.980982 41 H 4.918500 7.250242 6.643334 6.581238 7.521419 42 H 5.267619 6.497664 2.224026 3.351870 3.512605 43 H 4.666420 6.967238 3.798655 2.601372 2.690575 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197977 6.630654 6.149590 0.000000 10 N 15.699059 14.237255 13.664981 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431970 12 C 1.321287 2.197956 1.339590 7.200980 14.602806 13 C 3.608953 2.433215 1.453654 4.892136 12.323492 14 C 4.483236 2.890397 2.442541 3.774921 11.368323 15 C 4.964866 3.796128 3.315162 3.604433 10.972081 16 C 5.587612 4.290219 4.232050 4.024847 11.129026 17 C 6.169116 5.236770 5.156567 4.838884 11.391413 18 C 6.433233 5.900227 5.522812 5.126381 11.274636 19 C 5.689343 5.400401 4.755119 5.072849 11.463651 20 C 4.803002 4.316371 3.554088 4.522551 11.463512 21 C 5.793174 4.353394 3.768893 2.409282 9.945549 22 C 7.090787 5.402236 5.044704 1.299100 8.870261 23 C 9.187289 7.247343 7.169100 2.303191 7.766230 24 C 9.310196 7.570328 7.251759 1.377650 6.860313 25 C 10.641282 8.983533 8.579156 2.458612 5.385868 26 C 11.817440 10.044895 9.752001 3.743086 4.826393 27 C 13.052384 11.344932 10.983787 4.878459 3.505831 28 C 13.233068 11.694416 11.182805 5.072181 2.591208 29 C 12.202735 10.805768 10.184536 4.219928 3.506298 30 C 10.875605 9.433809 8.845846 2.835775 4.827476 31 C 14.592104 13.098997 12.550719 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196457 33 H 2.149166 3.226976 2.128962 7.345840 14.521009 34 H 5.902456 4.280981 4.497679 4.102257 11.204025 35 H 7.465511 6.981774 6.606100 5.584991 11.054606 36 H 6.046770 4.896583 4.044462 2.566638 9.704432 37 H 10.040469 8.017289 8.055454 3.346257 7.734448 38 H 11.857321 9.960625 9.809598 4.102905 5.626910 39 H 13.960288 12.182550 11.890613 5.843231 3.488282 40 H 12.521959 11.278987 10.552456 4.848529 3.489133 41 H 10.100837 8.806589 8.111370 2.457356 5.644151 42 H 3.934432 3.309107 2.068701 4.954240 12.123304 43 H 4.151314 2.778071 2.083236 5.078796 12.379558 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538649 0.000000 14 C 4.070938 3.612005 1.516216 0.000000 15 C 4.720763 4.144361 2.695852 1.567880 0.000000 16 C 5.116670 5.057532 3.898222 2.589666 1.478455 17 C 5.835231 5.739960 4.984269 3.819896 2.449583 18 C 6.398239 5.872360 5.301036 4.368240 2.816613 19 C 5.875117 4.962090 4.502877 3.884358 2.437479 20 C 4.942806 3.921988 3.175981 2.672388 1.468808 21 C 5.500436 4.800253 2.594262 1.467413 1.580338 22 C 6.623085 6.177090 3.871061 2.617147 2.687379 23 C 8.502894 8.397771 6.064527 4.789422 4.902340 24 C 8.808822 8.382877 6.024540 4.833314 4.740892 25 C 10.211246 9.655296 7.301263 6.185129 5.972841 26 C 11.292287 10.882491 8.499229 7.339273 7.181620 27 C 12.584961 12.072791 9.697124 8.585159 8.355193 28 C 12.903029 12.175761 9.859131 8.844182 8.507793 29 C 11.977702 11.100401 8.855004 7.920844 7.522738 30 C 10.613765 9.797352 7.528379 6.552868 6.197568 31 C 14.299503 13.511080 11.215576 10.236617 9.863198 32 H 1.080588 3.137168 4.464567 4.892167 5.500692 33 H 3.150937 1.079889 2.879961 4.054630 4.431548 34 H 5.195553 5.483809 4.174838 2.766743 2.218539 35 H 7.454291 6.919517 6.345260 5.377742 3.813563 36 H 5.973415 4.902876 2.750879 2.174990 2.208853 37 H 9.268136 9.315261 7.001983 5.728583 5.882038 38 H 11.217628 11.003711 8.618422 7.404171 7.350329 39 H 13.432660 13.014018 10.621141 9.482160 9.287477 40 H 12.408053 11.373887 9.223677 8.393305 7.924306 41 H 9.942570 8.981527 6.797505 5.919176 5.502472 42 H 4.148685 2.668285 1.085139 2.174759 2.907585 43 H 3.892961 3.180759 1.092713 2.117075 3.557845 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772377 2.378301 1.348948 0.000000 20 C 2.436844 2.723988 2.345462 1.333394 0.000000 21 C 2.639010 3.742872 4.083282 3.661879 2.647711 22 C 3.118563 4.179281 4.711191 4.633614 3.880057 23 C 4.785092 5.670339 6.419417 6.697090 6.157761 24 C 4.862128 5.630074 6.080217 6.236465 5.774556 25 C 6.107423 6.701595 6.966161 7.141104 6.828451 26 C 7.155286 7.721578 8.096109 8.395712 8.118465 27 C 8.360264 8.825279 9.067273 9.361477 9.174796 28 C 8.658275 9.038346 9.058425 9.245068 9.130711 29 C 7.822571 8.191244 8.069890 8.127774 8.011472 30 C 6.521128 6.990853 6.966015 7.000334 6.782447 31 C 10.017761 10.326140 10.262889 10.451368 10.406294 32 H 5.664179 6.313814 7.002113 6.630686 5.798991 33 H 5.513631 6.103263 5.986590 4.899346 3.914181 34 H 1.081343 2.107995 3.394912 3.853551 3.427194 35 H 3.307570 2.181940 1.088651 2.160185 3.324115 36 H 3.477868 4.397036 4.403357 3.725534 2.718679 37 H 5.620876 6.455950 7.292179 7.671035 7.171177 38 H 7.190481 7.817425 8.373478 8.753985 8.426564 39 H 9.207446 9.664693 9.977405 10.338890 10.161597 40 H 8.326566 8.617118 8.319099 8.281973 8.232097 41 H 5.995396 6.454479 6.286720 6.171534 5.937204 42 H 4.304573 5.236328 5.258076 4.251391 2.951238 43 H 4.680615 5.870457 6.284363 5.535239 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864274 3.588320 2.539050 1.474583 0.000000 26 C 6.102822 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306967 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119996 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050859 9.478889 10.911777 33 H 5.010802 6.458574 8.787062 8.609361 9.786142 34 H 2.952528 3.073420 4.322273 4.697433 6.032211 35 H 4.929601 5.373475 6.847062 6.424815 7.131499 36 H 1.084757 2.125540 4.475280 3.907797 4.939666 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307007 4.852687 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759959 4.148528 6.475283 6.207038 7.351396 43 H 3.057992 4.073609 6.035687 6.087532 7.361272 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398506 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926228 13.247786 13.643852 12.776476 11.402038 33 H 11.074190 12.194544 12.175181 11.023503 9.775759 34 H 6.937723 8.214699 8.683196 7.987166 6.666979 35 H 8.196891 9.055255 8.979215 8.022778 7.044894 36 H 6.270547 7.329586 7.304671 6.205491 4.916351 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631828 9.740157 9.747540 8.640764 7.374767 43 H 8.487276 9.693104 9.916963 8.980179 7.666349 31 32 33 34 35 31 C 0.000000 32 H 15.054543 0.000000 33 H 13.461980 4.166375 0.000000 34 H 10.073501 5.610201 6.085572 0.000000 35 H 10.098022 8.024397 6.979265 4.187780 0.000000 36 H 8.618740 6.901070 4.882470 3.961571 5.184204 37 H 6.628427 9.736953 9.759686 5.032441 7.664665 38 H 4.579120 11.772928 11.295743 6.813294 8.525032 39 H 2.673591 14.052621 13.176793 8.982275 9.940371 40 H 2.673766 13.255362 11.196575 8.610372 8.216468 41 H 4.593569 10.783055 8.885553 6.287855 6.415437 42 H 11.050067 5.198642 2.576483 4.789559 6.248628 43 H 11.272383 4.796768 3.545938 4.768965 7.313757 36 37 38 39 40 36 H 0.000000 37 H 5.545735 0.000000 38 H 6.633906 2.243084 0.000000 39 H 8.333157 4.693645 2.450829 0.000000 40 H 6.514111 6.336645 4.950902 4.297927 0.000000 41 H 4.097660 4.789923 4.289913 4.949499 2.475389 42 H 2.495331 7.476803 8.882150 10.717061 8.887296 43 H 3.194332 6.906350 8.550992 10.577627 9.394435 41 42 43 41 H 0.000000 42 H 6.536332 0.000000 43 H 7.010107 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201984 0.0637641 0.0616371 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3993698856 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000092 -0.000064 0.000045 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2629. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2629. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2225 2132. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000966 0.000000225 -0.000000589 2 9 0.000000603 0.000001935 -0.000000521 3 9 0.000001359 -0.000000094 0.000000698 4 8 -0.000000533 -0.000000043 -0.000000075 5 1 -0.000000374 0.000000129 -0.000000255 6 7 0.000000787 -0.000000269 0.000000705 7 7 0.000000088 -0.000000250 0.000000063 8 7 0.000000510 -0.000000404 0.000000545 9 7 -0.000000186 -0.000000212 -0.000000009 10 7 -0.000000662 -0.000000476 0.000000152 11 6 0.000000430 0.000000195 -0.000000120 12 6 0.000000834 -0.000000324 0.000000364 13 6 0.000000266 -0.000000705 0.000000365 14 6 0.000000336 -0.000000032 0.000000126 15 6 0.000000106 0.000000131 0.000000088 16 6 0.000000506 0.000000807 -0.000000123 17 6 0.000000760 0.000001405 -0.000000116 18 6 0.000001240 0.000001196 0.000000102 19 6 0.000001625 0.000000806 0.000000387 20 6 0.000001155 0.000000280 0.000000478 21 6 0.000000035 -0.000000291 0.000000140 22 6 -0.000000422 -0.000000189 -0.000000178 23 6 -0.000001299 -0.000000000 -0.000000546 24 6 -0.000000682 -0.000000111 -0.000000299 25 6 -0.000000742 -0.000000253 -0.000000244 26 6 -0.000001233 -0.000000133 -0.000000462 27 6 -0.000001175 -0.000000403 -0.000000566 28 6 -0.000000620 -0.000000372 -0.000000204 29 6 -0.000000159 -0.000000493 -0.000000048 30 6 -0.000000208 -0.000000297 0.000000069 31 6 -0.000000698 -0.000000510 -0.000000180 32 1 0.000000192 0.000000291 0.000000008 33 1 0.000001258 -0.000000691 0.000000847 34 1 -0.000000094 0.000001047 -0.000000410 35 1 0.000001488 0.000001602 0.000000017 36 1 0.000000368 -0.000000555 0.000000351 37 1 -0.000001548 0.000000177 -0.000000786 38 1 -0.000001535 0.000000048 -0.000000740 39 1 -0.000001516 -0.000000131 -0.000000637 40 1 0.000000167 -0.000000625 0.000000348 41 1 0.000000095 -0.000000509 0.000000266 42 1 0.000000622 -0.000000872 0.000000637 43 1 -0.000000177 -0.000001030 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001935 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 0.000000057 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -1.24D-10 DEPred=-3.47D-11 R= 3.58D+00 Trust test= 3.58D+00 RLast= 2.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-6.15121565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52975 0.47025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05062 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96286 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79168 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08076 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14652 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81323 -0.00000 0.00000 0.00000 0.00000 -0.81323 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00525 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00001 0.01006 D20 -0.87103 -0.00000 -0.00001 -0.00000 -0.00001 -0.87104 D21 -3.02766 -0.00000 -0.00001 -0.00000 -0.00001 -3.02767 D22 1.18541 -0.00000 -0.00001 -0.00000 -0.00001 1.18541 D23 2.25192 -0.00000 -0.00001 -0.00000 -0.00001 2.25191 D24 0.09529 -0.00000 -0.00001 -0.00000 -0.00001 0.09528 D25 -1.97482 -0.00000 -0.00001 -0.00000 -0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65868 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76448 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85956 D38 1.55101 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00000 -0.00000 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45042 -0.00000 -0.00001 -0.00000 -0.00001 2.45041 D42 -0.07507 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10045 0.00000 0.00000 0.00000 0.00001 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00000 0.00000 -2.36163 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85306 0.00000 0.00001 0.00000 0.00001 -2.85305 D48 0.30297 0.00000 0.00001 0.00000 0.00001 0.30298 D49 -0.25773 0.00000 0.00001 0.00000 0.00001 -0.25773 D50 2.89830 0.00000 0.00000 0.00000 0.00001 2.89831 D51 2.32125 0.00000 0.00001 0.00000 0.00001 2.32126 D52 -0.80590 0.00000 0.00001 0.00000 0.00001 -0.80589 D53 0.03130 0.00000 -0.00001 -0.00000 -0.00001 0.03129 D54 3.04264 -0.00000 -0.00001 -0.00000 -0.00001 3.04263 D55 -2.52022 -0.00000 -0.00001 -0.00000 -0.00001 -2.52023 D56 0.49111 -0.00000 -0.00001 -0.00000 -0.00001 0.49110 D57 1.19208 -0.00000 -0.00001 -0.00000 -0.00002 1.19206 D58 -2.07978 -0.00000 -0.00001 -0.00000 -0.00001 -2.07979 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00000 -0.00000 -0.00000 -2.56659 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20396 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46909 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48439 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25719 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00001 0.00000 0.00001 2.76663 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09136 -0.00000 -0.00002 -0.00000 -0.00002 -0.09138 D76 3.02315 -0.00000 -0.00002 -0.00000 -0.00002 3.02313 D77 1.24755 -0.00000 -0.00002 -0.00000 -0.00002 1.24753 D78 -1.92113 -0.00000 -0.00002 -0.00000 -0.00002 -1.92115 D79 -2.68794 -0.00000 -0.00002 -0.00000 -0.00002 -2.68796 D80 0.42657 -0.00000 -0.00002 -0.00000 -0.00002 0.42655 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 -3.14156 0.00000 0.00004 -0.00000 0.00003 -3.14153 D86 0.00002 0.00000 0.00004 -0.00000 0.00003 0.00005 D87 -0.00065 0.00000 0.00004 -0.00000 0.00003 -0.00062 D88 3.14093 -0.00000 0.00004 -0.00000 0.00003 3.14097 D89 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00030 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14146 0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D94 0.00008 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.470136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732494 5.276417 7.318779 2 9 0 -1.124406 7.878746 3.771834 3 9 0 3.833950 9.718390 3.960061 4 8 0 3.139073 5.677516 4.877573 5 1 0 3.376398 5.429722 3.957963 6 7 0 5.319137 7.406060 0.969645 7 7 0 4.495469 6.001708 2.519247 8 7 0 4.997223 7.112987 3.110228 9 7 0 2.016858 7.547577 8.471755 10 7 0 -0.447766 9.373985 15.437900 11 6 0 4.708848 6.227698 1.237340 12 6 0 5.478512 7.936192 2.169378 13 6 0 4.933976 7.260226 4.555021 14 6 0 3.530286 6.987442 5.059160 15 6 0 2.380751 8.044583 4.920338 16 6 0 1.044463 7.520410 4.566212 17 6 0 0.090687 8.348061 4.105498 18 6 0 0.283332 9.778615 4.194197 19 6 0 1.558824 10.217533 4.182749 20 6 0 2.589565 9.395964 4.384090 21 6 0 3.039353 7.615304 6.291261 22 6 0 2.290229 6.928033 7.363110 23 6 0 1.089599 5.482274 8.895315 24 6 0 1.333013 6.743716 9.357241 25 6 0 0.942556 7.293524 10.668596 26 6 0 0.246971 6.522283 11.606554 27 6 0 -0.112739 7.051929 12.832777 28 6 0 0.221272 8.374074 13.142921 29 6 0 0.915889 9.154791 12.215086 30 6 0 1.270473 8.614394 10.990967 31 6 0 -0.148998 8.927377 14.412652 32 1 0 4.414201 5.518387 0.477253 33 1 0 5.925178 8.892184 2.399004 34 1 0 0.837594 6.466786 4.694206 35 1 0 -0.579309 10.398824 4.431587 36 1 0 3.646367 8.420462 6.691201 37 1 0 0.579876 4.667473 9.386918 38 1 0 -0.019689 5.495950 11.383307 39 1 0 -0.651385 6.446376 13.552226 40 1 0 1.174590 10.179433 12.455743 41 1 0 1.808459 9.212766 10.266836 42 1 0 5.278504 8.256934 4.810755 43 1 0 5.595322 6.522888 5.016515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245456 0.000000 3 F 5.952161 5.291976 0.000000 4 O 2.845845 4.923954 4.201589 0.000000 5 H 3.744464 5.127339 4.313007 0.981533 0.000000 6 N 7.596769 7.042368 4.061433 4.797129 4.075561 7 N 5.585301 6.056009 4.040703 2.739819 1.910338 8 N 5.634124 6.204712 2.977171 2.938845 2.485782 9 N 2.562886 5.662727 5.326315 4.204122 5.167976 10 N 9.352203 11.780945 12.255304 11.749459 12.726759 11 C 6.837216 6.570880 4.512603 4.002273 3.132727 12 C 6.900970 6.794828 3.014525 4.231892 3.728312 13 C 4.671546 6.140028 2.758008 2.414682 2.476544 14 C 3.356418 4.910987 2.959443 1.379105 1.913847 15 C 3.719610 3.692247 2.415688 2.485939 2.958882 16 C 3.617391 2.337399 3.602744 2.807240 3.190434 17 C 4.738745 1.344633 3.988856 4.125599 4.397087 18 C 5.668586 2.402003 3.558839 5.043934 5.341885 19 C 5.854868 3.583085 2.339857 4.857132 5.126133 20 C 5.130072 4.058372 1.353607 3.791088 4.065928 21 C 2.869506 4.873788 3.238649 2.400726 3.214755 22 C 1.743808 5.045874 4.663679 2.908990 3.875529 23 C 1.714979 6.074122 7.059240 4.514500 5.441475 24 C 2.543202 6.206768 6.650783 4.946318 5.920659 25 C 3.989234 7.223582 7.697049 6.400946 7.377665 26 C 4.705738 8.068674 9.030524 7.372725 8.335943 27 C 6.079597 9.154659 10.070325 8.703365 9.673053 28 C 6.767562 9.480162 9.959093 9.170658 10.148275 29 C 6.299401 8.779499 8.773720 8.418616 9.386710 30 C 4.984027 7.641499 7.564645 7.034949 8.002513 31 C 8.197106 10.736761 11.213662 10.596732 11.574218 32 H 7.352318 6.863070 5.486954 4.584112 3.633213 33 H 7.406521 7.253161 2.737289 4.923391 4.573322 34 H 3.017649 2.587246 4.482192 2.439954 2.839557 35 H 6.318177 2.661427 4.490231 6.026277 6.368981 36 H 3.733870 5.619291 3.029674 3.327213 4.060542 37 H 2.444696 6.689246 8.096390 5.282411 6.154276 38 H 4.431560 8.051872 9.369317 7.234315 8.165386 39 H 6.775511 9.896035 11.083047 9.497807 10.454976 40 H 7.123146 9.273015 8.914110 9.030787 9.980981 41 H 4.918501 7.250266 6.643318 6.581237 7.521418 42 H 5.267623 6.497664 2.224021 3.351869 3.512604 43 H 4.666429 6.967233 3.798652 2.601369 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630654 6.149587 0.000000 10 N 15.699054 14.237254 13.664974 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200974 14.602797 13 C 3.608953 2.433214 1.453653 4.892132 12.323480 14 C 4.483232 2.890399 2.442540 3.774920 11.368321 15 C 4.964857 3.796131 3.315162 3.604441 10.972097 16 C 5.587594 4.290217 4.232044 4.024867 11.129064 17 C 6.169087 5.236762 5.156556 4.838917 11.391478 18 C 6.433202 5.900219 5.522801 5.126417 11.274710 19 C 5.689321 5.400399 4.755112 5.072873 11.463700 20 C 4.802991 4.316375 3.554086 4.522559 11.463532 21 C 5.793169 4.353396 3.768893 2.409281 9.945549 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187284 7.247344 7.169099 2.303191 7.766230 24 C 9.310191 7.570328 7.251757 1.377650 6.860313 25 C 10.641277 8.983533 8.579152 2.458612 5.385868 26 C 11.817435 10.044893 9.751994 3.743086 4.826393 27 C 13.052379 11.344930 10.983779 4.878459 3.505831 28 C 13.233062 11.694414 11.182799 5.072181 2.591208 29 C 12.202729 10.805768 10.184532 4.219928 3.506298 30 C 10.875599 9.433810 8.845843 2.835775 4.827477 31 C 14.592099 13.098996 12.550713 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196459 33 H 2.149166 3.226977 2.128962 7.345832 14.520997 34 H 5.902443 4.280981 4.497675 4.102274 11.204057 35 H 7.465477 6.981765 6.606090 5.585038 11.054706 36 H 6.046766 4.896585 4.044462 2.566633 9.704425 37 H 10.040465 8.017291 8.055454 3.346257 7.734448 38 H 11.857316 9.960622 9.809590 4.102905 5.626910 39 H 13.960283 12.182548 11.890605 5.843231 3.488282 40 H 12.521953 11.278988 10.552453 4.848529 3.489133 41 H 10.100832 8.806591 8.111370 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954235 12.123291 43 H 4.151316 2.778066 2.083236 5.078787 12.379537 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612001 1.516216 0.000000 15 C 4.720761 4.144352 2.695855 1.567881 0.000000 16 C 5.116660 5.057517 3.898221 2.589666 1.478454 17 C 5.835210 5.739935 4.984266 3.819895 2.449583 18 C 6.398219 5.872334 5.301035 4.368240 2.816614 19 C 5.875105 4.962069 4.502877 3.884360 2.437481 20 C 4.942804 3.921977 3.175982 2.672388 1.468807 21 C 5.500435 4.800248 2.594264 1.467412 1.580338 22 C 6.623084 6.177085 3.871061 2.617146 2.687380 23 C 8.502893 8.397767 6.064527 4.789422 4.902341 24 C 8.808821 8.382871 6.024536 4.833313 4.740898 25 C 10.211245 9.655289 7.301256 6.185127 5.972852 26 C 11.292286 10.882483 8.499217 7.339271 7.181636 27 C 12.584960 12.072783 9.697111 8.585156 8.355210 28 C 12.903028 12.175753 9.859121 8.844180 8.507807 29 C 11.977701 11.100394 8.854998 7.920843 7.522747 30 C 10.613764 9.797346 7.528375 6.552867 6.197575 31 C 14.299502 13.511072 11.215565 10.236615 9.863213 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054624 4.431537 34 H 5.195546 5.483797 4.174837 2.766743 2.218539 35 H 7.454267 6.919490 6.345261 5.377745 3.813565 36 H 5.973414 4.902872 2.750881 2.174989 2.208852 37 H 9.268135 9.315258 7.001984 5.728583 5.882037 38 H 11.217627 11.003703 8.618407 7.404168 7.350348 39 H 13.432659 13.014009 10.621126 9.482157 9.287498 40 H 12.408051 11.373881 9.223673 8.393303 7.924312 41 H 9.942569 8.981522 6.797506 5.919175 5.502473 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892960 3.180764 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742877 4.083289 3.661883 2.647709 22 C 3.118570 4.179294 4.711206 4.633623 3.880057 23 C 4.785099 5.670353 6.419433 6.697099 6.157761 24 C 4.862147 5.630107 6.080252 6.236487 5.774562 25 C 6.107450 6.701640 6.966211 7.141137 6.828463 26 C 7.155324 7.721640 8.096175 8.395756 8.118483 27 C 8.360304 8.825346 9.067345 9.361526 9.174816 28 C 8.658310 9.038404 9.058491 9.245111 9.130728 29 C 7.822596 8.191288 8.069941 8.127806 8.011482 30 C 6.521147 6.990888 6.966057 7.000360 6.782454 31 C 10.017798 10.326203 10.262959 10.451415 10.406313 32 H 5.664169 6.313794 7.002092 6.630675 5.798990 33 H 5.513613 6.103235 5.986561 4.899321 3.914164 34 H 1.081343 2.107995 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397041 4.403364 3.725538 2.718675 37 H 5.620880 6.455960 7.292191 7.671042 7.171176 38 H 7.190524 7.817494 8.373550 8.754033 8.426586 39 H 9.207492 9.664768 9.977486 10.338944 10.161621 40 H 8.326585 8.617155 8.319143 8.282000 8.232105 41 H 5.995404 6.454498 6.286743 6.171547 5.937203 42 H 4.304575 5.236329 5.258080 4.251395 2.951242 43 H 4.680613 5.870453 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050858 9.478889 10.911777 33 H 5.010796 6.458567 8.787057 8.609353 9.786132 34 H 2.952528 3.073425 4.322278 4.697449 6.032233 35 H 4.929613 5.373496 6.847086 6.424862 7.131566 36 H 1.084757 2.125540 4.475280 3.907794 4.939661 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457822 3.726088 4.039109 2.673877 2.143523 42 H 2.759961 4.148528 6.475283 6.207033 7.351388 43 H 3.057994 4.073609 6.035686 6.087524 7.361259 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247788 13.643854 12.776476 11.402038 33 H 11.074179 12.194532 12.175169 11.023494 9.775750 34 H 6.937757 8.214734 8.683224 7.987186 6.666994 35 H 8.196978 9.055351 8.979303 8.022848 7.044952 36 H 6.270540 7.329578 7.304665 6.205486 4.916348 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631815 9.740143 9.747529 8.640757 7.374762 43 H 8.487254 9.693080 9.916944 8.980169 7.666342 31 32 33 34 35 31 C 0.000000 32 H 15.054545 0.000000 33 H 13.461968 4.166375 0.000000 34 H 10.073532 5.610194 6.085559 0.000000 35 H 10.098117 8.024373 6.979234 4.187780 0.000000 36 H 8.618733 6.901069 4.882464 3.961571 5.184217 37 H 6.628427 9.736951 9.759681 5.032443 7.664685 38 H 4.579120 11.772930 11.295731 6.813334 8.525125 39 H 2.673591 14.052624 13.176780 8.982316 9.940478 40 H 2.673766 13.255362 11.196566 8.610387 8.216530 41 H 4.593569 10.783054 8.885546 6.287860 6.415473 42 H 11.050054 5.198643 2.576485 4.789561 6.248634 43 H 11.272363 4.796766 3.545946 4.768964 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243083 0.000000 39 H 8.333148 4.693644 2.450829 0.000000 40 H 6.514108 6.336645 4.950902 4.297927 0.000000 41 H 4.097660 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476804 8.882135 10.717044 8.887292 43 H 3.194336 6.906352 8.550965 10.577598 9.394429 41 42 43 41 H 0.000000 42 H 6.536333 0.000000 43 H 7.010110 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201976 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3988435503 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000042 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2273 1530. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2715 1263. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000996 0.000000070 -0.000000497 2 9 0.000000624 0.000001910 -0.000000470 3 9 0.000001366 -0.000000117 0.000000670 4 8 -0.000000433 -0.000000013 -0.000000222 5 1 -0.000000410 0.000000073 -0.000000197 6 7 0.000000870 -0.000000154 0.000000494 7 7 0.000000043 -0.000000130 0.000000068 8 7 0.000000452 -0.000000416 0.000000341 9 7 -0.000000300 -0.000000228 -0.000000030 10 7 -0.000000664 -0.000000533 -0.000000019 11 6 0.000000376 0.000000064 0.000000145 12 6 0.000000884 -0.000000434 0.000000568 13 6 0.000000193 -0.000000674 0.000000401 14 6 0.000000041 -0.000000171 0.000000125 15 6 0.000000562 0.000000261 0.000000129 16 6 0.000000303 0.000000910 -0.000000209 17 6 0.000000764 0.000001395 -0.000000196 18 6 0.000001425 0.000001338 0.000000109 19 6 0.000001426 0.000000634 0.000000424 20 6 0.000001043 0.000000384 0.000000388 21 6 0.000000131 -0.000000221 0.000000110 22 6 -0.000000332 -0.000000137 -0.000000083 23 6 -0.000001152 0.000000060 -0.000000568 24 6 -0.000000728 -0.000000128 -0.000000317 25 6 -0.000000718 -0.000000217 -0.000000271 26 6 -0.000001207 -0.000000119 -0.000000495 27 6 -0.000001164 -0.000000074 -0.000000422 28 6 -0.000000704 -0.000000371 -0.000000086 29 6 -0.000000255 -0.000000560 0.000000198 30 6 -0.000000225 -0.000000407 0.000000069 31 6 -0.000000590 -0.000000593 -0.000000345 32 1 0.000000191 0.000000313 -0.000000024 33 1 0.000001250 -0.000000669 0.000000856 34 1 -0.000000098 0.000000929 -0.000000429 35 1 0.000001534 0.000001563 0.000000105 36 1 0.000000361 -0.000000559 0.000000398 37 1 -0.000001569 0.000000168 -0.000000803 38 1 -0.000001588 0.000000031 -0.000000766 39 1 -0.000001544 -0.000000114 -0.000000701 40 1 0.000000188 -0.000000675 0.000000329 41 1 0.000000154 -0.000000502 0.000000252 42 1 0.000000612 -0.000000853 0.000000624 43 1 -0.000000117 -0.000001035 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001910 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 0.000000191 RMS 0.000000036 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= 9.96D-11 DEPred=-2.47D-11 R=-4.03D+00 Trust test=-4.03D+00 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.42568708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26844 0.73156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05062 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10822 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03453 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81323 -0.00000 -0.00000 0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00001 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00001 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00000 0.01006 D20 -0.87104 -0.00000 0.00001 -0.00001 -0.00000 -0.87104 D21 -3.02767 -0.00000 0.00001 -0.00001 -0.00000 -3.02768 D22 1.18541 0.00000 0.00001 -0.00001 -0.00000 1.18540 D23 2.25191 -0.00000 0.00001 -0.00002 -0.00001 2.25190 D24 0.09528 -0.00000 0.00001 -0.00002 -0.00001 0.09527 D25 -1.97483 0.00000 0.00001 -0.00002 -0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00001 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00001 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00001 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 -0.00000 0.00001 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00001 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00001 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00001 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00001 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 -0.00000 0.00001 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 -0.00000 -0.00001 0.00002 0.00001 -2.85304 D48 0.30298 -0.00000 -0.00001 0.00001 0.00001 0.30299 D49 -0.25773 -0.00000 -0.00000 0.00001 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00001 0.00000 2.89831 D51 2.32126 -0.00000 -0.00001 0.00002 0.00001 2.32127 D52 -0.80589 -0.00000 -0.00001 0.00001 0.00001 -0.80588 D53 0.03129 -0.00000 0.00001 -0.00002 -0.00001 0.03128 D54 3.04263 0.00000 0.00001 -0.00002 -0.00001 3.04262 D55 -2.52023 -0.00000 0.00001 -0.00001 -0.00001 -2.52024 D56 0.49110 0.00000 0.00001 -0.00001 -0.00000 0.49110 D57 1.19206 -0.00000 0.00001 -0.00002 -0.00001 1.19205 D58 -2.07979 0.00000 0.00001 -0.00002 -0.00001 -2.07980 D59 -0.21469 -0.00000 0.00000 -0.00001 -0.00000 -0.21469 D60 -2.56659 -0.00000 0.00000 -0.00001 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00001 -0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00001 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00001 0.00000 2.69569 D73 2.76663 -0.00000 -0.00000 0.00001 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09138 -0.00000 0.00002 -0.00003 -0.00001 -0.09140 D76 3.02313 0.00000 0.00002 -0.00003 -0.00001 3.02311 D77 1.24753 -0.00000 0.00001 -0.00002 -0.00001 1.24752 D78 -1.92115 -0.00000 0.00001 -0.00002 -0.00001 -1.92116 D79 -2.68796 -0.00000 0.00001 -0.00002 -0.00001 -2.68797 D80 0.42655 -0.00000 0.00001 -0.00002 -0.00001 0.42655 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14153 -0.00000 -0.00002 -0.00001 -0.00003 -3.14156 D86 0.00005 -0.00000 -0.00002 -0.00001 -0.00004 0.00002 D87 -0.00062 -0.00000 -0.00003 -0.00001 -0.00004 -0.00065 D88 3.14097 -0.00000 -0.00002 -0.00001 -0.00004 3.14093 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.994180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732482 5.276425 7.318778 2 9 0 -1.124403 7.878714 3.771795 3 9 0 3.833939 9.718396 3.960067 4 8 0 3.139078 5.677519 4.877580 5 1 0 3.376409 5.429724 3.957972 6 7 0 5.319141 7.406066 0.969653 7 7 0 4.495482 6.001710 2.519258 8 7 0 4.997227 7.112996 3.110236 9 7 0 2.016850 7.547583 8.471756 10 7 0 -0.447730 9.373973 15.437920 11 6 0 4.708860 6.227700 1.237350 12 6 0 5.478509 7.936202 2.169386 13 6 0 4.933974 7.260238 4.555029 14 6 0 3.530284 6.987449 5.059164 15 6 0 2.380741 8.044583 4.920333 16 6 0 1.044460 7.520399 4.566199 17 6 0 0.090683 8.348039 4.105469 18 6 0 0.283317 9.778595 4.194158 19 6 0 1.558807 10.217523 4.182721 20 6 0 2.589550 9.395963 4.384081 21 6 0 3.039340 7.615312 6.291260 22 6 0 2.290218 6.928040 7.363109 23 6 0 1.089591 5.482280 8.895315 24 6 0 1.333006 6.743722 9.357242 25 6 0 0.942555 7.293527 10.668599 26 6 0 0.246936 6.522298 11.606542 27 6 0 -0.112765 7.051940 12.832769 28 6 0 0.221289 8.374070 13.142933 29 6 0 0.915939 9.154775 12.215113 30 6 0 1.270513 8.614382 10.990990 31 6 0 -0.148972 8.927369 14.412668 32 1 0 4.414221 5.518384 0.477265 33 1 0 5.925167 8.892198 2.399009 34 1 0 0.837596 6.466774 4.694200 35 1 0 -0.579331 10.398800 4.431532 36 1 0 3.646348 8.420476 6.691199 37 1 0 0.579871 4.667477 9.386919 38 1 0 -0.019759 5.495978 11.383279 39 1 0 -0.651438 6.446397 13.552207 40 1 0 1.174672 10.179405 12.455785 41 1 0 1.808525 9.212745 10.266870 42 1 0 5.278497 8.256948 4.810762 43 1 0 5.595321 6.522904 5.016527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245454 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845845 4.923950 4.201588 0.000000 5 H 3.744464 5.127331 4.313009 0.981533 0.000000 6 N 7.596767 7.042347 4.061437 4.797128 4.075560 7 N 5.585302 6.055997 4.040708 2.739821 1.910339 8 N 5.634125 6.204702 2.977173 2.938845 2.485782 9 N 2.562885 5.662750 5.326310 4.204121 5.167976 10 N 9.352203 11.781008 12.255302 11.749457 12.726757 11 C 6.837215 6.570861 4.512608 4.002273 3.132727 12 C 6.900969 6.794812 3.014526 4.231891 3.728311 13 C 4.671548 6.140024 2.758006 2.414681 2.476544 14 C 3.356419 4.910986 2.959441 1.379105 1.913847 15 C 3.719607 3.692246 2.415687 2.485939 2.958882 16 C 3.617386 2.337399 3.602746 2.807238 3.190430 17 C 4.738742 1.344633 3.988857 4.125596 4.397080 18 C 5.668586 2.402002 3.558839 5.043933 5.341880 19 C 5.854867 3.583086 2.339857 4.857131 5.126131 20 C 5.130068 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873791 3.238642 2.400725 3.214755 22 C 1.743808 5.045884 4.663674 2.908989 3.875528 23 C 1.714980 6.074135 7.059235 4.514500 5.441475 24 C 2.543202 6.206793 6.650778 4.946317 5.920659 25 C 3.989234 7.223618 7.697044 6.400945 7.377664 26 C 4.705738 8.068686 9.030515 7.372725 8.335943 27 C 6.079597 9.154682 10.070318 8.703364 9.673052 28 C 6.767562 9.480216 9.959090 9.170656 10.148274 29 C 6.299400 8.779575 8.773720 8.418613 9.386709 30 C 4.984026 7.641571 7.564646 7.034947 8.002511 31 C 8.197106 10.736820 11.213659 10.596730 11.574217 32 H 7.352317 6.863049 5.486961 4.584112 3.633213 33 H 7.406521 7.253146 2.737287 4.923390 4.573321 34 H 3.017642 2.587246 4.482194 2.439954 2.839556 35 H 6.318180 2.661426 4.490231 6.026277 6.368976 36 H 3.733871 5.619296 3.029664 3.327213 4.060541 37 H 2.444696 6.689261 8.096385 5.282411 6.154276 38 H 4.431560 8.051854 9.369305 7.234316 8.165386 39 H 6.775511 9.896043 11.083037 9.497807 10.454975 40 H 7.123146 9.273111 8.914114 9.030783 9.980979 41 H 4.918500 7.250358 6.643323 6.581233 7.521416 42 H 5.267626 6.497664 2.224019 3.351869 3.512604 43 H 4.666433 6.967228 3.798650 2.601367 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149586 0.000000 10 N 15.699051 14.237252 13.664969 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431968 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892129 12.323471 14 C 4.483230 2.890400 2.442540 3.774919 11.368319 15 C 4.964853 3.796132 3.315162 3.604446 10.972109 16 C 5.587585 4.290214 4.232040 4.024879 11.129092 17 C 6.169070 5.236753 5.156548 4.838937 11.391527 18 C 6.433183 5.900210 5.522793 5.126440 11.274766 19 C 5.689306 5.400394 4.755108 5.072889 11.463737 20 C 4.802985 4.316375 3.554086 4.522563 11.463548 21 C 5.793166 4.353397 3.768893 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247345 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641274 8.983532 8.579149 2.458612 5.385868 26 C 11.817433 10.044894 9.751995 3.743086 4.826393 27 C 13.052376 11.344930 10.983778 4.878459 3.505831 28 C 13.233060 11.694413 11.182794 5.072181 2.591208 29 C 12.202726 10.805765 10.184525 4.219928 3.506298 30 C 10.875596 9.433807 8.845837 2.835775 4.827477 31 C 14.592096 13.098994 12.550708 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589349 16.196461 33 H 2.149166 3.226977 2.128962 7.345828 14.520990 34 H 5.902437 4.280980 4.497674 4.102282 11.204080 35 H 7.465455 6.981756 6.606082 5.585070 11.054781 36 H 6.046763 4.896585 4.044461 2.566630 9.704420 37 H 10.040464 8.017291 8.055454 3.346257 7.734447 38 H 11.857314 9.960625 9.809594 4.102905 5.626911 39 H 13.960280 12.182549 11.890606 5.843231 3.488283 40 H 12.521950 11.278984 10.552443 4.848529 3.489133 41 H 10.100829 8.806587 8.111360 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954233 12.123280 43 H 4.151318 2.778065 2.083236 5.078782 12.379519 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611999 1.516216 0.000000 15 C 4.720759 4.144349 2.695856 1.567882 0.000000 16 C 5.116652 5.057509 3.898220 2.589666 1.478453 17 C 5.835195 5.739922 4.984263 3.819895 2.449582 18 C 6.398203 5.872319 5.301034 4.368240 2.816614 19 C 5.875095 4.962058 4.502877 3.884361 2.437482 20 C 4.942801 3.921972 3.175983 2.672388 1.468807 21 C 5.500434 4.800246 2.594265 1.467412 1.580338 22 C 6.623083 6.177083 3.871061 2.617146 2.687381 23 C 8.502893 8.397766 6.064527 4.789422 4.902341 24 C 8.808820 8.382869 6.024533 4.833312 4.740902 25 C 10.211244 9.655286 7.301251 6.185126 5.972858 26 C 11.292285 10.882482 8.499218 7.339271 7.181634 27 C 12.584959 12.072780 9.697110 8.585156 8.355212 28 C 12.903027 12.175748 9.859113 8.844178 8.507817 29 C 11.977700 11.100388 8.854985 7.920840 7.522765 30 C 10.613763 9.797339 7.528362 6.552864 6.197593 31 C 14.299501 13.511067 11.215556 10.236613 9.863224 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079889 2.879962 4.054622 4.431533 34 H 5.195542 5.483793 4.174837 2.766744 2.218538 35 H 7.454249 6.919474 6.345262 5.377748 3.813566 36 H 5.973413 4.902870 2.750882 2.174988 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882038 38 H 11.217626 11.003703 8.618415 7.404169 7.350337 39 H 13.432659 13.014008 10.621128 9.482157 9.287495 40 H 12.408051 11.373873 9.223655 8.393300 7.924336 41 H 9.942568 8.981514 6.797487 5.919172 5.502498 42 H 4.148686 2.668286 1.085139 2.174760 2.907593 43 H 3.892960 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661887 2.647708 22 C 3.118574 4.179303 4.711217 4.633630 3.880058 23 C 4.785103 5.670363 6.419445 6.697107 6.157761 24 C 4.862158 5.630127 6.080274 6.236501 5.774566 25 C 6.107466 6.701669 6.966243 7.141158 6.828470 26 C 7.155326 7.721648 8.096186 8.395762 8.118481 27 C 8.360311 8.825364 9.067366 9.361538 9.174818 28 C 8.658333 9.038446 9.058538 9.245143 9.130740 29 C 7.822633 8.191349 8.070011 8.127855 8.011505 30 C 6.521184 6.990947 6.966123 7.000407 6.782475 31 C 10.017824 10.326249 10.263012 10.451451 10.406327 32 H 5.664162 6.313778 7.002075 6.630664 5.798987 33 H 5.513606 6.103222 5.986546 4.899308 3.914158 34 H 1.081343 2.107995 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403371 3.725543 2.718674 37 H 5.620885 6.455971 7.292204 7.671050 7.171177 38 H 7.190509 7.817479 8.373537 8.754022 8.426574 39 H 9.207491 9.664774 9.977494 10.338948 10.161618 40 H 8.326634 8.617233 8.319233 8.282064 8.232136 41 H 5.995455 6.454577 6.286833 6.171613 5.937236 42 H 4.304576 5.236330 5.258082 4.251398 2.951245 43 H 4.680612 5.870451 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342572 9.050858 9.478888 10.911778 33 H 5.010794 6.458565 8.787055 8.609350 9.786128 34 H 2.952528 3.073427 4.322279 4.697456 6.032246 35 H 4.929622 5.373512 6.847104 6.424893 7.131611 36 H 1.084757 2.125539 4.475280 3.907792 4.939659 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148528 6.475283 6.207031 7.351383 43 H 3.057996 4.073609 6.035686 6.087520 7.361251 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926228 13.247788 13.643855 12.776478 11.402040 33 H 11.074178 12.194529 12.175163 11.023485 9.775741 34 H 6.937755 8.214738 8.683243 7.987216 6.667024 35 H 8.196997 9.055382 8.979368 8.022940 7.045038 36 H 6.270541 7.329578 7.304660 6.205478 4.916340 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631816 9.740141 9.747520 8.640742 7.374748 43 H 8.487257 9.693078 9.916930 8.980145 7.666319 31 32 33 34 35 31 C 0.000000 32 H 15.054546 0.000000 33 H 13.461961 4.166375 0.000000 34 H 10.073553 5.610190 6.085554 0.000000 35 H 10.098188 8.024353 6.979219 4.187780 0.000000 36 H 8.618729 6.901068 4.882462 3.961571 5.184228 37 H 6.628426 9.736951 9.759680 5.032446 7.664703 38 H 4.579120 11.772927 11.295732 6.813317 8.525114 39 H 2.673591 14.052623 13.176779 8.982312 9.940493 40 H 2.673766 13.255366 11.196555 8.610427 8.216648 41 H 4.593569 10.783057 8.885534 6.287902 6.415587 42 H 11.050045 5.198643 2.576485 4.789563 6.248639 43 H 11.272347 4.796766 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333150 4.693644 2.450829 0.000000 40 H 6.514097 6.336645 4.950902 4.297927 0.000000 41 H 4.097646 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476804 8.882143 10.717046 8.887272 43 H 3.194339 6.906350 8.550979 10.577603 9.394397 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010076 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201970 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3984003754 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000016 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2463. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2457 2425. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2463. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1031 316. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001055 0.000000058 -0.000000480 2 9 0.000000453 0.000001848 -0.000000503 3 9 0.000001277 -0.000000106 0.000000704 4 8 -0.000000384 -0.000000055 -0.000000352 5 1 -0.000000412 0.000000034 -0.000000147 6 7 0.000000917 -0.000000032 0.000000329 7 7 0.000000010 -0.000000129 0.000000078 8 7 0.000000417 -0.000000379 0.000000252 9 7 -0.000000204 -0.000000279 -0.000000064 10 7 -0.000000571 -0.000000683 -0.000000368 11 6 0.000000372 -0.000000019 0.000000347 12 6 0.000000891 -0.000000524 0.000000662 13 6 0.000000188 -0.000000654 0.000000408 14 6 -0.000000154 -0.000000173 0.000000131 15 6 0.000000555 0.000000348 -0.000000013 16 6 0.000000307 0.000001028 -0.000000152 17 6 0.000001033 0.000001137 -0.000000127 18 6 0.000001293 0.000001355 0.000000072 19 6 0.000001584 0.000000879 0.000000381 20 6 0.000001148 0.000000154 0.000000415 21 6 0.000000126 -0.000000197 0.000000266 22 6 -0.000000272 -0.000000142 -0.000000091 23 6 -0.000001078 0.000000101 -0.000000656 24 6 -0.000000790 -0.000000098 -0.000000228 25 6 -0.000000718 -0.000000150 -0.000000223 26 6 -0.000001118 -0.000000094 -0.000000609 27 6 -0.000001167 -0.000000133 -0.000000379 28 6 -0.000000705 -0.000000470 -0.000000196 29 6 -0.000000205 -0.000000420 0.000000144 30 6 -0.000000290 -0.000000587 -0.000000009 31 6 -0.000000722 -0.000000355 0.000000222 32 1 0.000000203 0.000000326 -0.000000046 33 1 0.000001219 -0.000000655 0.000000869 34 1 -0.000000089 0.000000983 -0.000000465 35 1 0.000001503 0.000001612 0.000000128 36 1 0.000000341 -0.000000543 0.000000406 37 1 -0.000001605 0.000000153 -0.000000811 38 1 -0.000001568 0.000000018 -0.000000744 39 1 -0.000001511 -0.000000118 -0.000000666 40 1 0.000000140 -0.000000671 0.000000331 41 1 0.000000120 -0.000000468 0.000000228 42 1 0.000000593 -0.000000852 0.000000619 43 1 -0.000000073 -0.000001049 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001848 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 0.000000322 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 192 DE= -2.14D-11 DEPred=-1.99D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.50D-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 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.48728339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76640 0.23360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03179 -0.00000 0.00000 -0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81323 0.00000 0.00000 0.00000 0.00000 -0.81323 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00000 -0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49110 0.00000 0.00000 -0.00000 0.00000 0.49110 D57 1.19205 -0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21469 0.00000 0.00000 -0.00000 0.00000 -0.21469 D60 -2.56660 -0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 -0.00001 -0.00000 -0.09140 D76 3.02311 -0.00000 0.00000 -0.00001 -0.00000 3.02311 D77 1.24752 -0.00000 0.00000 -0.00001 -0.00000 1.24751 D78 -1.92116 -0.00000 0.00000 -0.00001 -0.00000 -1.92116 D79 -2.68797 -0.00000 0.00000 -0.00001 -0.00000 -2.68797 D80 0.42655 -0.00000 0.00000 -0.00001 -0.00000 0.42654 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14156 0.00000 0.00001 -0.00000 0.00001 -3.14156 D86 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00003 D87 -0.00065 0.00000 0.00001 -0.00000 0.00001 -0.00064 D88 3.14093 0.00000 0.00001 -0.00000 0.00001 3.14094 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 -0.00000 0.00000 0.00000 0.00008 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.345035D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732474 5.276427 7.318775 2 9 0 -1.124403 7.878715 3.771791 3 9 0 3.833939 9.718396 3.960068 4 8 0 3.139077 5.677519 4.877580 5 1 0 3.376409 5.429723 3.957973 6 7 0 5.319145 7.406065 0.969655 7 7 0 4.495485 6.001709 2.519260 8 7 0 4.997227 7.112995 3.110238 9 7 0 2.016849 7.547583 8.471756 10 7 0 -0.447722 9.373971 15.437924 11 6 0 4.708865 6.227698 1.237352 12 6 0 5.478511 7.936202 2.169388 13 6 0 4.933973 7.260238 4.555031 14 6 0 3.530282 6.987449 5.059164 15 6 0 2.380740 8.044583 4.920331 16 6 0 1.044460 7.520399 4.566195 17 6 0 0.090683 8.348040 4.105465 18 6 0 0.283317 9.778596 4.194156 19 6 0 1.558807 10.217524 4.182721 20 6 0 2.589550 9.395963 4.384080 21 6 0 3.039338 7.615313 6.291260 22 6 0 2.290214 6.928041 7.363108 23 6 0 1.089583 5.482282 8.895312 24 6 0 1.333003 6.743723 9.357241 25 6 0 0.942554 7.293527 10.668599 26 6 0 0.246941 6.522296 11.606545 27 6 0 -0.112758 7.051938 12.832773 28 6 0 0.221293 8.374069 13.142935 29 6 0 0.915936 9.154776 12.215112 30 6 0 1.270509 8.614384 10.990988 31 6 0 -0.148966 8.927367 14.412671 32 1 0 4.414228 5.518382 0.477267 33 1 0 5.925167 8.892199 2.399012 34 1 0 0.837595 6.466775 4.694194 35 1 0 -0.579331 10.398801 4.431531 36 1 0 3.646345 8.420476 6.691199 37 1 0 0.579861 4.667481 9.386915 38 1 0 -0.019751 5.495975 11.383284 39 1 0 -0.651426 6.446393 13.552213 40 1 0 1.174667 10.179407 12.455782 41 1 0 1.808516 9.212748 10.266866 42 1 0 5.278495 8.256948 4.810763 43 1 0 5.595320 6.522905 5.016530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952156 5.291977 0.000000 4 O 2.845846 4.923951 4.201589 0.000000 5 H 3.744464 5.127332 4.313010 0.981533 0.000000 6 N 7.596768 7.042348 4.061438 4.797128 4.075560 7 N 5.585303 6.055999 4.040710 2.739821 1.910339 8 N 5.634126 6.204703 2.977174 2.938845 2.485782 9 N 2.562885 5.662754 5.326310 4.204121 5.167976 10 N 9.352203 11.781016 12.255302 11.749457 12.726757 11 C 6.837216 6.570864 4.512610 4.002273 3.132727 12 C 6.900969 6.794812 3.014526 4.231891 3.728311 13 C 4.671550 6.140024 2.758006 2.414681 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958882 16 C 3.617384 2.337399 3.602745 2.807238 3.190431 17 C 4.738738 1.344633 3.988857 4.125597 4.397081 18 C 5.668582 2.402002 3.558839 5.043933 5.341881 19 C 5.854864 3.583086 2.339857 4.857131 5.126132 20 C 5.130067 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873791 3.238643 2.400725 3.214755 22 C 1.743808 5.045885 4.663674 2.908989 3.875528 23 C 1.714979 6.074133 7.059234 4.514500 5.441475 24 C 2.543202 6.206795 6.650778 4.946317 5.920659 25 C 3.989234 7.223623 7.697045 6.400945 7.377664 26 C 4.705738 8.068695 9.030517 7.372725 8.335943 27 C 6.079597 9.154692 10.070319 8.703364 9.673053 28 C 6.767562 9.480223 9.959091 9.170656 10.148274 29 C 6.299400 8.779578 8.773720 8.418613 9.386709 30 C 4.984026 7.641572 7.564645 7.034947 8.002511 31 C 8.197106 10.736828 11.213660 10.596730 11.574217 32 H 7.352317 6.863053 5.486963 4.584113 3.633214 33 H 7.406520 7.253145 2.737286 4.923389 4.573321 34 H 3.017641 2.587246 4.482194 2.439953 2.839555 35 H 6.318174 2.661426 4.490231 6.026277 6.368977 36 H 3.733872 5.619295 3.029664 3.327213 4.060541 37 H 2.444696 6.689257 8.096385 5.282411 6.154276 38 H 4.431560 8.051865 9.369307 7.234316 8.165386 39 H 6.775511 9.896055 11.083039 9.497807 10.454976 40 H 7.123146 9.273112 8.914114 9.030783 9.980979 41 H 4.918500 7.250355 6.643322 6.581233 7.521416 42 H 5.267627 6.497663 2.224018 3.351869 3.512604 43 H 4.666435 6.967229 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699051 14.237252 13.664967 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200970 14.602790 13 C 3.608953 2.433214 1.453653 4.892128 12.323468 14 C 4.483230 2.890400 2.442540 3.774919 11.368318 15 C 4.964853 3.796133 3.315162 3.604448 10.972112 16 C 5.587585 4.290215 4.232040 4.024883 11.129098 17 C 6.169070 5.236755 5.156548 4.838940 11.391534 18 C 6.433185 5.900213 5.522794 5.126442 11.274770 19 C 5.689308 5.400396 4.755108 5.072890 11.463740 20 C 4.802986 4.316376 3.554086 4.522565 11.463550 21 C 5.793166 4.353397 3.768893 2.409281 9.945548 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247345 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817433 10.044894 9.751994 3.743086 4.826393 27 C 13.052376 11.344930 10.983777 4.878459 3.505831 28 C 13.233059 11.694413 11.182793 5.072181 2.591208 29 C 12.202726 10.805765 10.184524 4.219928 3.506298 30 C 10.875596 9.433808 8.845836 2.835775 4.827476 31 C 14.592096 13.098994 12.550707 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345827 14.520987 34 H 5.902435 4.280979 4.497672 4.102287 11.204087 35 H 7.465458 6.981759 6.606083 5.585070 11.054785 36 H 6.046763 4.896586 4.044462 2.566629 9.704419 37 H 10.040464 8.017292 8.055454 3.346257 7.734448 38 H 11.857314 9.960625 9.809593 4.102905 5.626910 39 H 13.960280 12.182549 11.890605 5.843231 3.488282 40 H 12.521950 11.278984 10.552443 4.848529 3.489133 41 H 10.100828 8.806587 8.111360 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123277 43 H 4.151318 2.778064 2.083236 5.078780 12.379515 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720759 4.144348 2.695856 1.567882 0.000000 16 C 5.116653 5.057508 3.898220 2.589665 1.478453 17 C 5.835198 5.739921 4.984263 3.819894 2.449582 18 C 6.398206 5.872320 5.301033 4.368240 2.816614 19 C 5.875098 4.962058 4.502877 3.884360 2.437482 20 C 4.942802 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594265 1.467412 1.580338 22 C 6.623083 6.177083 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382868 6.024533 4.833312 4.740903 25 C 10.211244 9.655285 7.301250 6.185126 5.972860 26 C 11.292286 10.882481 8.499216 7.339271 7.181637 27 C 12.584959 12.072779 9.697107 8.585156 8.355215 28 C 12.903027 12.175747 9.859111 8.844178 8.507820 29 C 11.977700 11.100387 8.854983 7.920840 7.522766 30 C 10.613763 9.797339 7.528361 6.552864 6.197593 31 C 14.299502 13.511065 11.215554 10.236613 9.863226 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195541 5.483791 4.174836 2.766743 2.218538 35 H 7.454253 6.919475 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750882 2.174989 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882037 38 H 11.217627 11.003702 8.618412 7.404169 7.350341 39 H 13.432659 13.014006 10.621125 9.482157 9.287498 40 H 12.408051 11.373871 9.223654 8.393300 7.924337 41 H 9.942568 8.981513 6.797487 5.919171 5.502498 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083293 3.661886 2.647708 22 C 3.118575 4.179303 4.711216 4.633629 3.880058 23 C 4.785103 5.670362 6.419443 6.697104 6.157761 24 C 4.862160 5.630128 6.080275 6.236501 5.774567 25 C 6.107470 6.701672 6.966245 7.141159 6.828471 26 C 7.155332 7.721655 8.096192 8.395765 8.118484 27 C 8.360318 8.825371 9.067372 9.361542 9.174821 28 C 8.658338 9.038451 9.058542 9.245146 9.130742 29 C 7.822636 8.191351 8.070011 8.127855 8.011505 30 C 6.521185 6.990948 6.966122 7.000406 6.782475 31 C 10.017829 10.326255 10.263016 10.451453 10.406329 32 H 5.664163 6.313781 7.002079 6.630668 5.798989 33 H 5.513603 6.103220 5.986544 4.899307 3.914156 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403369 3.725541 2.718674 37 H 5.620884 6.455968 7.292200 7.671047 7.171175 38 H 7.190517 7.817488 8.373544 8.754027 8.426578 39 H 9.207498 9.664783 9.977502 10.338953 10.161621 40 H 8.326635 8.617234 8.319231 8.282063 8.232136 41 H 5.995454 6.454574 6.286828 6.171608 5.937234 42 H 4.304576 5.236329 5.258081 4.251397 2.951244 43 H 4.680612 5.870451 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010793 6.458564 8.787054 8.609348 9.786126 34 H 2.952529 3.073430 4.322281 4.697461 6.032251 35 H 4.929620 5.373510 6.847099 6.424892 7.131611 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207030 7.351382 43 H 3.057996 4.073609 6.035687 6.087519 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247789 13.643856 12.776479 11.402041 33 H 11.074176 12.194526 12.175161 11.023483 9.775740 34 H 6.937763 8.214746 8.683250 7.987221 6.667027 35 H 8.197002 9.055388 8.979371 8.022939 7.045035 36 H 6.270540 7.329576 7.304659 6.205477 4.916339 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631814 9.740139 9.747518 8.640741 7.374747 43 H 8.487253 9.693074 9.916927 8.980143 7.666318 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073560 5.610189 6.085551 0.000000 35 H 10.098192 8.024358 6.979217 4.187780 0.000000 36 H 8.618727 6.901068 4.882461 3.961572 5.184226 37 H 6.628427 9.736952 9.759679 5.032446 7.664697 38 H 4.579120 11.772929 11.295731 6.813326 8.525121 39 H 2.673591 14.052625 13.176776 8.982321 9.940501 40 H 2.673766 13.255366 11.196553 8.610430 8.216644 41 H 4.593569 10.783057 8.885533 6.287903 6.415580 42 H 11.050042 5.198643 2.576485 4.789562 6.248638 43 H 11.272343 4.796765 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243083 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514096 6.336645 4.950902 4.297927 0.000000 41 H 4.097646 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882140 10.717043 8.887270 43 H 3.194339 6.906352 8.550974 10.577598 9.394395 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010076 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983378933 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000009 0.000005 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2529. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2529. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000968 0.000000124 -0.000000488 2 9 0.000000430 0.000001876 -0.000000519 3 9 0.000001214 -0.000000126 0.000000693 4 8 -0.000000403 0.000000016 -0.000000257 5 1 -0.000000398 0.000000060 -0.000000187 6 7 0.000000873 -0.000000110 0.000000444 7 7 0.000000038 -0.000000131 0.000000064 8 7 0.000000439 -0.000000376 0.000000369 9 7 -0.000000259 -0.000000212 -0.000000120 10 7 -0.000000629 -0.000000594 -0.000000163 11 6 0.000000346 0.000000040 0.000000172 12 6 0.000000918 -0.000000487 0.000000587 13 6 0.000000234 -0.000000651 0.000000421 14 6 -0.000000062 -0.000000220 0.000000113 15 6 0.000000407 0.000000402 -0.000000004 16 6 0.000000440 0.000000937 -0.000000113 17 6 0.000001002 0.000001210 -0.000000085 18 6 0.000001225 0.000001280 0.000000103 19 6 0.000001616 0.000000938 0.000000326 20 6 0.000001259 0.000000079 0.000000495 21 6 0.000000111 -0.000000251 0.000000182 22 6 -0.000000338 -0.000000149 -0.000000134 23 6 -0.000001132 0.000000028 -0.000000617 24 6 -0.000000765 -0.000000129 -0.000000213 25 6 -0.000000708 -0.000000189 -0.000000227 26 6 -0.000001183 -0.000000115 -0.000000536 27 6 -0.000001188 -0.000000174 -0.000000452 28 6 -0.000000691 -0.000000417 -0.000000180 29 6 -0.000000196 -0.000000489 0.000000117 30 6 -0.000000224 -0.000000460 0.000000044 31 6 -0.000000681 -0.000000450 -0.000000012 32 1 0.000000188 0.000000321 -0.000000035 33 1 0.000001234 -0.000000673 0.000000856 34 1 -0.000000102 0.000001031 -0.000000438 35 1 0.000001494 0.000001609 0.000000077 36 1 0.000000360 -0.000000565 0.000000396 37 1 -0.000001580 0.000000160 -0.000000796 38 1 -0.000001587 0.000000037 -0.000000757 39 1 -0.000001548 -0.000000113 -0.000000680 40 1 0.000000177 -0.000000663 0.000000342 41 1 0.000000144 -0.000000494 0.000000255 42 1 0.000000600 -0.000000873 0.000000619 43 1 -0.000000108 -0.000001038 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 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 0.000000201 RMS 0.000000042 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.82D-12 DEPred=-2.35D-12 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.26899279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25143 0.74857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81323 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14058 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 -0.00000 -0.00001 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 -0.00001 -0.00000 -0.09140 D76 3.02311 0.00000 0.00000 -0.00000 -0.00000 3.02311 D77 1.24751 -0.00000 0.00000 -0.00000 -0.00000 1.24751 D78 -1.92116 -0.00000 0.00000 -0.00000 -0.00000 -1.92116 D79 -2.68797 -0.00000 0.00000 -0.00000 -0.00000 -2.68797 D80 0.42654 -0.00000 0.00000 -0.00000 -0.00000 0.42654 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00001 0.00000 -0.00001 -3.14156 D86 0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 D87 -0.00064 -0.00000 -0.00001 -0.00000 -0.00001 -0.00065 D88 3.14094 -0.00000 -0.00001 -0.00000 -0.00001 3.14093 D89 -3.14148 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.608281D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732473 5.276428 7.318775 2 9 0 -1.124401 7.878709 3.771782 3 9 0 3.833939 9.718397 3.960073 4 8 0 3.139078 5.677520 4.877582 5 1 0 3.376410 5.429723 3.957975 6 7 0 5.319142 7.406068 0.969657 7 7 0 4.495486 6.001710 2.519261 8 7 0 4.997227 7.112997 3.110240 9 7 0 2.016848 7.547583 8.471756 10 7 0 -0.447717 9.373969 15.437928 11 6 0 4.708865 6.227700 1.237354 12 6 0 5.478509 7.936204 2.169389 13 6 0 4.933972 7.260239 4.555033 14 6 0 3.530282 6.987450 5.059165 15 6 0 2.380739 8.044583 4.920331 16 6 0 1.044460 7.520397 4.566194 17 6 0 0.090684 8.348036 4.105458 18 6 0 0.283316 9.778592 4.194145 19 6 0 1.558806 10.217523 4.182713 20 6 0 2.589549 9.395962 4.384079 21 6 0 3.039336 7.615314 6.291260 22 6 0 2.290213 6.928041 7.363108 23 6 0 1.089583 5.482282 8.895313 24 6 0 1.333002 6.743723 9.357242 25 6 0 0.942554 7.293527 10.668600 26 6 0 0.246935 6.522299 11.606544 27 6 0 -0.112762 7.051939 12.832772 28 6 0 0.221295 8.374068 13.142938 29 6 0 0.915944 9.154774 12.215117 30 6 0 1.270515 8.614382 10.990992 31 6 0 -0.148962 8.927366 14.412674 32 1 0 4.414228 5.518384 0.477268 33 1 0 5.925164 8.892202 2.399013 34 1 0 0.837596 6.466773 4.694195 35 1 0 -0.579333 10.398796 4.431514 36 1 0 3.646342 8.420478 6.691199 37 1 0 0.579861 4.667481 9.386916 38 1 0 -0.019762 5.495979 11.383280 39 1 0 -0.651434 6.446396 13.552210 40 1 0 1.174680 10.179403 12.455789 41 1 0 1.808527 9.212744 10.266872 42 1 0 5.278495 8.256949 4.810765 43 1 0 5.595320 6.522906 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245451 0.000000 3 F 5.952153 5.291979 0.000000 4 O 2.845846 4.923949 4.201588 0.000000 5 H 3.744464 5.127328 4.313011 0.981533 0.000000 6 N 7.596767 7.042339 4.061438 4.797128 4.075560 7 N 5.585303 6.055993 4.040711 2.739821 1.910339 8 N 5.634126 6.204698 2.977174 2.938845 2.485782 9 N 2.562885 5.662760 5.326307 4.204121 5.167975 10 N 9.352203 11.781030 12.255299 11.749457 12.726757 11 C 6.837215 6.570855 4.512611 4.002273 3.132727 12 C 6.900969 6.794805 3.014526 4.231891 3.728311 13 C 4.671550 6.140022 2.758005 2.414681 2.476543 14 C 3.356419 4.910985 2.959440 1.379105 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958882 16 C 3.617383 2.337399 3.602746 2.807237 3.190430 17 C 4.738740 1.344633 3.988858 4.125595 4.397079 18 C 5.668584 2.402002 3.558839 5.043932 5.341879 19 C 5.854866 3.583087 2.339856 4.857132 5.126131 20 C 5.130066 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873792 3.238640 2.400725 3.214755 22 C 1.743808 5.045888 4.663671 2.908989 3.875528 23 C 1.714979 6.074138 7.059232 4.514500 5.441475 24 C 2.543202 6.206802 6.650775 4.946317 5.920659 25 C 3.989234 7.223631 7.697042 6.400945 7.377664 26 C 4.705738 8.068699 9.030513 7.372725 8.335943 27 C 6.079597 9.154699 10.070315 8.703364 9.673052 28 C 6.767562 9.480234 9.959087 9.170656 10.148274 29 C 6.299400 8.779593 8.773718 8.418613 9.386708 30 C 4.984026 7.641586 7.564643 7.034946 8.002511 31 C 8.197106 10.736841 11.213657 10.596730 11.574217 32 H 7.352317 6.863043 5.486964 4.584113 3.633214 33 H 7.406520 7.253139 2.737285 4.923389 4.573321 34 H 3.017639 2.587245 4.482195 2.439953 2.839555 35 H 6.318179 2.661426 4.490231 6.026277 6.368975 36 H 3.733872 5.619297 3.029659 3.327213 4.060541 37 H 2.444696 6.689262 8.096382 5.282411 6.154276 38 H 4.431560 8.051865 9.369302 7.234316 8.165386 39 H 6.775511 9.896060 11.083035 9.497807 10.454975 40 H 7.123146 9.273131 8.914112 9.030783 9.980979 41 H 4.918500 7.250373 6.643320 6.581233 7.521416 42 H 5.267627 6.497663 2.224017 3.351869 3.512604 43 H 4.666436 6.967227 3.798649 2.601367 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237252 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831068 15.431968 12 C 1.321287 2.197956 1.339590 7.200969 14.602789 13 C 3.608953 2.433214 1.453653 4.892127 12.323467 14 C 4.483229 2.890400 2.442540 3.774919 11.368318 15 C 4.964851 3.796132 3.315161 3.604449 10.972113 16 C 5.587581 4.290212 4.232038 4.024885 11.129102 17 C 6.169062 5.236750 5.156544 4.838945 11.391544 18 C 6.433175 5.900207 5.522790 5.126450 11.274785 19 C 5.689300 5.400392 4.755105 5.072895 11.463750 20 C 4.802982 4.316374 3.554084 4.522566 11.463553 21 C 5.793165 4.353397 3.768892 2.409281 9.945549 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247345 7.169099 2.303191 7.766230 24 C 9.310188 7.570328 7.251755 1.377650 6.860313 25 C 10.641273 8.983532 8.579148 2.458613 5.385868 26 C 11.817432 10.044894 9.751994 3.743086 4.826393 27 C 13.052375 11.344930 10.983777 4.878459 3.505831 28 C 13.233058 11.694413 11.182793 5.072181 2.591208 29 C 12.202725 10.805765 10.184523 4.219928 3.506298 30 C 10.875595 9.433807 8.845835 2.835775 4.827477 31 C 14.592094 13.098993 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589349 16.196462 33 H 2.149166 3.226977 2.128962 7.345825 14.520985 34 H 5.902433 4.280979 4.497672 4.102287 11.204089 35 H 7.465446 6.981753 6.606078 5.585081 11.054806 36 H 6.046762 4.896585 4.044461 2.566629 9.704418 37 H 10.040463 8.017292 8.055454 3.346257 7.734448 38 H 11.857313 9.960625 9.809593 4.102905 5.626911 39 H 13.960279 12.182549 11.890605 5.843231 3.488282 40 H 12.521948 11.278983 10.552441 4.848530 3.489133 41 H 10.100827 8.806586 8.111358 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123276 43 H 4.151318 2.778064 2.083235 5.078780 12.379514 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611998 1.516216 0.000000 15 C 4.720758 4.144346 2.695856 1.567883 0.000000 16 C 5.116650 5.057505 3.898219 2.589665 1.478453 17 C 5.835190 5.739915 4.984262 3.819894 2.449582 18 C 6.398197 5.872312 5.301032 4.368240 2.816614 19 C 5.875091 4.962052 4.502877 3.884361 2.437483 20 C 4.942799 3.921968 3.175982 2.672387 1.468807 21 C 5.500433 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064527 4.789422 4.902341 24 C 8.808820 8.382867 6.024532 4.833312 4.740904 25 C 10.211244 9.655284 7.301249 6.185126 5.972861 26 C 11.292285 10.882480 8.499217 7.339271 7.181637 27 C 12.584959 12.072778 9.697107 8.585155 8.355215 28 C 12.903027 12.175746 9.859110 8.844177 8.507821 29 C 11.977700 11.100385 8.854982 7.920839 7.522769 30 C 10.613763 9.797337 7.528360 6.552864 6.197596 31 C 14.299501 13.511064 11.215553 10.236612 9.863228 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079888 2.879962 4.054621 4.431529 34 H 5.195540 5.483790 4.174836 2.766743 2.218538 35 H 7.454243 6.919467 6.345261 5.377748 3.813567 36 H 5.973412 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001984 5.728583 5.882037 38 H 11.217626 11.003702 8.618414 7.404169 7.350339 39 H 13.432659 13.014006 10.621126 9.482157 9.287498 40 H 12.408050 11.373870 9.223652 8.393299 7.924340 41 H 9.942567 8.981511 6.797484 5.919171 5.502502 42 H 4.148686 2.668286 1.085139 2.174760 2.907593 43 H 3.892959 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083296 3.661889 2.647708 22 C 3.118576 4.179306 4.711221 4.633633 3.880058 23 C 4.785104 5.670366 6.419448 6.697108 6.157761 24 C 4.862162 5.630134 6.080282 6.236507 5.774568 25 C 6.107473 6.701680 6.966255 7.141166 6.828473 26 C 7.155332 7.721659 8.096198 8.395769 8.118484 27 C 8.360319 8.825376 9.067380 9.361548 9.174821 28 C 8.658342 9.038461 9.058555 9.245154 9.130745 29 C 7.822642 8.191364 8.070028 8.127866 8.011509 30 C 6.521191 6.990960 6.966138 7.000417 6.782479 31 C 10.017833 10.326265 10.263030 10.451463 10.406332 32 H 5.664160 6.313773 7.002070 6.630661 5.798986 33 H 5.513600 6.103214 5.986537 4.899301 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403373 3.725544 2.718673 37 H 5.620885 6.455972 7.292206 7.671051 7.171176 38 H 7.190514 7.817488 8.373547 8.754028 8.426576 39 H 9.207498 9.664787 9.977508 10.338957 10.161621 40 H 8.326643 8.617249 8.319251 8.282077 8.232141 41 H 5.995462 6.454589 6.286848 6.171622 5.937240 42 H 4.304576 5.236329 5.258082 4.251398 2.951245 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342572 9.050858 9.478889 10.911778 33 H 5.010791 6.458563 8.787053 8.609347 9.786125 34 H 2.952528 3.073429 4.322280 4.697460 6.032251 35 H 4.929625 5.373517 6.847108 6.424904 7.131626 36 H 1.084757 2.125539 4.475280 3.907792 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207030 7.351381 43 H 3.057997 4.073609 6.035687 6.087519 7.361248 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643855 12.776479 11.402040 33 H 11.074174 12.194525 12.175159 11.023480 9.775737 34 H 6.937761 8.214745 8.683251 7.987224 6.667031 35 H 8.197012 9.055401 8.979390 8.022962 7.045057 36 H 6.270540 7.329576 7.304658 6.205476 4.916338 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631814 9.740139 9.747517 8.640739 7.374745 43 H 8.487254 9.693075 9.916926 8.980141 7.666316 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461957 4.166375 0.000000 34 H 10.073562 5.610188 6.085550 0.000000 35 H 10.098212 8.024347 6.979210 4.187780 0.000000 36 H 8.618727 6.901067 4.882459 3.961571 5.184231 37 H 6.628427 9.736952 9.759678 5.032446 7.664706 38 H 4.579120 11.772929 11.295730 6.813322 8.525127 39 H 2.673591 14.052624 13.176775 8.982319 9.940512 40 H 2.673766 13.255366 11.196550 8.610435 8.216672 41 H 4.593569 10.783057 8.885530 6.287908 6.415606 42 H 11.050041 5.198643 2.576485 4.789562 6.248639 43 H 11.272342 4.796765 3.545950 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333148 4.693644 2.450829 0.000000 40 H 6.514095 6.336645 4.950902 4.297927 0.000000 41 H 4.097644 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476804 8.882141 10.717044 8.887267 43 H 3.194340 6.906352 8.550977 10.577599 9.394392 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010072 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983177007 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000004 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2022. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 584. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001038 0.000000023 -0.000000503 2 9 0.000000636 0.000001924 -0.000000455 3 9 0.000001374 -0.000000113 0.000000637 4 8 -0.000000425 -0.000000014 -0.000000247 5 1 -0.000000397 0.000000065 -0.000000197 6 7 0.000000904 -0.000000126 0.000000417 7 7 0.000000054 -0.000000089 0.000000062 8 7 0.000000385 -0.000000405 0.000000351 9 7 -0.000000284 -0.000000252 0.000000037 10 7 -0.000000623 -0.000000593 -0.000000157 11 6 0.000000350 0.000000004 0.000000206 12 6 0.000000901 -0.000000471 0.000000626 13 6 0.000000253 -0.000000663 0.000000378 14 6 -0.000000002 -0.000000271 0.000000072 15 6 0.000000627 0.000000276 0.000000151 16 6 0.000000267 0.000000915 -0.000000217 17 6 0.000000739 0.000001388 -0.000000226 18 6 0.000001350 0.000001323 0.000000153 19 6 0.000001373 0.000000717 0.000000398 20 6 0.000001127 0.000000370 0.000000409 21 6 0.000000152 -0.000000224 0.000000167 22 6 -0.000000374 -0.000000114 -0.000000078 23 6 -0.000001144 0.000000105 -0.000000589 24 6 -0.000000716 -0.000000116 -0.000000308 25 6 -0.000000712 -0.000000215 -0.000000258 26 6 -0.000001137 -0.000000116 -0.000000542 27 6 -0.000001158 -0.000000230 -0.000000449 28 6 -0.000000681 -0.000000424 -0.000000200 29 6 -0.000000212 -0.000000455 0.000000071 30 6 -0.000000265 -0.000000463 0.000000019 31 6 -0.000000695 -0.000000429 0.000000032 32 1 0.000000199 0.000000315 -0.000000042 33 1 0.000001239 -0.000000653 0.000000854 34 1 -0.000000097 0.000000910 -0.000000435 35 1 0.000001563 0.000001553 0.000000104 36 1 0.000000378 -0.000000537 0.000000406 37 1 -0.000001576 0.000000176 -0.000000818 38 1 -0.000001554 0.000000033 -0.000000736 39 1 -0.000001515 -0.000000126 -0.000000655 40 1 0.000000144 -0.000000646 0.000000334 41 1 0.000000105 -0.000000484 0.000000248 42 1 0.000000607 -0.000000847 0.000000629 43 1 -0.000000124 -0.000001025 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 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 0.000000097 RMS 0.000000025 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 0.00D+00 DEPred=-4.61D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-1.40120149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60682 0.39318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 0.00000 0.00000 0.00000 0.00001 -0.09140 D76 3.02311 0.00000 0.00000 0.00000 0.00001 3.02311 D77 1.24751 0.00000 0.00000 0.00000 0.00000 1.24752 D78 -1.92116 0.00000 0.00000 0.00000 0.00000 -1.92116 D79 -2.68797 0.00000 0.00000 0.00000 0.00000 -2.68797 D80 0.42654 0.00000 0.00000 0.00000 0.00000 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D86 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D87 -0.00065 0.00000 0.00000 -0.00000 0.00000 -0.00065 D88 3.14093 0.00000 0.00000 -0.00000 0.00000 3.14093 D89 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.579056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732481 5.276425 7.318777 2 9 0 -1.124404 7.878716 3.771799 3 9 0 3.833939 9.718395 3.960066 4 8 0 3.139078 5.677519 4.877579 5 1 0 3.376409 5.429723 3.957972 6 7 0 5.319142 7.406066 0.969653 7 7 0 4.495483 6.001710 2.519258 8 7 0 4.997226 7.112995 3.110236 9 7 0 2.016850 7.547582 8.471756 10 7 0 -0.447730 9.373973 15.437920 11 6 0 4.708862 6.227699 1.237350 12 6 0 5.478510 7.936202 2.169386 13 6 0 4.933973 7.260238 4.555029 14 6 0 3.530283 6.987448 5.059164 15 6 0 2.380741 8.044582 4.920332 16 6 0 1.044460 7.520399 4.566199 17 6 0 0.090683 8.348040 4.105471 18 6 0 0.283318 9.778596 4.194161 19 6 0 1.558807 10.217524 4.182723 20 6 0 2.589551 9.395962 4.384081 21 6 0 3.039341 7.615312 6.291260 22 6 0 2.290218 6.928039 7.363109 23 6 0 1.089589 5.482280 8.895314 24 6 0 1.333006 6.743722 9.357242 25 6 0 0.942554 7.293526 10.668599 26 6 0 0.246938 6.522297 11.606543 27 6 0 -0.112763 7.051939 12.832770 28 6 0 0.221289 8.374070 13.142933 29 6 0 0.915936 9.154776 12.215111 30 6 0 1.270511 8.614383 10.990988 31 6 0 -0.148971 8.927369 14.412668 32 1 0 4.414224 5.518383 0.477265 33 1 0 5.925167 8.892198 2.399010 34 1 0 0.837596 6.466775 4.694198 35 1 0 -0.579330 10.398801 4.431537 36 1 0 3.646348 8.420475 6.691199 37 1 0 0.579868 4.667478 9.386917 38 1 0 -0.019755 5.495976 11.383281 39 1 0 -0.651433 6.446395 13.552209 40 1 0 1.174668 10.179407 12.455782 41 1 0 1.808520 9.212746 10.266867 42 1 0 5.278496 8.256948 4.810761 43 1 0 5.595322 6.522904 5.016527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245451 0.000000 3 F 5.952156 5.291977 0.000000 4 O 2.845846 4.923951 4.201588 0.000000 5 H 3.744464 5.127333 4.313010 0.981533 0.000000 6 N 7.596768 7.042351 4.061436 4.797129 4.075560 7 N 5.585302 6.056000 4.040708 2.739820 1.910339 8 N 5.634125 6.204704 2.977173 2.938845 2.485782 9 N 2.562885 5.662749 5.326311 4.204121 5.167976 10 N 9.352203 11.781004 12.255303 11.749458 12.726758 11 C 6.837216 6.570866 4.512608 4.002273 3.132727 12 C 6.900969 6.794814 3.014526 4.231891 3.728311 13 C 4.671549 6.140024 2.758006 2.414681 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719607 3.692246 2.415687 2.485939 2.958882 16 C 3.617385 2.337399 3.602745 2.807238 3.190432 17 C 4.738740 1.344633 3.988857 4.125597 4.397082 18 C 5.668584 2.402002 3.558839 5.043933 5.341882 19 C 5.854866 3.583086 2.339856 4.857132 5.126132 20 C 5.130068 4.058372 1.353607 3.791087 4.065928 21 C 2.869506 4.873790 3.238644 2.400725 3.214755 22 C 1.743808 5.045883 4.663674 2.908990 3.875529 23 C 1.714979 6.074131 7.059235 4.514500 5.441475 24 C 2.543202 6.206790 6.650778 4.946318 5.920659 25 C 3.989234 7.223615 7.697045 6.400945 7.377664 26 C 4.705738 8.068684 9.030517 7.372725 8.335943 27 C 6.079597 9.154680 10.070319 8.703365 9.673053 28 C 6.767562 9.480212 9.959091 9.170657 10.148274 29 C 6.299400 8.779569 8.773721 8.418614 9.386709 30 C 4.984026 7.641565 7.564646 7.034947 8.002512 31 C 8.197106 10.736817 11.213661 10.596731 11.574217 32 H 7.352318 6.863055 5.486960 4.584113 3.633213 33 H 7.406520 7.253147 2.737286 4.923389 4.573321 34 H 3.017642 2.587246 4.482194 2.439953 2.839556 35 H 6.318177 2.661426 4.490231 6.026277 6.368977 36 H 3.733871 5.619295 3.029666 3.327213 4.060542 37 H 2.444696 6.689256 8.096385 5.282411 6.154276 38 H 4.431560 8.051854 9.369306 7.234317 8.165386 39 H 6.775511 9.896042 11.083039 9.497807 10.454976 40 H 7.123146 9.273105 8.914115 9.030784 9.980979 41 H 4.918500 7.250351 6.643323 6.581234 7.521416 42 H 5.267626 6.497663 2.224018 3.351869 3.512604 43 H 4.666434 6.967229 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699051 14.237252 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892128 12.323470 14 C 4.483230 2.890400 2.442540 3.774919 11.368319 15 C 4.964853 3.796132 3.315162 3.604447 10.972109 16 C 5.587586 4.290215 4.232040 4.024879 11.129091 17 C 6.169073 5.236755 5.156549 4.838936 11.391525 18 C 6.433186 5.900212 5.522794 5.126439 11.274762 19 C 5.689309 5.400395 4.755108 5.072888 11.463735 20 C 4.802986 4.316375 3.554085 4.522564 11.463547 21 C 5.793167 4.353397 3.768893 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247345 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817433 10.044894 9.751994 3.743086 4.826393 27 C 13.052377 11.344931 10.983778 4.878459 3.505831 28 C 13.233060 11.694413 11.182794 5.072181 2.591208 29 C 12.202727 10.805765 10.184525 4.219928 3.506298 30 C 10.875597 9.433808 8.845837 2.835775 4.827477 31 C 14.592096 13.098994 12.550708 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345827 14.520988 34 H 5.902437 4.280980 4.497673 4.102283 11.204080 35 H 7.465459 6.981758 6.606083 5.585067 11.054775 36 H 6.046763 4.896585 4.044461 2.566630 9.704420 37 H 10.040464 8.017292 8.055454 3.346257 7.734448 38 H 11.857315 9.960625 9.809593 4.102905 5.626911 39 H 13.960281 12.182549 11.890606 5.843231 3.488282 40 H 12.521950 11.278984 10.552443 4.848530 3.489133 41 H 10.100829 8.806587 8.111360 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954232 12.123280 43 H 4.151317 2.778065 2.083236 5.078782 12.379519 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720759 4.144348 2.695855 1.567882 0.000000 16 C 5.116654 5.057509 3.898220 2.589665 1.478453 17 C 5.835199 5.739923 4.984263 3.819894 2.449582 18 C 6.398207 5.872321 5.301033 4.368240 2.816614 19 C 5.875098 4.962059 4.502877 3.884360 2.437482 20 C 4.942801 3.921972 3.175982 2.672387 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623083 6.177083 3.871060 2.617146 2.687381 23 C 8.502893 8.397765 6.064527 4.789422 4.902341 24 C 8.808821 8.382869 6.024533 4.833312 4.740902 25 C 10.211244 9.655286 7.301251 6.185126 5.972858 26 C 11.292286 10.882482 8.499218 7.339271 7.181635 27 C 12.584959 12.072780 9.697109 8.585156 8.355212 28 C 12.903027 12.175748 9.859113 8.844178 8.507817 29 C 11.977700 11.100388 8.854985 7.920840 7.522764 30 C 10.613763 9.797339 7.528362 6.552864 6.197592 31 C 14.299502 13.511066 11.215556 10.236613 9.863224 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079888 2.879962 4.054622 4.431532 34 H 5.195542 5.483792 4.174836 2.766743 2.218538 35 H 7.454254 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750882 2.174989 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882037 38 H 11.217627 11.003703 8.618414 7.404169 7.350339 39 H 13.432659 13.014007 10.621127 9.482157 9.287496 40 H 12.408051 11.373872 9.223655 8.393300 7.924335 41 H 9.942568 8.981514 6.797487 5.919172 5.502497 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083293 3.661887 2.647708 22 C 3.118574 4.179301 4.711215 4.633630 3.880058 23 C 4.785102 5.670361 6.419442 6.697105 6.157761 24 C 4.862157 5.630124 6.080272 6.236500 5.774566 25 C 6.107465 6.701667 6.966240 7.141156 6.828470 26 C 7.155326 7.721647 8.096185 8.395761 8.118482 27 C 8.360312 8.825362 9.067364 9.361538 9.174818 28 C 8.658333 9.038443 9.058535 9.245141 9.130740 29 C 7.822631 8.191345 8.070006 8.127852 8.011504 30 C 6.521182 6.990943 6.966118 7.000403 6.782474 31 C 10.017823 10.326247 10.263008 10.451449 10.406327 32 H 5.664164 6.313782 7.002080 6.630667 5.798988 33 H 5.513605 6.103222 5.986546 4.899308 3.914157 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403369 3.725542 2.718674 37 H 5.620883 6.455968 7.292200 7.671047 7.171176 38 H 7.190511 7.817479 8.373537 8.754022 8.426575 39 H 9.207492 9.664773 9.977493 10.338947 10.161618 40 H 8.326631 8.617228 8.319226 8.282060 8.232134 41 H 5.995451 6.454571 6.286826 6.171608 5.937234 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478889 10.911778 33 H 5.010793 6.458564 8.787054 8.609349 9.786127 34 H 2.952528 3.073428 4.322279 4.697457 6.032246 35 H 4.929620 5.373509 6.847099 6.424889 7.131606 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207031 7.351383 43 H 3.057996 4.073609 6.035686 6.087520 7.361251 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643855 12.776479 11.402040 33 H 11.074176 12.194528 12.175162 11.023484 9.775740 34 H 6.937757 8.214740 8.683244 7.987216 6.667023 35 H 8.196994 9.055379 8.979362 8.022932 7.045031 36 H 6.270541 7.329577 7.304660 6.205478 4.916339 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631815 9.740141 9.747520 8.640742 7.374748 43 H 8.487256 9.693078 9.916931 8.980146 7.666320 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073554 5.610191 6.085553 0.000000 35 H 10.098183 8.024358 6.979219 4.187780 0.000000 36 H 8.618728 6.901068 4.882461 3.961571 5.184226 37 H 6.628427 9.736952 9.759679 5.032445 7.664698 38 H 4.579120 11.772929 11.295732 6.813319 8.525113 39 H 2.673591 14.052624 13.176778 8.982314 9.940491 40 H 2.673766 13.255366 11.196554 8.610426 8.216638 41 H 4.593569 10.783057 8.885534 6.287900 6.415577 42 H 11.050044 5.198643 2.576485 4.789561 6.248637 43 H 11.272347 4.796765 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333149 4.693645 2.450829 0.000000 40 H 6.514097 6.336645 4.950902 4.297927 0.000000 41 H 4.097647 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476804 8.882142 10.717045 8.887271 43 H 3.194338 6.906352 8.550978 10.577602 9.394398 41 42 43 41 H 0.000000 42 H 6.536312 0.000000 43 H 7.010077 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201970 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3984431220 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1498. 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 3.44D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1998 1914. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001058 0.000000039 -0.000000532 2 9 0.000000718 0.000001928 -0.000000473 3 9 0.000001392 -0.000000099 0.000000719 4 8 -0.000000461 0.000000004 -0.000000184 5 1 -0.000000385 0.000000072 -0.000000226 6 7 0.000000862 -0.000000150 0.000000472 7 7 0.000000117 -0.000000124 0.000000062 8 7 0.000000392 -0.000000433 0.000000362 9 7 -0.000000274 -0.000000269 0.000000099 10 7 -0.000000601 -0.000000584 -0.000000085 11 6 0.000000359 0.000000028 0.000000160 12 6 0.000000878 -0.000000406 0.000000603 13 6 0.000000254 -0.000000666 0.000000361 14 6 0.000000117 -0.000000278 0.000000097 15 6 0.000000552 0.000000327 0.000000189 16 6 0.000000276 0.000000850 -0.000000179 17 6 0.000000634 0.000001519 -0.000000249 18 6 0.000001403 0.000001221 0.000000086 19 6 0.000001429 0.000000639 0.000000416 20 6 0.000001044 0.000000437 0.000000365 21 6 0.000000149 -0.000000229 0.000000102 22 6 -0.000000378 -0.000000127 -0.000000063 23 6 -0.000001187 0.000000107 -0.000000550 24 6 -0.000000697 -0.000000105 -0.000000358 25 6 -0.000000737 -0.000000233 -0.000000268 26 6 -0.000001181 -0.000000092 -0.000000552 27 6 -0.000001189 -0.000000306 -0.000000501 28 6 -0.000000646 -0.000000420 -0.000000209 29 6 -0.000000144 -0.000000466 0.000000031 30 6 -0.000000238 -0.000000443 0.000000034 31 6 -0.000000730 -0.000000413 0.000000026 32 1 0.000000202 0.000000304 -0.000000034 33 1 0.000001240 -0.000000649 0.000000845 34 1 -0.000000104 0.000000893 -0.000000403 35 1 0.000001539 0.000001566 0.000000047 36 1 0.000000376 -0.000000540 0.000000399 37 1 -0.000001567 0.000000184 -0.000000822 38 1 -0.000001577 0.000000051 -0.000000743 39 1 -0.000001536 -0.000000119 -0.000000650 40 1 0.000000177 -0.000000644 0.000000357 41 1 0.000000117 -0.000000499 0.000000269 42 1 0.000000607 -0.000000851 0.000000628 43 1 -0.000000144 -0.000001023 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000052 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= 3.46D-11 DEPred=-2.58D-12 R=-1.34D+01 Trust test=-1.34D+01 RLast= 2.17D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-7.15377876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52909 0.47091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002458 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00001 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00001 2.45040 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00001 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00000 -0.00002 -0.00002 -0.09142 D76 3.02311 -0.00000 -0.00000 -0.00002 -0.00002 3.02309 D77 1.24752 -0.00000 -0.00000 -0.00002 -0.00002 1.24750 D78 -1.92116 -0.00000 -0.00000 -0.00002 -0.00002 -1.92118 D79 -2.68797 -0.00000 -0.00000 -0.00002 -0.00002 -2.68799 D80 0.42654 -0.00000 -0.00000 -0.00002 -0.00002 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00000 0.00001 0.00001 -3.14155 D86 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00003 D87 -0.00065 -0.00000 -0.00000 0.00001 0.00001 -0.00064 D88 3.14093 -0.00000 -0.00000 0.00001 0.00000 3.14094 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.018914D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732439 5.276440 7.318765 2 9 0 -1.124397 7.878699 3.771741 3 9 0 3.833936 9.718401 3.960076 4 8 0 3.139075 5.677523 4.877585 5 1 0 3.376415 5.429723 3.957981 6 7 0 5.319155 7.406065 0.969669 7 7 0 4.495501 6.001707 2.519273 8 7 0 4.997233 7.112998 3.110251 9 7 0 2.016837 7.547587 8.471756 10 7 0 -0.447675 9.373955 15.437951 11 6 0 4.708884 6.227694 1.237366 12 6 0 5.478513 7.936206 2.169400 13 6 0 4.933969 7.260244 4.555043 14 6 0 3.530276 6.987454 5.059168 15 6 0 2.380731 8.044584 4.920323 16 6 0 1.044457 7.520395 4.566176 17 6 0 0.090683 8.348030 4.105428 18 6 0 0.283311 9.778587 4.194114 19 6 0 1.558799 10.217520 4.182693 20 6 0 2.589542 9.395964 4.384071 21 6 0 3.039320 7.615320 6.291258 22 6 0 2.290194 6.928049 7.363104 23 6 0 1.089555 5.482293 8.895305 24 6 0 1.332988 6.743729 9.357240 25 6 0 0.942550 7.293529 10.668603 26 6 0 0.246937 6.522298 11.606549 27 6 0 -0.112749 7.051935 12.832783 28 6 0 0.221315 8.374061 13.142950 29 6 0 0.915958 9.154769 12.215127 30 6 0 1.270518 8.614381 10.990997 31 6 0 -0.148930 8.927355 14.412693 32 1 0 4.414256 5.518373 0.477281 33 1 0 5.925161 8.892207 2.399023 34 1 0 0.837593 6.466770 4.694177 35 1 0 -0.579343 10.398789 4.431472 36 1 0 3.646322 8.420487 6.691198 37 1 0 0.579827 4.667494 9.386905 38 1 0 -0.019764 5.495980 11.383283 39 1 0 -0.651416 6.446390 13.552223 40 1 0 1.174699 10.179397 12.455802 41 1 0 1.808525 9.212745 10.266875 42 1 0 5.278488 8.256956 4.810775 43 1 0 5.595315 6.522913 5.016548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952150 5.291979 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127326 4.313014 0.981533 0.000000 6 N 7.596766 7.042326 4.061442 4.797126 4.075559 7 N 5.585306 6.055991 4.040718 2.739822 1.910340 8 N 5.634129 6.204693 2.977178 2.938845 2.485782 9 N 2.562885 5.662785 5.326306 4.204120 5.167975 10 N 9.352203 11.781095 12.255302 11.749455 12.726756 11 C 6.837215 6.570848 4.512618 4.002273 3.132727 12 C 6.900969 6.794794 3.014527 4.231889 3.728310 13 C 4.671555 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379105 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602747 2.807237 3.190429 17 C 4.738730 1.344633 3.988858 4.125594 4.397077 18 C 5.668575 2.402002 3.558839 5.043932 5.341878 19 C 5.854858 3.583086 2.339856 4.857131 5.126131 20 C 5.130061 4.058372 1.353608 3.791087 4.065929 21 C 2.869507 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045896 4.663669 2.908989 3.875528 23 C 1.714979 6.074146 7.059229 4.514501 5.441476 24 C 2.543202 6.206827 6.650774 4.946317 5.920659 25 C 3.989234 7.223670 7.697042 6.400944 7.377663 26 C 4.705738 8.068742 9.030514 7.372724 8.335943 27 C 6.079597 9.154750 10.070317 8.703363 9.673052 28 C 6.767562 9.480290 9.959089 9.170655 10.148273 29 C 6.299400 8.779645 8.773718 8.418611 9.386707 30 C 4.984026 7.641630 7.564643 7.034945 8.002510 31 C 8.197106 10.736902 11.213659 10.596728 11.574216 32 H 7.352317 6.863037 5.486973 4.584113 3.633214 33 H 7.406520 7.253125 2.737280 4.923387 4.573319 34 H 3.017630 2.587245 4.482196 2.439952 2.839554 35 H 6.318169 2.661425 4.490231 6.026276 6.368974 36 H 3.733874 5.619300 3.029654 3.327212 4.060541 37 H 2.444696 6.689267 8.096380 5.282412 6.154277 38 H 4.431560 8.051903 9.369303 7.234316 8.165386 39 H 6.775511 9.896113 11.083037 9.497806 10.454975 40 H 7.123146 9.273185 8.914113 9.030781 9.980977 41 H 4.918500 7.250412 6.643319 6.581231 7.521415 42 H 5.267632 6.497662 2.224015 3.351869 3.512604 43 H 4.666444 6.967225 3.798649 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630655 6.149583 0.000000 10 N 15.699048 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200966 14.602782 13 C 3.608953 2.433214 1.453653 4.892123 12.323455 14 C 4.483228 2.890402 2.442540 3.774918 11.368316 15 C 4.964848 3.796136 3.315162 3.604456 10.972128 16 C 5.587574 4.290214 4.232036 4.024901 11.129134 17 C 6.169053 5.236750 5.156541 4.838967 11.391594 18 C 6.433167 5.900209 5.522788 5.126470 11.274836 19 C 5.689296 5.400396 4.755105 5.072909 11.463785 20 C 4.802981 4.316380 3.554085 4.522572 11.463570 21 C 5.793164 4.353399 3.768893 2.409281 9.945548 22 C 7.090777 5.402239 5.044703 1.299100 8.870261 23 C 9.187281 7.247347 7.169100 2.303191 7.766230 24 C 9.310186 7.570329 7.251753 1.377650 6.860313 25 C 10.641272 8.983532 8.579145 2.458612 5.385868 26 C 11.817430 10.044894 9.751990 3.743085 4.826393 27 C 13.052374 11.344930 10.983773 4.878459 3.505831 28 C 13.233056 11.694411 11.182787 5.072180 2.591208 29 C 12.202723 10.805763 10.184518 4.219928 3.506299 30 C 10.875593 9.433806 8.845831 2.835775 4.827477 31 C 14.592093 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196466 33 H 2.149166 3.226977 2.128962 7.345821 14.520976 34 H 5.902426 4.280979 4.497670 4.102303 11.204120 35 H 7.465438 6.981754 6.606077 5.585106 11.054872 36 H 6.046761 4.896587 4.044461 2.566625 9.704411 37 H 10.040462 8.017294 8.055455 3.346257 7.734448 38 H 11.857312 9.960625 9.809590 4.102905 5.626911 39 H 13.960278 12.182548 11.890600 5.843231 3.488283 40 H 12.521946 11.278982 10.552435 4.848529 3.489133 41 H 10.100825 8.806585 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123263 43 H 4.151319 2.778062 2.083235 5.078772 12.379491 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611996 1.516216 0.000000 15 C 4.720759 4.144343 2.695857 1.567883 0.000000 16 C 5.116647 5.057498 3.898219 2.589665 1.478453 17 C 5.835186 5.739906 4.984261 3.819894 2.449582 18 C 6.398195 5.872304 5.301032 4.368240 2.816614 19 C 5.875092 4.962046 4.502877 3.884361 2.437483 20 C 4.942802 3.921965 3.175983 2.672387 1.468807 21 C 5.500434 4.800243 2.594266 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502893 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024529 4.833311 4.740909 25 C 10.211244 9.655281 7.301243 6.185125 5.972869 26 C 11.292286 10.882477 8.499210 7.339270 7.181646 27 C 12.584959 12.072774 9.697099 8.585154 8.355226 28 C 12.903027 12.175740 9.859100 8.844176 8.507833 29 C 11.977700 11.100380 8.854972 7.920837 7.522781 30 C 10.613763 9.797332 7.528351 6.552862 6.197606 31 C 14.299502 13.511058 11.215542 10.236611 9.863242 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079888 2.879963 4.054618 4.431524 34 H 5.195536 5.483783 4.174836 2.766743 2.218538 35 H 7.454241 6.919458 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750883 2.174988 2.208851 37 H 9.268135 9.315256 7.001986 5.728584 5.882036 38 H 11.217627 11.003699 8.618408 7.404168 7.350347 39 H 13.432660 13.014001 10.621117 9.482156 9.287509 40 H 12.408051 11.373864 9.223641 8.393297 7.924353 41 H 9.942567 8.981507 6.797476 5.919169 5.502511 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742884 4.083298 3.661889 2.647707 22 C 3.118581 4.179313 4.711226 4.633636 3.880059 23 C 4.785107 5.670371 6.419452 6.697110 6.157760 24 C 4.862176 5.630154 6.080301 6.236518 5.774573 25 C 6.107493 6.701710 6.966285 7.141185 6.828482 26 C 7.155354 7.721692 8.096230 8.395790 8.118494 27 C 8.360345 8.825416 9.067419 9.361573 9.174834 28 C 8.658370 9.038504 9.058599 9.245183 9.130759 29 C 7.822669 8.191405 8.070071 8.127895 8.011523 30 C 6.521215 6.990995 6.966174 7.000440 6.782490 31 C 10.017864 10.326312 10.263078 10.451495 10.406348 32 H 5.664159 6.313770 7.002069 6.630663 5.798990 33 H 5.513591 6.103202 5.986526 4.899291 3.914146 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403375 3.725544 2.718672 37 H 5.620886 6.455975 7.292207 7.671050 7.171174 38 H 7.190534 7.817516 8.373574 8.754045 8.426584 39 H 9.207525 9.664826 9.977547 10.338982 10.161634 40 H 8.326671 8.617292 8.319297 8.282108 8.232156 41 H 5.995483 6.454622 6.286882 6.171645 5.937250 42 H 4.304576 5.236329 5.258083 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478891 10.911780 33 H 5.010789 6.458560 8.787051 8.609343 9.786119 34 H 2.952530 3.073435 4.322286 4.697475 6.032272 35 H 4.929628 5.373524 6.847114 6.424926 7.131663 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207026 7.351374 43 H 3.057997 4.073608 6.035687 6.087512 7.361236 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776482 11.402043 33 H 11.074169 12.194519 12.175151 11.023472 9.775730 34 H 6.937784 8.214771 8.683279 7.987250 6.667053 35 H 8.197052 9.055450 8.979445 8.023017 7.045103 36 H 6.270535 7.329571 7.304652 6.205470 4.916332 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631807 9.740129 9.747506 8.640728 7.374736 43 H 8.487241 9.693058 9.916907 8.980122 7.666300 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073592 5.610185 6.085542 0.000000 35 H 10.098274 8.024345 6.979198 4.187780 0.000000 36 H 8.618720 6.901068 4.882457 3.961573 5.184235 37 H 6.628427 9.736952 9.759677 5.032449 7.664708 38 H 4.579120 11.772931 11.295725 6.813342 8.525160 39 H 2.673591 14.052627 13.176769 8.982346 9.940561 40 H 2.673766 13.255369 11.196541 8.610462 8.216731 41 H 4.593569 10.783059 8.885523 6.287929 6.415648 42 H 11.050028 5.198644 2.576485 4.789562 6.248641 43 H 11.272321 4.796763 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243083 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514088 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495336 7.476806 8.882135 10.717034 8.887255 43 H 3.194341 6.906354 8.550966 10.577582 9.394372 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010058 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977149084 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000025 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2174. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1970 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2174. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2504 1739. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001004 0.000000078 -0.000000484 2 9 0.000000582 0.000001894 -0.000000463 3 9 0.000001305 -0.000000106 0.000000668 4 8 -0.000000392 0.000000044 -0.000000314 5 1 -0.000000403 0.000000045 -0.000000162 6 7 0.000000914 -0.000000080 0.000000328 7 7 0.000000040 -0.000000053 0.000000096 8 7 0.000000370 -0.000000423 0.000000296 9 7 -0.000000245 -0.000000256 -0.000000118 10 7 -0.000000624 -0.000000620 -0.000000240 11 6 0.000000357 0.000000007 0.000000281 12 6 0.000000914 -0.000000540 0.000000678 13 6 0.000000211 -0.000000643 0.000000402 14 6 -0.000000134 -0.000000348 0.000000164 15 6 0.000000658 0.000000438 0.000000045 16 6 0.000000325 0.000000946 -0.000000183 17 6 0.000000807 0.000001323 -0.000000179 18 6 0.000001309 0.000001235 0.000000124 19 6 0.000001522 0.000000895 0.000000375 20 6 0.000001090 0.000000135 0.000000424 21 6 0.000000132 -0.000000246 0.000000217 22 6 -0.000000268 -0.000000100 -0.000000131 23 6 -0.000001099 0.000000062 -0.000000621 24 6 -0.000000776 -0.000000131 -0.000000243 25 6 -0.000000710 -0.000000182 -0.000000230 26 6 -0.000001159 -0.000000111 -0.000000531 27 6 -0.000001158 -0.000000092 -0.000000398 28 6 -0.000000706 -0.000000440 -0.000000179 29 6 -0.000000245 -0.000000487 0.000000178 30 6 -0.000000259 -0.000000479 0.000000043 31 6 -0.000000658 -0.000000453 -0.000000001 32 1 0.000000195 0.000000330 -0.000000048 33 1 0.000001232 -0.000000651 0.000000854 34 1 -0.000000092 0.000000962 -0.000000441 35 1 0.000001538 0.000001588 0.000000113 36 1 0.000000337 -0.000000561 0.000000399 37 1 -0.000001597 0.000000156 -0.000000811 38 1 -0.000001570 0.000000021 -0.000000749 39 1 -0.000001523 -0.000000116 -0.000000680 40 1 0.000000148 -0.000000672 0.000000324 41 1 0.000000130 -0.000000479 0.000000234 42 1 0.000000592 -0.000000858 0.000000622 43 1 -0.000000087 -0.000001032 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000030 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -3.05D-11 DEPred=-2.02D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 6.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.13921887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178883D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00001 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02311 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D86 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D87 -0.00064 -0.00000 0.00000 -0.00001 -0.00001 -0.00065 D88 3.14094 0.00000 0.00000 -0.00001 -0.00001 3.14093 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.272715D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732465 5.276430 7.318772 2 9 0 -1.124402 7.878708 3.771780 3 9 0 3.833936 9.718398 3.960070 4 8 0 3.139077 5.677520 4.877581 5 1 0 3.376413 5.429722 3.957975 6 7 0 5.319148 7.406066 0.969659 7 7 0 4.495491 6.001709 2.519263 8 7 0 4.997228 7.112997 3.110241 9 7 0 2.016846 7.547584 8.471756 10 7 0 -0.447709 9.373967 15.437931 11 6 0 4.708872 6.227697 1.237356 12 6 0 5.478510 7.936204 2.169391 13 6 0 4.933971 7.260241 4.555034 14 6 0 3.530281 6.987450 5.059165 15 6 0 2.380737 8.044583 4.920329 16 6 0 1.044459 7.520397 4.566191 17 6 0 0.090682 8.348035 4.105456 18 6 0 0.283314 9.778591 4.194146 19 6 0 1.558803 10.217522 4.182713 20 6 0 2.589546 9.395962 4.384077 21 6 0 3.039334 7.615315 6.291259 22 6 0 2.290210 6.928042 7.363107 23 6 0 1.089576 5.482285 8.895310 24 6 0 1.332999 6.743724 9.357241 25 6 0 0.942553 7.293527 10.668600 26 6 0 0.246935 6.522299 11.606544 27 6 0 -0.112760 7.051939 12.832773 28 6 0 0.221299 8.374067 13.142939 29 6 0 0.915947 9.154773 12.215118 30 6 0 1.270516 8.614382 10.990992 31 6 0 -0.148955 8.927364 14.412677 32 1 0 4.414238 5.518379 0.477271 33 1 0 5.925163 8.892203 2.399014 34 1 0 0.837596 6.466772 4.694191 35 1 0 -0.579336 10.398795 4.431516 36 1 0 3.646339 8.420479 6.691198 37 1 0 0.579852 4.667484 9.386912 38 1 0 -0.019764 5.495980 11.383279 39 1 0 -0.651432 6.446396 13.552212 40 1 0 1.174684 10.179402 12.455791 41 1 0 1.808527 9.212744 10.266871 42 1 0 5.278492 8.256952 4.810766 43 1 0 5.595320 6.522909 5.016534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245445 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127331 4.313012 0.981533 0.000000 6 N 7.596768 7.042343 4.061440 4.797128 4.075560 7 N 5.585304 6.055998 4.040713 2.739821 1.910339 8 N 5.634127 6.204700 2.977175 2.938845 2.485782 9 N 2.562885 5.662761 5.326309 4.204121 5.167976 10 N 9.352203 11.781036 12.255301 11.749457 12.726758 11 C 6.837216 6.570862 4.512613 4.002273 3.132727 12 C 6.900969 6.794807 3.014527 4.231890 3.728311 13 C 4.671552 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959442 1.379105 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617380 2.337399 3.602746 2.807238 3.190431 17 C 4.738735 1.344633 3.988857 4.125596 4.397081 18 C 5.668579 2.402002 3.558839 5.043933 5.341881 19 C 5.854862 3.583086 2.339856 4.857132 5.126133 20 C 5.130065 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045887 4.663672 2.908990 3.875529 23 C 1.714979 6.074134 7.059233 4.514501 5.441476 24 C 2.543202 6.206801 6.650776 4.946318 5.920660 25 C 3.989234 7.223633 7.697043 6.400945 7.377664 26 C 4.705739 8.068701 9.030514 7.372725 8.335944 27 C 6.079597 9.154702 10.070317 8.703365 9.673053 28 C 6.767562 9.480239 9.959089 9.170656 10.148274 29 C 6.299401 8.779597 8.773719 8.418613 9.386709 30 C 4.984026 7.641589 7.564644 7.034947 8.002511 31 C 8.197106 10.736846 11.213659 10.596730 11.574217 32 H 7.352318 6.863051 5.486967 4.584113 3.633214 33 H 7.406520 7.253138 2.737284 4.923388 4.573320 34 H 3.017637 2.587245 4.482194 2.439953 2.839556 35 H 6.318172 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619296 3.029661 3.327213 4.060542 37 H 2.444696 6.689257 8.096383 5.282412 6.154277 38 H 4.431561 8.051866 9.369304 7.234317 8.165387 39 H 6.775511 9.896063 11.083037 9.497807 10.454976 40 H 7.123146 9.273136 8.914113 9.030783 9.980979 41 H 4.918500 7.250375 6.643321 6.581233 7.521416 42 H 5.267628 6.497662 2.224016 3.351869 3.512604 43 H 4.666439 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892126 12.323464 14 C 4.483230 2.890401 2.442540 3.774919 11.368318 15 C 4.964852 3.796134 3.315161 3.604450 10.972116 16 C 5.587583 4.290215 4.232038 4.024887 11.129107 17 C 6.169067 5.236754 5.156546 4.838946 11.391549 18 C 6.433181 5.900212 5.522792 5.126449 11.274787 19 C 5.689306 5.400397 4.755107 5.072895 11.463752 20 C 4.802985 4.316377 3.554085 4.522566 11.463555 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579148 2.458612 5.385868 26 C 11.817433 10.044895 9.751993 3.743086 4.826393 27 C 13.052376 11.344931 10.983776 4.878459 3.505831 28 C 13.233059 11.694413 11.182791 5.072181 2.591208 29 C 12.202725 10.805764 10.184522 4.219928 3.506298 30 C 10.875595 9.433807 8.845834 2.835775 4.827477 31 C 14.592095 13.098993 12.550704 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902433 4.280980 4.497671 4.102290 11.204095 35 H 7.465453 6.981758 6.606081 5.585079 11.054808 36 H 6.046763 4.896586 4.044461 2.566628 9.704416 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960626 9.809593 4.102905 5.626911 39 H 13.960280 12.182549 11.890604 5.843231 3.488282 40 H 12.521949 11.278983 10.552439 4.848529 3.489133 41 H 10.100827 8.806586 8.111357 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123273 43 H 4.151318 2.778063 2.083235 5.078778 12.379509 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144346 2.695855 1.567882 0.000000 16 C 5.116653 5.057505 3.898219 2.589665 1.478453 17 C 5.835196 5.739917 4.984262 3.819894 2.449582 18 C 6.398204 5.872315 5.301032 4.368240 2.816614 19 C 5.875098 4.962055 4.502877 3.884361 2.437482 20 C 4.942803 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580339 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024532 4.833312 4.740904 25 C 10.211245 9.655284 7.301248 6.185126 5.972862 26 C 11.292286 10.882480 8.499215 7.339271 7.181638 27 C 12.584960 12.072778 9.697106 8.585155 8.355217 28 C 12.903028 12.175745 9.859108 8.844177 8.507823 29 C 11.977700 11.100384 8.854979 7.920839 7.522771 30 C 10.613763 9.797336 7.528357 6.552863 6.197598 31 C 14.299502 13.511063 11.215550 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454251 6.919470 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750882 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728583 5.882036 38 H 11.217627 11.003702 8.618413 7.404169 7.350341 39 H 13.432660 13.014005 10.621124 9.482157 9.287500 40 H 12.408051 11.373868 9.223649 8.393299 7.924342 41 H 9.942568 8.981510 6.797482 5.919170 5.502503 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118576 4.179305 4.711218 4.633631 3.880058 23 C 4.785102 5.670363 6.419444 6.697105 6.157760 24 C 4.862163 5.630133 6.080280 6.236505 5.774568 25 C 6.107475 6.701681 6.966254 7.141165 6.828473 26 C 7.155334 7.721660 8.096197 8.395769 8.118485 27 C 8.360322 8.825379 9.067381 9.361548 9.174823 28 C 8.658346 9.038464 9.058556 9.245155 9.130746 29 C 7.822645 8.191367 8.070029 8.127867 8.011511 30 C 6.521194 6.990962 6.966138 7.000417 6.782480 31 C 10.017838 10.326269 10.263032 10.451464 10.406334 32 H 5.664164 6.313780 7.002078 6.630669 5.798990 33 H 5.513599 6.103214 5.986538 4.899301 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403371 3.725543 2.718673 37 H 5.620883 6.455968 7.292200 7.671047 7.171174 38 H 7.190516 7.817488 8.373545 8.754027 8.426577 39 H 9.207502 9.664789 9.977508 10.338957 10.161622 40 H 8.326647 8.617253 8.319253 8.282078 8.232142 41 H 5.995465 6.454591 6.286848 6.171622 5.937241 42 H 4.304575 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050860 9.478890 10.911780 33 H 5.010791 6.458562 8.787053 8.609346 9.786124 34 H 2.952529 3.073430 4.322281 4.697463 6.032256 35 H 4.929623 5.373513 6.847102 6.424900 7.131624 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207029 7.351379 43 H 3.057996 4.073609 6.035688 6.087518 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643857 12.776480 11.402042 33 H 11.074173 12.194524 12.175157 11.023478 9.775736 34 H 6.937765 8.214751 8.683257 7.987230 6.667035 35 H 8.197010 9.055400 8.979390 8.022962 7.045056 36 H 6.270539 7.329575 7.304657 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631812 9.740137 9.747514 8.640735 7.374743 43 H 8.487252 9.693072 9.916922 8.980136 7.666312 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073568 5.610190 6.085548 0.000000 35 H 10.098213 8.024356 6.979211 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184229 37 H 6.628427 9.736953 9.759678 5.032445 7.664698 38 H 4.579120 11.772930 11.295729 6.813326 8.525124 39 H 2.673591 14.052626 13.176774 8.982325 9.940511 40 H 2.673766 13.255368 11.196548 8.610441 8.216673 41 H 4.593569 10.783058 8.885528 6.287912 6.415604 42 H 11.050038 5.198643 2.576484 4.789561 6.248637 43 H 11.272338 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514093 6.336646 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882140 10.717042 8.887264 43 H 3.194339 6.906354 8.550976 10.577597 9.394386 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010068 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982026662 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000017 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2992. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2465 2408. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001027 0.000000087 -0.000000550 2 9 0.000000566 0.000001906 -0.000000514 3 9 0.000001428 -0.000000091 0.000000652 4 8 -0.000000482 -0.000000007 -0.000000130 5 1 -0.000000373 0.000000079 -0.000000262 6 7 0.000000840 -0.000000222 0.000000619 7 7 0.000000052 -0.000000239 0.000000037 8 7 0.000000425 -0.000000358 0.000000454 9 7 -0.000000254 -0.000000252 0.000000069 10 7 -0.000000653 -0.000000497 0.000000120 11 6 0.000000400 0.000000114 0.000000023 12 6 0.000000908 -0.000000355 0.000000446 13 6 0.000000276 -0.000000676 0.000000416 14 6 0.000000158 -0.000000202 0.000000057 15 6 0.000000336 0.000000187 0.000000208 16 6 0.000000375 0.000000836 -0.000000165 17 6 0.000000856 0.000001398 -0.000000166 18 6 0.000001314 0.000001324 0.000000089 19 6 0.000001427 0.000000679 0.000000385 20 6 0.000001126 0.000000404 0.000000453 21 6 0.000000089 -0.000000229 0.000000091 22 6 -0.000000411 -0.000000134 -0.000000080 23 6 -0.000001227 0.000000071 -0.000000544 24 6 -0.000000677 -0.000000095 -0.000000342 25 6 -0.000000732 -0.000000245 -0.000000270 26 6 -0.000001201 -0.000000120 -0.000000489 27 6 -0.000001146 -0.000000224 -0.000000488 28 6 -0.000000672 -0.000000347 -0.000000093 29 6 -0.000000224 -0.000000540 0.000000087 30 6 -0.000000236 -0.000000362 0.000000061 31 6 -0.000000623 -0.000000592 -0.000000392 32 1 0.000000203 0.000000300 -0.000000006 33 1 0.000001235 -0.000000673 0.000000851 34 1 -0.000000097 0.000000994 -0.000000420 35 1 0.000001527 0.000001574 0.000000066 36 1 0.000000396 -0.000000548 0.000000389 37 1 -0.000001567 0.000000175 -0.000000808 38 1 -0.000001556 0.000000041 -0.000000747 39 1 -0.000001513 -0.000000131 -0.000000665 40 1 0.000000170 -0.000000649 0.000000331 41 1 0.000000104 -0.000000501 0.000000257 42 1 0.000000609 -0.000000857 0.000000624 43 1 -0.000000147 -0.000001024 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001906 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000044 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= -5.46D-12 DEPred=-3.27D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.42506913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178880D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 -0.00000 0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00002 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00001 0.00001 -2.85303 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80587 D53 0.03128 -0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49109 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00001 -0.00001 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 -0.00000 0.00000 -0.00004 -0.00004 -0.09144 D76 3.02311 -0.00000 0.00000 -0.00004 -0.00004 3.02307 D77 1.24751 -0.00000 0.00000 -0.00003 -0.00003 1.24748 D78 -1.92117 -0.00000 0.00000 -0.00003 -0.00003 -1.92120 D79 -2.68797 -0.00000 0.00000 -0.00003 -0.00003 -2.68801 D80 0.42654 -0.00000 0.00000 -0.00003 -0.00003 0.42651 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14156 0.00000 0.00000 0.00003 0.00003 -3.14153 D86 0.00002 0.00000 0.00000 0.00003 0.00003 0.00005 D87 -0.00065 0.00000 0.00000 0.00003 0.00003 -0.00062 D88 3.14093 -0.00000 0.00000 0.00003 0.00003 3.14096 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.779950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732395 5.276456 7.318750 2 9 0 -1.124391 7.878694 3.771689 3 9 0 3.833937 9.718405 3.960085 4 8 0 3.139068 5.677527 4.877589 5 1 0 3.376416 5.429724 3.957988 6 7 0 5.319172 7.406061 0.969684 7 7 0 4.495517 6.001701 2.519287 8 7 0 4.997238 7.112997 3.110265 9 7 0 2.016825 7.547592 8.471757 10 7 0 -0.447624 9.373936 15.437979 11 6 0 4.708906 6.227687 1.237381 12 6 0 5.478519 7.936206 2.169415 13 6 0 4.933964 7.260247 4.555056 14 6 0 3.530267 6.987458 5.059171 15 6 0 2.380722 8.044588 4.920315 16 6 0 1.044452 7.520395 4.566153 17 6 0 0.090684 8.348028 4.105390 18 6 0 0.283308 9.778585 4.194072 19 6 0 1.558796 10.217521 4.182667 20 6 0 2.589538 9.395966 4.384062 21 6 0 3.039301 7.615327 6.291255 22 6 0 2.290170 6.928057 7.363099 23 6 0 1.089518 5.482306 8.895294 24 6 0 1.332969 6.743735 9.357237 25 6 0 0.942546 7.293530 10.668607 26 6 0 0.246953 6.522292 11.606562 27 6 0 -0.112719 7.051924 12.832801 28 6 0 0.221338 8.374053 13.142967 29 6 0 0.915961 9.154768 12.215134 30 6 0 1.270508 8.614385 10.990999 31 6 0 -0.148892 8.927341 14.412715 32 1 0 4.414286 5.518362 0.477296 33 1 0 5.925160 8.892210 2.399038 34 1 0 0.837589 6.466771 4.694156 35 1 0 -0.579350 10.398787 4.431415 36 1 0 3.646299 8.420496 6.691198 37 1 0 0.579780 4.667510 9.386890 38 1 0 -0.019741 5.495971 11.383299 39 1 0 -0.651370 6.446373 13.552249 40 1 0 1.174697 10.179397 12.455807 41 1 0 1.808500 9.212754 10.266870 42 1 0 5.278482 8.256959 4.810789 43 1 0 5.595306 6.522917 5.016567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245428 0.000000 3 F 5.952144 5.291980 0.000000 4 O 2.845849 4.923945 4.201589 0.000000 5 H 3.744466 5.127321 4.313017 0.981533 0.000000 6 N 7.596764 7.042309 4.061447 4.797125 4.075557 7 N 5.585308 6.055986 4.040726 2.739823 1.910341 8 N 5.634131 6.204685 2.977182 2.938845 2.485781 9 N 2.562885 5.662818 5.326304 4.204118 5.167975 10 N 9.352203 11.781176 12.255305 11.749453 12.726755 11 C 6.837215 6.570837 4.512626 4.002273 3.132727 12 C 6.900969 6.794778 3.014528 4.231888 3.728308 13 C 4.671560 6.140017 2.758005 2.414681 2.476542 14 C 3.356422 4.910983 2.959438 1.379105 1.913847 15 C 3.719593 3.692246 2.415687 2.485939 2.958884 16 C 3.617363 2.337399 3.602748 2.807235 3.190427 17 C 4.738718 1.344633 3.988859 4.125593 4.397074 18 C 5.668565 2.402002 3.558839 5.043931 5.341876 19 C 5.854851 3.583087 2.339856 4.857131 5.126131 20 C 5.130054 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873798 3.238632 2.400724 3.214754 22 C 1.743808 5.045906 4.663664 2.908988 3.875528 23 C 1.714980 6.074158 7.059225 4.514501 5.441476 24 C 2.543202 6.206860 6.650771 4.946316 5.920658 25 C 3.989234 7.223720 7.697041 6.400942 7.377663 26 C 4.705738 8.068807 9.030515 7.372722 8.335942 27 C 6.079596 9.154823 10.070319 8.703361 9.673051 28 C 6.767562 9.480360 9.959090 9.170652 10.148272 29 C 6.299400 8.779703 8.773717 8.418609 9.386707 30 C 4.984026 7.641676 7.564640 7.034943 8.002510 31 C 8.197105 10.736979 11.213661 10.596726 11.574215 32 H 7.352316 6.863026 5.486982 4.584113 3.633214 33 H 7.406519 7.253107 2.737276 4.923385 4.573317 34 H 3.017619 2.587245 4.482197 2.439951 2.839552 35 H 6.318160 2.661425 4.490231 6.026276 6.368972 36 H 3.733877 5.619303 3.029646 3.327212 4.060541 37 H 2.444696 6.689274 8.096375 5.282413 6.154277 38 H 4.431560 8.051971 9.369306 7.234314 8.165386 39 H 6.775511 9.896194 11.083041 9.497803 10.454974 40 H 7.123146 9.273239 8.914111 9.030779 9.980976 41 H 4.918500 7.250444 6.643314 6.581230 7.521414 42 H 5.267637 6.497661 2.224012 3.351869 3.512603 43 H 4.666454 6.967222 3.798647 2.601366 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197964 6.630655 6.149580 0.000000 10 N 15.699046 14.237247 13.664952 7.611655 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339591 7.200962 14.602775 13 C 3.608953 2.433214 1.453653 4.892117 12.323440 14 C 4.483226 2.890404 2.442540 3.774917 11.368313 15 C 4.964845 3.796140 3.315162 3.604465 10.972145 16 C 5.587566 4.290214 4.232033 4.024921 11.129173 17 C 6.169039 5.236747 5.156535 4.838995 11.391657 18 C 6.433154 5.900208 5.522783 5.126500 11.274904 19 C 5.689288 5.400398 4.755103 5.072928 11.463830 20 C 4.802978 4.316384 3.554086 4.522581 11.463592 21 C 5.793162 4.353400 3.768893 2.409280 9.945547 22 C 7.090776 5.402241 5.044702 1.299100 8.870261 23 C 9.187279 7.247349 7.169100 2.303191 7.766230 24 C 9.310185 7.570329 7.251750 1.377650 6.860313 25 C 10.641270 8.983531 8.579141 2.458612 5.385868 26 C 11.817429 10.044893 9.751985 3.743085 4.826393 27 C 13.052372 11.344928 10.983766 4.878458 3.505831 28 C 13.233054 11.694410 11.182781 5.072180 2.591208 29 C 12.202721 10.805762 10.184513 4.219928 3.506298 30 C 10.875591 9.433806 8.845827 2.835775 4.827476 31 C 14.592090 13.098990 12.550692 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196470 33 H 2.149166 3.226977 2.128962 7.345815 14.520965 34 H 5.902419 4.280979 4.497667 4.102321 11.204156 35 H 7.465424 6.981752 6.606072 5.585141 11.054960 36 H 6.046760 4.896588 4.044462 2.566620 9.704403 37 H 10.040461 8.017296 8.055456 3.346257 7.734448 38 H 11.857310 9.960624 9.809584 4.102905 5.626911 39 H 13.960276 12.182546 11.890593 5.843231 3.488283 40 H 12.521944 11.278981 10.552430 4.848529 3.489132 41 H 10.100823 8.806586 8.111352 2.457355 5.644152 42 H 3.934434 3.309109 2.068702 4.954220 12.123247 43 H 4.151320 2.778059 2.083235 5.078761 12.379464 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611994 1.516216 0.000000 15 C 4.720760 4.144339 2.695858 1.567884 0.000000 16 C 5.116644 5.057490 3.898218 2.589665 1.478453 17 C 5.835178 5.739893 4.984258 3.819893 2.449582 18 C 6.398188 5.872292 5.301031 4.368241 2.816615 19 C 5.875090 4.962037 4.502877 3.884361 2.437483 20 C 4.942804 3.921960 3.175983 2.672387 1.468807 21 C 5.500434 4.800241 2.594266 1.467412 1.580338 22 C 6.623083 6.177078 3.871059 2.617146 2.687385 23 C 8.502893 8.397762 6.064528 4.789424 4.902342 24 C 8.808821 8.382861 6.024524 4.833311 4.740916 25 C 10.211245 9.655276 7.301235 6.185123 5.972880 26 C 11.292286 10.882471 8.499199 7.339268 7.181661 27 C 12.584960 12.072768 9.697086 8.585152 8.355242 28 C 12.903028 12.175734 9.859088 8.844174 8.507849 29 C 11.977700 11.100374 8.854962 7.920836 7.522793 30 C 10.613763 9.797328 7.528344 6.552861 6.197616 31 C 14.299502 13.511051 11.215528 10.236608 9.863258 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879963 4.054615 4.431517 34 H 5.195532 5.483776 4.174835 2.766743 2.218538 35 H 7.454233 6.919446 6.345262 5.377750 3.813568 36 H 5.973413 4.902865 2.750883 2.174988 2.208850 37 H 9.268136 9.315255 7.001987 5.728585 5.882035 38 H 11.217628 11.003694 8.618397 7.404167 7.350363 39 H 13.432660 13.013995 10.621103 9.482153 9.287527 40 H 12.408051 11.373858 9.223632 8.393295 7.924364 41 H 9.942568 8.981503 6.797472 5.919168 5.502518 42 H 4.148687 2.668286 1.085139 2.174760 2.907596 43 H 3.892957 3.180771 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639017 3.742887 4.083302 3.661892 2.647706 22 C 3.118587 4.179321 4.711235 4.633641 3.880059 23 C 4.785112 5.670380 6.419461 6.697114 6.157760 24 C 4.862194 5.630180 6.080327 6.236535 5.774580 25 C 6.107519 6.701750 6.966326 7.141212 6.828494 26 C 7.155387 7.721743 8.096281 8.395824 8.118511 27 C 8.360382 8.825473 9.067479 9.361613 9.174853 28 C 8.658405 9.038558 9.058657 9.245222 9.130777 29 C 7.822697 8.191451 8.070120 8.127928 8.011538 30 C 6.521239 6.991033 6.966214 7.000467 6.782502 31 C 10.017901 10.326372 10.263142 10.451538 10.406368 32 H 5.664156 6.313763 7.002063 6.630663 5.798994 33 H 5.513581 6.103187 5.986510 4.899278 3.914137 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397051 4.403379 3.725546 2.718670 37 H 5.620888 6.455980 7.292211 7.671052 7.171172 38 H 7.190569 7.817569 8.373626 8.754080 8.426602 39 H 9.207565 9.664889 9.977612 10.339026 10.161655 40 H 8.326697 8.617335 8.319344 8.282139 8.232169 41 H 5.995499 6.454648 6.286911 6.171664 5.937257 42 H 4.304576 5.236328 5.258084 4.251400 2.951246 43 H 4.680609 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102820 4.727193 3.023650 2.507574 1.399434 27 C 7.283164 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050860 9.478892 10.911783 33 H 5.010785 6.458557 8.787049 8.609338 9.786112 34 H 2.952532 3.073440 4.322291 4.697493 6.032297 35 H 4.929634 5.373536 6.847126 6.424959 7.131715 36 H 1.084757 2.125538 4.475280 3.907785 4.939648 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894673 4.629250 3.402382 41 H 4.457819 3.726088 4.039109 2.673876 2.143523 42 H 2.759964 4.148527 6.475284 6.207021 7.351366 43 H 3.057998 4.073607 6.035687 6.087503 7.361221 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247796 13.643862 12.776485 11.402045 33 H 11.074161 12.194510 12.175142 11.023464 9.775723 34 H 6.937816 8.214806 8.683311 7.987276 6.667075 35 H 8.197117 9.055525 8.979521 8.023081 7.045155 36 H 6.270529 7.329564 7.304645 6.205463 4.916327 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631795 9.740116 9.747492 8.640717 7.374728 43 H 8.487220 9.693034 9.916885 8.980104 7.666287 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461938 4.166375 0.000000 34 H 10.073626 5.610183 6.085533 0.000000 35 H 10.098357 8.024338 6.979182 4.187780 0.000000 36 H 8.618712 6.901069 4.882454 3.961574 5.184242 37 H 6.628426 9.736953 9.759675 5.032451 7.664715 38 H 4.579120 11.772935 11.295717 6.813377 8.525225 39 H 2.673591 14.052632 13.176759 8.982384 9.940643 40 H 2.673766 13.255372 11.196533 8.610485 8.216793 41 H 4.593569 10.783061 8.885517 6.287943 6.415687 42 H 11.050013 5.198644 2.576485 4.789563 6.248644 43 H 11.272296 4.796761 3.545957 4.768960 7.313765 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633891 2.243083 0.000000 39 H 8.333135 4.693644 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297927 0.000000 41 H 4.097635 4.789922 4.289913 4.949499 2.475389 42 H 2.495337 7.476807 8.882123 10.717019 8.887245 43 H 3.194342 6.906356 8.550944 10.577556 9.394355 41 42 43 41 H 0.000000 42 H 6.536294 0.000000 43 H 7.010050 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201949 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3970436547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000054 0.000033 -0.000024 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2714 78. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2116 1792. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001012 0.000000034 -0.000000439 2 9 0.000000638 0.000001901 -0.000000429 3 9 0.000001234 -0.000000128 0.000000700 4 8 -0.000000363 0.000000065 -0.000000376 5 1 -0.000000412 0.000000022 -0.000000127 6 7 0.000000938 -0.000000022 0.000000225 7 7 0.000000053 0.000000019 0.000000103 8 7 0.000000334 -0.000000425 0.000000208 9 7 -0.000000285 -0.000000253 -0.000000139 10 7 -0.000000602 -0.000000684 -0.000000414 11 6 0.000000319 -0.000000055 0.000000401 12 6 0.000000938 -0.000000609 0.000000794 13 6 0.000000193 -0.000000636 0.000000397 14 6 -0.000000224 -0.000000439 0.000000133 15 6 0.000000860 0.000000590 0.000000013 16 6 0.000000260 0.000000994 -0.000000208 17 6 0.000000706 0.000001349 -0.000000225 18 6 0.000001341 0.000001196 0.000000141 19 6 0.000001575 0.000000853 0.000000402 20 6 0.000001055 0.000000161 0.000000340 21 6 0.000000162 -0.000000238 0.000000240 22 6 -0.000000225 -0.000000099 -0.000000088 23 6 -0.000001044 0.000000077 -0.000000632 24 6 -0.000000808 -0.000000150 -0.000000232 25 6 -0.000000695 -0.000000163 -0.000000239 26 6 -0.000001144 -0.000000115 -0.000000568 27 6 -0.000001176 -0.000000070 -0.000000379 28 6 -0.000000729 -0.000000463 -0.000000177 29 6 -0.000000228 -0.000000461 0.000000187 30 6 -0.000000253 -0.000000539 0.000000016 31 6 -0.000000692 -0.000000366 0.000000216 32 1 0.000000189 0.000000337 -0.000000071 33 1 0.000001231 -0.000000635 0.000000854 34 1 -0.000000105 0.000000883 -0.000000439 35 1 0.000001546 0.000001586 0.000000135 36 1 0.000000337 -0.000000555 0.000000417 37 1 -0.000001602 0.000000158 -0.000000822 38 1 -0.000001583 0.000000019 -0.000000750 39 1 -0.000001539 -0.000000114 -0.000000688 40 1 0.000000150 -0.000000671 0.000000325 41 1 0.000000144 -0.000000475 0.000000233 42 1 0.000000587 -0.000000848 0.000000616 43 1 -0.000000067 -0.000001033 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001901 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 0.000000354 RMS 0.000000055 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -1.55D-11 DEPred=-1.78D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.22878651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35264 0.64736 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 0.00000 -0.00000 2.12707 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 -0.00000 0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 -0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 -0.00000 0.00000 3.12651 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01007 D20 -0.87105 0.00000 0.00001 -0.00000 0.00000 -0.87105 D21 -3.02769 0.00000 0.00001 -0.00000 0.00000 -3.02768 D22 1.18539 0.00000 0.00001 -0.00000 0.00000 1.18539 D23 2.25189 0.00000 0.00001 -0.00000 0.00001 2.25189 D24 0.09526 0.00000 0.00001 -0.00000 0.00001 0.09526 D25 -1.97485 0.00000 0.00001 -0.00000 0.00001 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00001 -0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00001 -0.00000 0.00000 2.45040 D42 -0.07508 0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 0.00000 -0.00000 0.10047 D44 2.67370 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 -0.00001 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00001 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00000 -0.00000 2.32128 D52 -0.80587 -0.00000 -0.00001 0.00000 -0.00000 -0.80588 D53 0.03127 -0.00000 0.00001 -0.00000 0.00000 0.03127 D54 3.04261 0.00000 0.00001 -0.00000 0.00000 3.04261 D55 -2.52025 -0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00001 -0.00000 0.00000 1.19204 D58 -2.07981 0.00000 0.00001 -0.00000 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69570 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09144 0.00000 0.00002 -0.00001 0.00001 -0.09143 D76 3.02307 0.00000 0.00002 -0.00001 0.00001 3.02308 D77 1.24748 0.00000 0.00002 -0.00001 0.00001 1.24749 D78 -1.92120 0.00000 0.00002 -0.00001 0.00001 -1.92119 D79 -2.68801 -0.00000 0.00002 -0.00001 0.00001 -2.68799 D80 0.42651 0.00000 0.00002 -0.00001 0.00001 0.42652 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00002 -0.00001 -0.00003 -3.14156 D86 0.00005 -0.00000 -0.00002 -0.00001 -0.00003 0.00002 D87 -0.00062 -0.00000 -0.00002 -0.00001 -0.00003 -0.00065 D88 3.14096 0.00000 -0.00002 -0.00001 -0.00003 3.14093 D89 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.535736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732425 5.276446 7.318760 2 9 0 -1.124397 7.878688 3.771721 3 9 0 3.833931 9.718404 3.960077 4 8 0 3.139075 5.677525 4.877587 5 1 0 3.376419 5.429724 3.957984 6 7 0 5.319164 7.406065 0.969675 7 7 0 4.495510 6.001706 2.519279 8 7 0 4.997235 7.113001 3.110256 9 7 0 2.016832 7.547590 8.471756 10 7 0 -0.447651 9.373947 15.437963 11 6 0 4.708897 6.227692 1.237373 12 6 0 5.478515 7.936209 2.169405 13 6 0 4.933966 7.260250 4.555048 14 6 0 3.530272 6.987457 5.059169 15 6 0 2.380725 8.044585 4.920319 16 6 0 1.044454 7.520391 4.566167 17 6 0 0.090680 8.348023 4.105413 18 6 0 0.283304 9.778580 4.194096 19 6 0 1.558791 10.217517 4.182681 20 6 0 2.589535 9.395963 4.384065 21 6 0 3.039312 7.615324 6.291256 22 6 0 2.290186 6.928053 7.363102 23 6 0 1.089543 5.482298 8.895301 24 6 0 1.332981 6.743732 9.357239 25 6 0 0.942548 7.293530 10.668605 26 6 0 0.246929 6.522302 11.606547 27 6 0 -0.112751 7.051936 12.832784 28 6 0 0.221326 8.374058 13.142957 29 6 0 0.915975 9.154764 12.215137 30 6 0 1.270529 8.614378 10.991004 31 6 0 -0.148912 8.927349 14.412703 32 1 0 4.414273 5.518368 0.477289 33 1 0 5.925159 8.892212 2.399028 34 1 0 0.837593 6.466766 4.694170 35 1 0 -0.579353 10.398781 4.431448 36 1 0 3.646311 8.420493 6.691197 37 1 0 0.579813 4.667499 9.386901 38 1 0 -0.019783 5.495987 11.383277 39 1 0 -0.651424 6.446393 13.552221 40 1 0 1.174726 10.179388 12.455816 41 1 0 1.808541 9.212740 10.266884 42 1 0 5.278483 8.256962 4.810779 43 1 0 5.595313 6.522921 5.016556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952148 5.291979 0.000000 4 O 2.845848 4.923946 4.201589 0.000000 5 H 3.744466 5.127325 4.313015 0.981533 0.000000 6 N 7.596766 7.042323 4.061445 4.797126 4.075558 7 N 5.585307 6.055990 4.040721 2.739822 1.910340 8 N 5.634130 6.204691 2.977179 2.938845 2.485781 9 N 2.562885 5.662797 5.326306 4.204120 5.167975 10 N 9.352203 11.781129 12.255304 11.749454 12.726756 11 C 6.837216 6.570846 4.512622 4.002273 3.132727 12 C 6.900970 6.794790 3.014528 4.231889 3.728309 13 C 4.671557 6.140019 2.758005 2.414681 2.476543 14 C 3.356421 4.910983 2.959440 1.379104 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958884 16 C 3.617369 2.337399 3.602747 2.807236 3.190429 17 C 4.738724 1.344633 3.988858 4.125594 4.397077 18 C 5.668570 2.402002 3.558839 5.043931 5.341878 19 C 5.854855 3.583086 2.339856 4.857131 5.126132 20 C 5.130058 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873796 3.238636 2.400725 3.214755 22 C 1.743808 5.045899 4.663667 2.908989 3.875528 23 C 1.714979 6.074149 7.059228 4.514501 5.441476 24 C 2.543202 6.206838 6.650773 4.946317 5.920659 25 C 3.989234 7.223688 7.697042 6.400944 7.377664 26 C 4.705738 8.068756 9.030513 7.372724 8.335943 27 C 6.079597 9.154769 10.070317 8.703363 9.673052 28 C 6.767562 9.480318 9.959090 9.170654 10.148273 29 C 6.299400 8.779679 8.773721 8.418610 9.386707 30 C 4.984026 7.641659 7.564645 7.034944 8.002510 31 C 8.197106 10.736934 11.213661 10.596728 11.574216 32 H 7.352317 6.863035 5.486976 4.584113 3.633214 33 H 7.406520 7.253120 2.737280 4.923386 4.573319 34 H 3.017625 2.587245 4.482196 2.439952 2.839554 35 H 6.318165 2.661425 4.490231 6.026276 6.368974 36 H 3.733875 5.619301 3.029652 3.327212 4.060541 37 H 2.444696 6.689269 8.096379 5.282413 6.154277 38 H 4.431560 8.051907 9.369301 7.234316 8.165387 39 H 6.775511 9.896128 11.083036 9.497806 10.454976 40 H 7.123146 9.273224 8.914116 9.030780 9.980977 41 H 4.918500 7.250446 6.643322 6.581230 7.521414 42 H 5.267634 6.497661 2.224014 3.351869 3.512603 43 H 4.666449 6.967224 3.798648 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630655 6.149581 0.000000 10 N 15.699047 14.237248 13.664956 7.611655 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602779 13 C 3.608953 2.433214 1.453653 4.892120 12.323448 14 C 4.483228 2.890403 2.442540 3.774917 11.368315 15 C 4.964849 3.796137 3.315162 3.604459 10.972135 16 C 5.587573 4.290214 4.232035 4.024908 11.129151 17 C 6.169050 5.236750 5.156539 4.838978 11.391620 18 C 6.433165 5.900209 5.522786 5.126482 11.274865 19 C 5.689295 5.400397 4.755104 5.072917 11.463804 20 C 4.802981 4.316381 3.554086 4.522576 11.463580 21 C 5.793164 4.353399 3.768893 2.409281 9.945548 22 C 7.090777 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251752 1.377650 6.860313 25 C 10.641272 8.983532 8.579143 2.458612 5.385868 26 C 11.817431 10.044894 9.751989 3.743086 4.826393 27 C 13.052374 11.344929 10.983771 4.878459 3.505831 28 C 13.233056 11.694411 11.182784 5.072180 2.591208 29 C 12.202723 10.805762 10.184514 4.219928 3.506298 30 C 10.875593 9.433805 8.845828 2.835775 4.827476 31 C 14.592092 13.098991 12.550696 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345819 14.520971 34 H 5.902425 4.280980 4.497669 4.102309 11.204135 35 H 7.465435 6.981754 6.606075 5.585119 11.054909 36 H 6.046761 4.896587 4.044461 2.566623 9.704407 37 H 10.040463 8.017295 8.055456 3.346257 7.734448 38 H 11.857312 9.960626 9.809591 4.102905 5.626911 39 H 13.960278 12.182548 11.890599 5.843231 3.488282 40 H 12.521946 11.278980 10.552430 4.848529 3.489132 41 H 10.100825 8.806584 8.111350 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954223 12.123255 43 H 4.151319 2.778061 2.083235 5.078767 12.379479 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720760 4.144343 2.695857 1.567883 0.000000 16 C 5.116648 5.057496 3.898218 2.589665 1.478453 17 C 5.835185 5.739903 4.984260 3.819893 2.449582 18 C 6.398194 5.872301 5.301032 4.368240 2.816614 19 C 5.875093 4.962045 4.502877 3.884361 2.437483 20 C 4.942804 3.921965 3.175983 2.672388 1.468807 21 C 5.500434 4.800243 2.594265 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687384 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382864 6.024527 4.833311 4.740911 25 C 10.211245 9.655279 7.301239 6.185124 5.972874 26 C 11.292287 10.882476 8.499208 7.339270 7.181649 27 C 12.584960 12.072772 9.697095 8.585154 8.355230 28 C 12.903028 12.175738 9.859094 8.844175 8.507840 29 C 11.977701 11.100377 8.854965 7.920836 7.522789 30 C 10.613764 9.797330 7.528345 6.552861 6.197614 31 C 14.299502 13.511055 11.215535 10.236609 9.863249 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879963 4.054617 4.431522 34 H 5.195536 5.483781 4.174835 2.766743 2.218538 35 H 7.454239 6.919456 6.345262 5.377749 3.813568 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618408 7.404169 7.350347 39 H 13.432660 13.014000 10.621114 9.482155 9.287512 40 H 12.408051 11.373860 9.223632 8.393295 7.924363 41 H 9.942568 8.981504 6.797469 5.919167 5.502521 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742885 4.083300 3.661891 2.647707 22 C 3.118583 4.179316 4.711230 4.633638 3.880059 23 C 4.785108 5.670374 6.419455 6.697111 6.157760 24 C 4.862182 5.630163 6.080310 6.236524 5.774575 25 C 6.107503 6.701725 6.966300 7.141195 6.828487 26 C 7.155360 7.721702 8.096240 8.395796 8.118497 27 C 8.360354 8.825430 9.067435 9.361583 9.174838 28 C 8.658384 9.038526 9.058623 9.245200 9.130767 29 C 7.822686 8.191432 8.070100 8.127916 8.011533 30 C 6.521231 6.991020 6.966200 7.000459 6.782500 31 C 10.017880 10.326337 10.263105 10.451513 10.406357 32 H 5.664160 6.313770 7.002069 6.630665 5.798993 33 H 5.513589 6.103198 5.986522 4.899288 3.914144 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403377 3.725546 2.718672 37 H 5.620886 6.455976 7.292208 7.671050 7.171173 38 H 7.190535 7.817519 8.373577 8.754046 8.426584 39 H 9.207532 9.664838 9.977560 10.338990 10.161637 40 H 8.326692 8.617324 8.319333 8.282133 8.232169 41 H 5.995502 6.454650 6.286913 6.171668 5.937262 42 H 4.304575 5.236328 5.258082 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458559 8.787051 8.609341 9.786117 34 H 2.952531 3.073436 4.322287 4.697481 6.032282 35 H 4.929630 5.373528 6.847117 6.424938 7.131682 36 H 1.084757 2.125538 4.475280 3.907788 4.939651 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207024 7.351370 43 H 3.057997 4.073607 6.035687 6.087508 7.361230 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247794 13.643861 12.776484 11.402045 33 H 11.074167 12.194516 12.175147 11.023468 9.775727 34 H 6.937790 8.214780 8.683292 7.987266 6.667068 35 H 8.197066 9.055470 8.979476 8.023054 7.045136 36 H 6.270534 7.329569 7.304649 6.205465 4.916328 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631804 9.740125 9.747499 8.640720 7.374729 43 H 8.487237 9.693052 9.916897 8.980109 7.666289 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461944 4.166375 0.000000 34 H 10.073606 5.610186 6.085539 0.000000 35 H 10.098309 8.024345 6.979194 4.187780 0.000000 36 H 8.618716 6.901069 4.882456 3.961573 5.184238 37 H 6.628427 9.736953 9.759677 5.032449 7.664710 38 H 4.579120 11.772932 11.295725 6.813344 8.525165 39 H 2.673591 14.052629 13.176767 8.982353 9.940577 40 H 2.673766 13.255372 11.196536 8.610480 8.216776 41 H 4.593569 10.783061 8.885519 6.287945 6.415687 42 H 11.050021 5.198644 2.576485 4.789562 6.248641 43 H 11.272309 4.796762 3.545954 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514083 6.336645 4.950902 4.297927 0.000000 41 H 4.097633 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882135 10.717031 8.887245 43 H 3.194340 6.906355 8.550966 10.577578 9.394356 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010044 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974032446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000033 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2136. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1404. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2242 2122. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001046 0.000000078 -0.000000520 2 9 0.000000517 0.000001877 -0.000000498 3 9 0.000001317 -0.000000102 0.000000683 4 8 -0.000000420 0.000000031 -0.000000276 5 1 -0.000000390 0.000000046 -0.000000183 6 7 0.000000916 -0.000000082 0.000000350 7 7 0.000000068 -0.000000069 0.000000083 8 7 0.000000375 -0.000000399 0.000000296 9 7 -0.000000207 -0.000000286 -0.000000010 10 7 -0.000000570 -0.000000671 -0.000000327 11 6 0.000000340 -0.000000028 0.000000261 12 6 0.000000901 -0.000000501 0.000000707 13 6 0.000000225 -0.000000654 0.000000386 14 6 -0.000000044 -0.000000284 0.000000116 15 6 0.000000518 0.000000362 0.000000060 16 6 0.000000364 0.000000926 -0.000000147 17 6 0.000000904 0.000001322 -0.000000157 18 6 0.000001276 0.000001265 0.000000103 19 6 0.000001544 0.000000846 0.000000379 20 6 0.000001125 0.000000196 0.000000432 21 6 0.000000122 -0.000000248 0.000000203 22 6 -0.000000311 -0.000000113 -0.000000118 23 6 -0.000001147 0.000000097 -0.000000605 24 6 -0.000000747 -0.000000101 -0.000000251 25 6 -0.000000722 -0.000000193 -0.000000229 26 6 -0.000001100 -0.000000108 -0.000000585 27 6 -0.000001159 -0.000000351 -0.000000468 28 6 -0.000000658 -0.000000480 -0.000000289 29 6 -0.000000164 -0.000000370 -0.000000024 30 6 -0.000000294 -0.000000516 -0.000000021 31 6 -0.000000805 -0.000000258 0.000000421 32 1 0.000000203 0.000000318 -0.000000051 33 1 0.000001226 -0.000000653 0.000000846 34 1 -0.000000096 0.000000984 -0.000000442 35 1 0.000001526 0.000001596 0.000000092 36 1 0.000000352 -0.000000548 0.000000396 37 1 -0.000001594 0.000000166 -0.000000819 38 1 -0.000001525 0.000000027 -0.000000716 39 1 -0.000001488 -0.000000136 -0.000000617 40 1 0.000000110 -0.000000624 0.000000338 41 1 0.000000068 -0.000000468 0.000000237 42 1 0.000000593 -0.000000864 0.000000623 43 1 -0.000000101 -0.000001031 0.000000343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001877 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 0.000000065 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= 1.18D-11 DEPred=-1.54D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-1.01409564D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19758 0.80242 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 -0.00000 0.00000 0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00001 -0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00001 0.00000 -3.02768 D22 1.18539 -0.00000 -0.00000 0.00001 0.00000 1.18540 D23 2.25189 0.00000 -0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 -0.00001 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 -0.00001 0.00001 0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00001 0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 -0.00000 0.00001 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 0.00000 -0.00001 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00001 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00001 -0.00001 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80588 D53 0.03127 -0.00000 -0.00000 0.00001 0.00001 0.03128 D54 3.04261 -0.00000 -0.00000 0.00001 0.00001 3.04262 D55 -2.52024 0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 -0.00000 0.00001 0.00000 0.49109 D57 1.19204 -0.00000 -0.00000 0.00001 0.00001 1.19205 D58 -2.07981 -0.00000 -0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 -0.00001 0.00003 0.00002 -0.09141 D76 3.02308 -0.00000 -0.00001 0.00003 0.00002 3.02310 D77 1.24749 0.00000 -0.00001 0.00002 0.00001 1.24750 D78 -1.92119 -0.00000 -0.00001 0.00002 0.00001 -1.92117 D79 -2.68799 0.00000 -0.00001 0.00002 0.00001 -2.68798 D80 0.42652 0.00000 -0.00001 0.00002 0.00001 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14156 0.00000 0.00002 0.00000 0.00003 -3.14153 D86 0.00002 0.00000 0.00002 0.00001 0.00003 0.00005 D87 -0.00065 0.00000 0.00002 0.00001 0.00003 -0.00062 D88 3.14093 0.00000 0.00002 0.00001 0.00003 3.14096 D89 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.852980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732444 5.276436 7.318765 2 9 0 -1.124399 7.878718 3.771765 3 9 0 3.833942 9.718398 3.960074 4 8 0 3.139071 5.677520 4.877580 5 1 0 3.376410 5.429722 3.957975 6 7 0 5.319155 7.406062 0.969664 7 7 0 4.495495 6.001705 2.519267 8 7 0 4.997230 7.112994 3.110246 9 7 0 2.016843 7.547583 8.471756 10 7 0 -0.447694 9.373962 15.437939 11 6 0 4.708879 6.227692 1.237360 12 6 0 5.478514 7.936200 2.169396 13 6 0 4.933969 7.260237 4.555038 14 6 0 3.530277 6.987449 5.059165 15 6 0 2.380736 8.044585 4.920326 16 6 0 1.044458 7.520402 4.566184 17 6 0 0.090685 8.348043 4.105447 18 6 0 0.283319 9.778599 4.194138 19 6 0 1.558809 10.217527 4.182710 20 6 0 2.589550 9.395965 4.384076 21 6 0 3.039328 7.615315 6.291258 22 6 0 2.290201 6.928044 7.363105 23 6 0 1.089558 5.482289 8.895304 24 6 0 1.332991 6.743725 9.357239 25 6 0 0.942550 7.293527 10.668601 26 6 0 0.246959 6.522289 11.606556 27 6 0 -0.112732 7.051929 12.832787 28 6 0 0.221306 8.374064 13.142943 29 6 0 0.915928 9.154779 12.215111 30 6 0 1.270493 8.614388 10.990983 31 6 0 -0.148944 8.927360 14.412683 32 1 0 4.414248 5.518374 0.477275 33 1 0 5.925165 8.892200 2.399021 34 1 0 0.837592 6.466777 4.694181 35 1 0 -0.579330 10.398804 4.431505 36 1 0 3.646334 8.420478 6.691199 37 1 0 0.579826 4.667492 9.386903 38 1 0 -0.019721 5.495963 11.383301 39 1 0 -0.651384 6.446378 13.552235 40 1 0 1.174649 10.179414 12.455776 41 1 0 1.808484 9.212758 10.266854 42 1 0 5.278491 8.256948 4.810771 43 1 0 5.595315 6.522904 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245439 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845848 4.923949 4.201590 0.000000 5 H 3.744466 5.127333 4.313014 0.981533 0.000000 6 N 7.596768 7.042341 4.061442 4.797127 4.075559 7 N 5.585306 6.056000 4.040716 2.739821 1.910339 8 N 5.634128 6.204699 2.977177 2.938845 2.485781 9 N 2.562885 5.662770 5.326309 4.204121 5.167976 10 N 9.352204 11.781056 12.255302 11.749457 12.726758 11 C 6.837217 6.570863 4.512617 4.002273 3.132727 12 C 6.900970 6.794804 3.014527 4.231889 3.728310 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958884 16 C 3.617376 2.337399 3.602746 2.807238 3.190433 17 C 4.738730 1.344633 3.988858 4.125596 4.397083 18 C 5.668574 2.402003 3.558839 5.043933 5.341883 19 C 5.854859 3.583087 2.339856 4.857132 5.126135 20 C 5.130063 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045889 4.663672 2.908990 3.875529 23 C 1.714979 6.074136 7.059232 4.514501 5.441477 24 C 2.543203 6.206810 6.650776 4.946318 5.920660 25 C 3.989234 7.223647 7.697043 6.400945 7.377665 26 C 4.705739 8.068734 9.030518 7.372725 8.335944 27 C 6.079597 9.154735 10.070320 8.703364 9.673054 28 C 6.767563 9.480257 9.959090 9.170656 10.148275 29 C 6.299401 8.779598 8.773716 8.418613 9.386709 30 C 4.984026 7.641586 7.564641 7.034947 8.002512 31 C 8.197106 10.736866 11.213659 10.596730 11.574218 32 H 7.352319 6.863054 5.486971 4.584113 3.633214 33 H 7.406520 7.253132 2.737280 4.923387 4.573319 34 H 3.017633 2.587245 4.482194 2.439952 2.839556 35 H 6.318166 2.661426 4.490231 6.026277 6.368979 36 H 3.733874 5.619297 3.029660 3.327213 4.060542 37 H 2.444696 6.689255 8.096382 5.282413 6.154277 38 H 4.431561 8.051913 9.369310 7.234316 8.165388 39 H 6.775511 9.896107 11.083042 9.497807 10.454977 40 H 7.123146 9.273126 8.914108 9.030783 9.980979 41 H 4.918500 7.250355 6.643314 6.581234 7.521416 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967228 3.798649 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149583 0.000000 10 N 15.699049 14.237251 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602785 13 C 3.608953 2.433214 1.453653 4.892124 12.323460 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964851 3.796136 3.315161 3.604453 10.972121 16 C 5.587581 4.290217 4.232038 4.024893 11.129117 17 C 6.169065 5.236757 5.156545 4.838954 11.391564 18 C 6.433180 5.900215 5.522792 5.126456 11.274802 19 C 5.689306 5.400400 4.755107 5.072900 11.463762 20 C 4.802985 4.316380 3.554085 4.522569 11.463560 21 C 5.793166 4.353399 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983533 8.579146 2.458612 5.385868 26 C 11.817432 10.044894 9.751990 3.743086 4.826393 27 C 13.052376 11.344930 10.983773 4.878459 3.505831 28 C 13.233058 11.694413 11.182789 5.072181 2.591208 29 C 12.202725 10.805765 10.184521 4.219928 3.506298 30 C 10.875595 9.433808 8.845834 2.835775 4.827477 31 C 14.592094 13.098993 12.550702 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345821 14.520978 34 H 5.902431 4.280981 4.497670 4.102297 11.204106 35 H 7.465452 6.981761 6.606081 5.585088 11.054827 36 H 6.046763 4.896587 4.044461 2.566626 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809588 4.102905 5.626910 39 H 13.960280 12.182548 11.890599 5.843231 3.488282 40 H 12.521948 11.278984 10.552440 4.848529 3.489133 41 H 10.100827 8.806588 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123267 43 H 4.151318 2.778062 2.083235 5.078774 12.379501 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144344 2.695855 1.567882 0.000000 16 C 5.116654 5.057503 3.898219 2.589665 1.478453 17 C 5.835197 5.739914 4.984261 3.819894 2.449582 18 C 6.398207 5.872313 5.301032 4.368240 2.816614 19 C 5.875101 4.962053 4.502877 3.884361 2.437482 20 C 4.942806 3.921968 3.175982 2.672388 1.468807 21 C 5.500435 4.800244 2.594264 1.467412 1.580339 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024530 4.833312 4.740907 25 C 10.211245 9.655282 7.301245 6.185125 5.972866 26 C 11.292287 10.882477 8.499209 7.339270 7.181648 27 C 12.584961 12.072775 9.697099 8.585154 8.355226 28 C 12.903028 12.175743 9.859104 8.844177 8.507828 29 C 11.977701 11.100383 8.854979 7.920839 7.522770 30 C 10.613764 9.797335 7.528358 6.552863 6.197596 31 C 14.299503 13.511061 11.215546 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054619 4.431524 34 H 5.195540 5.483785 4.174835 2.766742 2.218538 35 H 7.454253 6.919467 6.345261 5.377747 3.813566 36 H 5.973414 4.902868 2.750881 2.174989 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882035 38 H 11.217629 11.003699 8.618404 7.404168 7.350354 39 H 13.432661 13.014002 10.621115 9.482156 9.287511 40 H 12.408051 11.373868 9.223651 8.393299 7.924338 41 H 9.942568 8.981511 6.797487 5.919171 5.502495 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892957 3.180767 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083295 3.661888 2.647708 22 C 3.118578 4.179307 4.711220 4.633632 3.880058 23 C 4.785103 5.670364 6.419444 6.697105 6.157759 24 C 4.862169 5.630141 6.080286 6.236509 5.774570 25 C 6.107483 6.701692 6.966264 7.141172 6.828477 26 C 7.155353 7.721687 8.096223 8.395786 8.118495 27 C 8.360340 8.825405 9.067406 9.361565 9.174833 28 C 8.658356 9.038478 9.058570 9.245164 9.130751 29 C 7.822646 8.191367 8.070028 8.127865 8.011509 30 C 6.521192 6.990959 6.966133 7.000412 6.782477 31 C 10.017848 10.326284 10.263047 10.451474 10.406339 32 H 5.664166 6.313783 7.002083 6.630673 5.798994 33 H 5.513594 6.103209 5.986532 4.899296 3.914148 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725542 2.718673 37 H 5.620882 6.455966 7.292197 7.671044 7.171173 38 H 7.190543 7.817526 8.373581 8.754052 8.426592 39 H 9.207525 9.664823 9.977542 10.338980 10.161636 40 H 8.326641 8.617244 8.319242 8.282068 8.232136 41 H 5.995452 6.454572 6.286826 6.171605 5.937230 42 H 4.304574 5.236326 5.258079 4.251396 2.951242 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794661 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050861 9.478892 10.911782 33 H 5.010789 6.458560 8.787052 8.609344 9.786121 34 H 2.952530 3.073433 4.322283 4.697470 6.032265 35 H 4.929623 5.373515 6.847102 6.424907 7.131636 36 H 1.084757 2.125538 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475284 6.207027 7.351376 43 H 3.057996 4.073608 6.035689 6.087515 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643859 12.776481 11.402043 33 H 11.074169 12.194519 12.175153 11.023476 9.775734 34 H 6.937785 8.214769 8.683267 7.987231 6.667035 35 H 8.197041 9.055431 8.979407 8.022961 7.045051 36 H 6.270535 7.329571 7.304654 6.205474 4.916336 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631805 9.740129 9.747509 8.640735 7.374743 43 H 8.487240 9.693060 9.916915 8.980136 7.666314 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073579 5.610191 6.085543 0.000000 35 H 10.098232 8.024361 6.979205 4.187780 0.000000 36 H 8.618722 6.901070 4.882457 3.961573 5.184229 37 H 6.628427 9.736954 9.759677 5.032445 7.664695 38 H 4.579120 11.772935 11.295724 6.813353 8.525167 39 H 2.673591 14.052630 13.176768 8.982348 9.940552 40 H 2.673766 13.255368 11.196546 8.610437 8.216660 41 H 4.593569 10.783058 8.885528 6.287902 6.415579 42 H 11.050033 5.198643 2.576484 4.789560 6.248637 43 H 11.272330 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514094 6.336646 4.950902 4.297927 0.000000 41 H 4.097646 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882130 10.717032 8.887266 43 H 3.194338 6.906357 8.550958 10.577580 9.394391 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010078 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979926848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000008 0.000009 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1570. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1155 225. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000953 0.000000152 -0.000000536 2 9 0.000000692 0.000001971 -0.000000458 3 9 0.000001384 -0.000000115 0.000000627 4 8 -0.000000506 -0.000000003 -0.000000082 5 1 -0.000000385 0.000000105 -0.000000279 6 7 0.000000841 -0.000000249 0.000000612 7 7 0.000000082 -0.000000134 0.000000071 8 7 0.000000423 -0.000000433 0.000000470 9 7 -0.000000280 -0.000000190 -0.000000004 10 7 -0.000000697 -0.000000458 0.000000182 11 6 0.000000356 0.000000108 -0.000000043 12 6 0.000000905 -0.000000348 0.000000518 13 6 0.000000329 -0.000000678 0.000000354 14 6 0.000000235 -0.000000199 0.000000063 15 6 0.000000335 0.000000193 0.000000238 16 6 0.000000419 0.000000788 -0.000000203 17 6 0.000000638 0.000001443 -0.000000216 18 6 0.000001252 0.000001255 0.000000126 19 6 0.000001429 0.000000739 0.000000380 20 6 0.000001221 0.000000385 0.000000474 21 6 0.000000060 -0.000000255 0.000000088 22 6 -0.000000422 -0.000000154 -0.000000135 23 6 -0.000001250 0.000000022 -0.000000518 24 6 -0.000000693 -0.000000155 -0.000000324 25 6 -0.000000731 -0.000000270 -0.000000260 26 6 -0.000001229 -0.000000130 -0.000000434 27 6 -0.000001168 -0.000000304 -0.000000558 28 6 -0.000000643 -0.000000351 -0.000000178 29 6 -0.000000204 -0.000000549 0.000000028 30 6 -0.000000204 -0.000000278 0.000000102 31 6 -0.000000627 -0.000000581 -0.000000361 32 1 0.000000189 0.000000290 -0.000000017 33 1 0.000001264 -0.000000674 0.000000836 34 1 -0.000000099 0.000000987 -0.000000404 35 1 0.000001545 0.000001560 0.000000071 36 1 0.000000405 -0.000000567 0.000000378 37 1 -0.000001550 0.000000181 -0.000000796 38 1 -0.000001557 0.000000053 -0.000000750 39 1 -0.000001536 -0.000000123 -0.000000661 40 1 0.000000179 -0.000000639 0.000000343 41 1 0.000000119 -0.000000515 0.000000275 42 1 0.000000612 -0.000000875 0.000000632 43 1 -0.000000178 -0.000001007 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001971 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 0.000000286 RMS 0.000000037 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 4.55D-13 DEPred=-2.85D-11 R=-1.59D-02 Trust test=-1.59D-02 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.14417807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83593 0.16407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 -0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07981 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00001 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00000 -0.00000 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00000 -0.00000 -0.00000 -2.68799 D80 0.42653 -0.00000 -0.00000 -0.00000 -0.00001 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D86 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 D87 -0.00062 -0.00000 -0.00001 -0.00000 -0.00001 -0.00062 D88 3.14096 -0.00000 -0.00001 -0.00000 -0.00001 3.14096 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.094841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732433 5.276441 7.318762 2 9 0 -1.124397 7.878709 3.771745 3 9 0 3.833940 9.718400 3.960076 4 8 0 3.139071 5.677522 4.877583 5 1 0 3.376411 5.429723 3.957978 6 7 0 5.319159 7.406062 0.969669 7 7 0 4.495500 6.001705 2.519272 8 7 0 4.997232 7.112995 3.110251 9 7 0 2.016838 7.547586 8.471756 10 7 0 -0.447676 9.373955 15.437950 11 6 0 4.708886 6.227692 1.237366 12 6 0 5.478516 7.936202 2.169401 13 6 0 4.933968 7.260241 4.555043 14 6 0 3.530274 6.987452 5.059167 15 6 0 2.380732 8.044586 4.920324 16 6 0 1.044456 7.520399 4.566176 17 6 0 0.090684 8.348037 4.105431 18 6 0 0.283315 9.778593 4.194118 19 6 0 1.558804 10.217524 4.182696 20 6 0 2.589546 9.395965 4.384072 21 6 0 3.039321 7.615319 6.291258 22 6 0 2.290193 6.928048 7.363103 23 6 0 1.089549 5.482293 8.895302 24 6 0 1.332986 6.743728 9.357239 25 6 0 0.942550 7.293528 10.668603 26 6 0 0.246953 6.522291 11.606556 27 6 0 -0.112733 7.051929 12.832789 28 6 0 0.221314 8.374061 13.142950 29 6 0 0.915941 9.154774 12.215119 30 6 0 1.270501 8.614386 10.990990 31 6 0 -0.148931 8.927355 14.412692 32 1 0 4.414257 5.518372 0.477280 33 1 0 5.925165 8.892202 2.399025 34 1 0 0.837591 6.466775 4.694177 35 1 0 -0.579337 10.398798 4.431478 36 1 0 3.646325 8.420483 6.691199 37 1 0 0.579818 4.667496 9.386901 38 1 0 -0.019734 5.495968 11.383297 39 1 0 -0.651388 6.446379 13.552235 40 1 0 1.174669 10.179407 12.455788 41 1 0 1.808496 9.212754 10.266862 42 1 0 5.278489 8.256952 4.810775 43 1 0 5.595313 6.522909 5.016547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127328 4.313013 0.981533 0.000000 6 N 7.596767 7.042332 4.061443 4.797127 4.075559 7 N 5.585306 6.055995 4.040718 2.739822 1.910339 8 N 5.634129 6.204695 2.977177 2.938845 2.485781 9 N 2.562885 5.662783 5.326308 4.204120 5.167976 10 N 9.352203 11.781089 12.255304 11.749456 12.726757 11 C 6.837216 6.570854 4.512618 4.002273 3.132727 12 C 6.900970 6.794797 3.014528 4.231889 3.728309 13 C 4.671555 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617373 2.337399 3.602746 2.807237 3.190430 17 C 4.738728 1.344633 3.988858 4.125595 4.397079 18 C 5.668573 2.402002 3.558839 5.043932 5.341880 19 C 5.854858 3.583086 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873794 3.238638 2.400725 3.214755 22 C 1.743808 5.045894 4.663670 2.908990 3.875529 23 C 1.714979 6.074143 7.059230 4.514501 5.441477 24 C 2.543202 6.206824 6.650775 4.946317 5.920660 25 C 3.989234 7.223667 7.697043 6.400945 7.377664 26 C 4.705738 8.068751 9.030517 7.372724 8.335943 27 C 6.079597 9.154756 10.070320 8.703363 9.673053 28 C 6.767562 9.480285 9.959091 9.170655 10.148274 29 C 6.299400 8.779630 8.773718 8.418612 9.386708 30 C 4.984026 7.641614 7.564642 7.034946 8.002511 31 C 8.197106 10.736897 11.213661 10.596729 11.574217 32 H 7.352318 6.863044 5.486973 4.584113 3.633213 33 H 7.406520 7.253127 2.737281 4.923387 4.573319 34 H 3.017629 2.587245 4.482195 2.439952 2.839555 35 H 6.318167 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619299 3.029657 3.327213 4.060541 37 H 2.444696 6.689262 8.096380 5.282413 6.154277 38 H 4.431560 8.051923 9.369308 7.234316 8.165387 39 H 6.775511 9.896126 11.083041 9.497806 10.454976 40 H 7.123146 9.273162 8.914111 9.030782 9.980978 41 H 4.918500 7.250385 6.643316 6.581233 7.521416 42 H 5.267632 6.497661 2.224015 3.351869 3.512603 43 H 4.666445 6.967226 3.798649 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149582 0.000000 10 N 15.699049 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602783 13 C 3.608953 2.433214 1.453653 4.892122 12.323455 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964851 3.796137 3.315162 3.604456 10.972127 16 C 5.587578 4.290216 4.232037 4.024900 11.129132 17 C 6.169058 5.236753 5.156542 4.838966 11.391590 18 C 6.433172 5.900211 5.522789 5.126469 11.274832 19 C 5.689300 5.400398 4.755106 5.072909 11.463782 20 C 4.802984 4.316380 3.554086 4.522572 11.463569 21 C 5.793165 4.353399 3.768892 2.409281 9.945548 22 C 7.090778 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044893 9.751989 3.743086 4.826393 27 C 13.052375 11.344929 10.983771 4.878459 3.505831 28 C 13.233058 11.694412 11.182787 5.072181 2.591208 29 C 12.202724 10.805764 10.184519 4.219928 3.506298 30 C 10.875594 9.433807 8.845832 2.835775 4.827477 31 C 14.592094 13.098992 12.550700 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345821 14.520976 34 H 5.902429 4.280980 4.497670 4.102302 11.204118 35 H 7.465444 6.981756 6.606078 5.585104 11.054866 36 H 6.046762 4.896587 4.044461 2.566625 9.704411 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960624 9.809588 4.102905 5.626911 39 H 13.960279 12.182547 11.890598 5.843231 3.488283 40 H 12.521947 11.278983 10.552437 4.848529 3.489133 41 H 10.100826 8.806587 8.111357 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123262 43 H 4.151318 2.778061 2.083235 5.078771 12.379491 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144344 2.695856 1.567883 0.000000 16 C 5.116651 5.057500 3.898219 2.589665 1.478453 17 C 5.835191 5.739909 4.984261 3.819894 2.449582 18 C 6.398200 5.872308 5.301032 4.368240 2.816614 19 C 5.875096 4.962049 4.502877 3.884361 2.437483 20 C 4.942804 3.921967 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024528 4.833311 4.740909 25 C 10.211245 9.655281 7.301243 6.185125 5.972869 26 C 11.292287 10.882476 8.499207 7.339269 7.181650 27 C 12.584960 12.072774 9.697096 8.585154 8.355229 28 C 12.903028 12.175741 9.859100 8.844176 8.507833 29 C 11.977701 11.100381 8.854974 7.920838 7.522777 30 C 10.613764 9.797334 7.528354 6.552863 6.197602 31 C 14.299503 13.511059 11.215541 10.236611 9.863241 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431524 34 H 5.195539 5.483784 4.174835 2.766743 2.218538 35 H 7.454245 6.919462 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003698 8.618403 7.404168 7.350354 39 H 13.432661 13.014001 10.621113 9.482155 9.287514 40 H 12.408051 11.373866 9.223645 8.393298 7.924347 41 H 9.942568 8.981509 6.797482 5.919170 5.502503 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742883 4.083298 3.661890 2.647708 22 C 3.118580 4.179311 4.711225 4.633635 3.880059 23 C 4.785106 5.670369 6.419450 6.697109 6.157760 24 C 4.862175 5.630152 6.080299 6.236517 5.774573 25 C 6.107492 6.701708 6.966283 7.141184 6.828482 26 C 7.155360 7.721700 8.096238 8.395796 8.118498 27 C 8.360349 8.825421 9.067425 9.361578 9.174837 28 C 8.658368 9.038500 9.058595 9.245181 9.130758 29 C 7.822661 8.191393 8.070057 8.127886 8.011518 30 C 6.521206 6.990982 6.966160 7.000431 6.782485 31 C 10.017862 10.326309 10.263074 10.451493 10.406347 32 H 5.664163 6.313776 7.002075 6.630668 5.798993 33 H 5.513593 6.103205 5.986528 4.899293 3.914147 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403375 3.725545 2.718672 37 H 5.620884 6.455971 7.292203 7.671048 7.171173 38 H 7.190546 7.817533 8.373590 8.754057 8.426592 39 H 9.207533 9.664838 9.977559 10.338991 10.161640 40 H 8.326659 8.617273 8.319276 8.282092 8.232148 41 H 5.995468 6.454599 6.286857 6.171627 5.937240 42 H 4.304575 5.236327 5.258081 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010789 6.458560 8.787052 8.609343 9.786119 34 H 2.952530 3.073434 4.322284 4.697475 6.032272 35 H 4.929627 5.373522 6.847111 6.424923 7.131660 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207025 7.351373 43 H 3.057996 4.073608 6.035688 6.087511 7.361236 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074168 12.194518 12.175151 11.023474 9.775732 34 H 6.937790 8.214776 8.683277 7.987243 6.667046 35 H 8.197061 9.055457 8.979440 8.023000 7.045085 36 H 6.270534 7.329570 7.304652 6.205471 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631803 9.740126 9.747505 8.640730 7.374739 43 H 8.487236 9.693054 9.916907 8.980127 7.666305 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461949 4.166375 0.000000 34 H 10.073590 5.610189 6.085542 0.000000 35 H 10.098269 8.024351 6.979201 4.187780 0.000000 36 H 8.618720 6.901069 4.882457 3.961573 5.184234 37 H 6.628427 9.736953 9.759677 5.032446 7.664704 38 H 4.579120 11.772934 11.295723 6.813355 8.525179 39 H 2.673591 14.052630 13.176767 8.982354 9.940575 40 H 2.673766 13.255369 11.196544 8.610451 8.216704 41 H 4.593569 10.783059 8.885526 6.287915 6.415618 42 H 11.050028 5.198644 2.576485 4.789561 6.248639 43 H 11.272321 4.796763 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097642 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882129 10.717030 8.887260 43 H 3.194339 6.906355 8.550956 10.577575 9.394380 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010068 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977112169 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000964 0.000000104 -0.000000488 2 9 0.000000626 0.000001934 -0.000000440 3 9 0.000001431 -0.000000078 0.000000629 4 8 -0.000000461 -0.000000036 -0.000000211 5 1 -0.000000405 0.000000059 -0.000000227 6 7 0.000000851 -0.000000152 0.000000500 7 7 0.000000010 -0.000000166 0.000000072 8 7 0.000000425 -0.000000400 0.000000391 9 7 -0.000000291 -0.000000241 -0.000000085 10 7 -0.000000687 -0.000000550 -0.000000115 11 6 0.000000376 0.000000113 0.000000140 12 6 0.000000941 -0.000000463 0.000000517 13 6 0.000000264 -0.000000688 0.000000403 14 6 0.000000035 -0.000000174 0.000000103 15 6 0.000000523 0.000000180 0.000000117 16 6 0.000000335 0.000000913 -0.000000244 17 6 0.000000760 0.000001367 -0.000000184 18 6 0.000001293 0.000001271 0.000000173 19 6 0.000001460 0.000000840 0.000000439 20 6 0.000001048 0.000000277 0.000000344 21 6 0.000000080 -0.000000235 0.000000194 22 6 -0.000000277 -0.000000139 -0.000000107 23 6 -0.000001145 0.000000047 -0.000000571 24 6 -0.000000749 -0.000000123 -0.000000286 25 6 -0.000000720 -0.000000220 -0.000000235 26 6 -0.000001157 -0.000000120 -0.000000494 27 6 -0.000001154 -0.000000203 -0.000000463 28 6 -0.000000693 -0.000000396 -0.000000177 29 6 -0.000000247 -0.000000485 0.000000091 30 6 -0.000000252 -0.000000414 0.000000059 31 6 -0.000000625 -0.000000499 -0.000000095 32 1 0.000000180 0.000000319 -0.000000023 33 1 0.000001253 -0.000000664 0.000000858 34 1 -0.000000092 0.000000967 -0.000000432 35 1 0.000001561 0.000001562 0.000000128 36 1 0.000000371 -0.000000557 0.000000389 37 1 -0.000001580 0.000000161 -0.000000803 38 1 -0.000001529 0.000000024 -0.000000732 39 1 -0.000001508 -0.000000124 -0.000000659 40 1 0.000000123 -0.000000649 0.000000319 41 1 0.000000106 -0.000000486 0.000000240 42 1 0.000000604 -0.000000847 0.000000622 43 1 -0.000000119 -0.000001029 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001934 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000055 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= 3.68D-11 DEPred=-2.09D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.81153020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28006 0.71994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00002 -0.09141 D76 3.02309 0.00000 0.00001 0.00001 0.00002 3.02311 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42652 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D86 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00005 D87 -0.00062 0.00000 0.00000 -0.00000 0.00000 -0.00062 D88 3.14096 0.00000 0.00000 -0.00000 0.00000 3.14096 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.858586D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732459 5.276430 7.318769 2 9 0 -1.124401 7.878723 3.771784 3 9 0 3.833943 9.718397 3.960070 4 8 0 3.139073 5.677519 4.877578 5 1 0 3.376408 5.429722 3.957972 6 7 0 5.319149 7.406062 0.969658 7 7 0 4.495489 6.001706 2.519262 8 7 0 4.997228 7.112993 3.110241 9 7 0 2.016847 7.547581 8.471756 10 7 0 -0.447714 9.373968 15.437928 11 6 0 4.708871 6.227694 1.237355 12 6 0 5.478512 7.936199 2.169391 13 6 0 4.933971 7.260235 4.555033 14 6 0 3.530280 6.987448 5.059164 15 6 0 2.380740 8.044584 4.920330 16 6 0 1.044460 7.520403 4.566192 17 6 0 0.090685 8.348046 4.105461 18 6 0 0.283321 9.778601 4.194153 19 6 0 1.558811 10.217528 4.182720 20 6 0 2.589553 9.395964 4.384080 21 6 0 3.039335 7.615312 6.291259 22 6 0 2.290209 6.928041 7.363106 23 6 0 1.089571 5.482285 8.895307 24 6 0 1.332998 6.743723 9.357240 25 6 0 0.942552 7.293526 10.668599 26 6 0 0.246957 6.522290 11.606553 27 6 0 -0.112739 7.051931 12.832782 28 6 0 0.221297 8.374067 13.142937 29 6 0 0.915923 9.154781 12.215106 30 6 0 1.270493 8.614389 10.990981 31 6 0 -0.148959 8.927365 14.412674 32 1 0 4.414236 5.518377 0.477269 33 1 0 5.925166 8.892197 2.399015 34 1 0 0.837593 6.466779 4.694189 35 1 0 -0.579326 10.398807 4.431526 36 1 0 3.646343 8.420474 6.691200 37 1 0 0.579842 4.667486 9.386908 38 1 0 -0.019721 5.495963 11.383298 39 1 0 -0.651393 6.446381 13.552229 40 1 0 1.174642 10.179416 12.455771 41 1 0 1.808486 9.212757 10.266853 42 1 0 5.278494 8.256945 4.810766 43 1 0 5.595318 6.522902 5.016533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952155 5.291978 0.000000 4 O 2.845847 4.923950 4.201590 0.000000 5 H 3.744466 5.127334 4.313012 0.981533 0.000000 6 N 7.596768 7.042348 4.061440 4.797127 4.075559 7 N 5.585305 6.056003 4.040713 2.739821 1.910339 8 N 5.634127 6.204702 2.977175 2.938845 2.485781 9 N 2.562885 5.662758 5.326310 4.204122 5.167977 10 N 9.352204 11.781026 12.255302 11.749458 12.726758 11 C 6.837217 6.570867 4.512614 4.002272 3.132726 12 C 6.900970 6.794810 3.014526 4.231890 3.728310 13 C 4.671552 6.140023 2.758007 2.414682 2.476543 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958884 16 C 3.617380 2.337399 3.602746 2.807238 3.190433 17 C 4.738734 1.344633 3.988857 4.125597 4.397084 18 C 5.668577 2.402002 3.558839 5.043933 5.341884 19 C 5.854862 3.583086 2.339857 4.857132 5.126135 20 C 5.130065 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873791 3.238643 2.400725 3.214755 22 C 1.743808 5.045885 4.663674 2.908990 3.875529 23 C 1.714979 6.074131 7.059234 4.514501 5.441477 24 C 2.543203 6.206798 6.650778 4.946318 5.920660 25 C 3.989234 7.223628 7.697045 6.400946 7.377665 26 C 4.705739 8.068714 9.030519 7.372725 8.335944 27 C 6.079597 9.154711 10.070321 8.703365 9.673054 28 C 6.767562 9.480231 9.959090 9.170657 10.148275 29 C 6.299401 8.779574 8.773717 8.418614 9.386710 30 C 4.984026 7.641565 7.564643 7.034948 8.002512 31 C 8.197106 10.736837 11.213660 10.596731 11.574218 32 H 7.352319 6.863058 5.486967 4.584112 3.633213 33 H 7.406520 7.253139 2.737282 4.923388 4.573319 34 H 3.017637 2.587246 4.482194 2.439953 2.839557 35 H 6.318170 2.661426 4.490231 6.026277 6.368979 36 H 3.733873 5.619296 3.029664 3.327213 4.060542 37 H 2.444696 6.689252 8.096384 5.282413 6.154278 38 H 4.431560 8.051894 9.369311 7.234317 8.165388 39 H 6.775511 9.896081 11.083042 9.497807 10.454977 40 H 7.123146 9.273101 8.914109 9.030784 9.980980 41 H 4.918500 7.250337 6.643316 6.581235 7.521417 42 H 5.267629 6.497662 2.224017 3.351869 3.512603 43 H 4.666440 6.967229 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149584 0.000000 10 N 15.699051 14.237252 13.664965 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602788 13 C 3.608953 2.433214 1.453653 4.892126 12.323465 14 C 4.483230 2.890401 2.442540 3.774919 11.368318 15 C 4.964853 3.796135 3.315162 3.604450 10.972114 16 C 5.587585 4.290218 4.232039 4.024886 11.129102 17 C 6.169071 5.236758 5.156548 4.838944 11.391541 18 C 6.433185 5.900217 5.522794 5.126446 11.274778 19 C 5.689310 5.400400 4.755109 5.072893 11.463745 20 C 4.802987 4.316379 3.554086 4.522566 11.463552 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641275 8.983533 8.579148 2.458612 5.385868 26 C 11.817433 10.044894 9.751991 3.743086 4.826393 27 C 13.052377 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694413 11.182792 5.072181 2.591208 29 C 12.202726 10.805766 10.184524 4.219928 3.506298 30 C 10.875596 9.433808 8.845836 2.835775 4.827477 31 C 14.592095 13.098994 12.550705 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520983 34 H 5.902434 4.280982 4.497672 4.102290 11.204092 35 H 7.465458 6.981762 6.606083 5.585075 11.054795 36 H 6.046763 4.896586 4.044461 2.566628 9.704417 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809590 4.102905 5.626911 39 H 13.960281 12.182548 11.890602 5.843231 3.488283 40 H 12.521949 11.278985 10.552443 4.848529 3.489133 41 H 10.100828 8.806588 8.111361 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123274 43 H 4.151317 2.778063 2.083235 5.078778 12.379511 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144346 2.695855 1.567882 0.000000 16 C 5.116656 5.057506 3.898219 2.589665 1.478453 17 C 5.835201 5.739919 4.984263 3.819894 2.449582 18 C 6.398210 5.872318 5.301033 4.368240 2.816614 19 C 5.875102 4.962057 4.502877 3.884361 2.437482 20 C 4.942806 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808822 8.382867 6.024532 4.833312 4.740904 25 C 10.211245 9.655284 7.301248 6.185126 5.972861 26 C 11.292287 10.882479 8.499212 7.339270 7.181643 27 C 12.584960 12.072777 9.697103 8.585155 8.355220 28 C 12.903028 12.175745 9.859108 8.844177 8.507822 29 C 11.977701 11.100386 8.854983 7.920840 7.522764 30 C 10.613764 9.797338 7.528362 6.552864 6.197591 31 C 14.299503 13.511064 11.215551 10.236612 9.863229 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195542 5.483789 4.174836 2.766743 2.218538 35 H 7.454257 6.919473 6.345261 5.377747 3.813566 36 H 5.973414 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003700 8.618406 7.404168 7.350350 39 H 13.432661 13.014004 10.621119 9.482156 9.287506 40 H 12.408051 11.373871 9.223656 8.393300 7.924333 41 H 9.942568 8.981513 6.797490 5.919172 5.502491 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892958 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661887 2.647708 22 C 3.118575 4.179303 4.711216 4.633630 3.880058 23 C 4.785102 5.670361 6.419441 6.697104 6.157760 24 C 4.862162 5.630131 6.080277 6.236503 5.774568 25 C 6.107473 6.701677 6.966250 7.141162 6.828473 26 C 7.155342 7.721671 8.096207 8.395776 8.118490 27 C 8.360328 8.825386 9.067387 9.361553 9.174827 28 C 8.658343 9.038458 9.058548 9.245150 9.130744 29 C 7.822633 8.191348 8.070007 8.127851 8.011502 30 C 6.521181 6.990942 6.966116 7.000401 6.782471 31 C 10.017834 10.326262 10.263023 10.451458 10.406331 32 H 5.664168 6.313786 7.002085 6.630674 5.798994 33 H 5.513599 6.103215 5.986539 4.899302 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718674 37 H 5.620881 6.455964 7.292196 7.671044 7.171173 38 H 7.190534 7.817511 8.373567 8.754043 8.426587 39 H 9.207513 9.664804 9.977523 10.338968 10.161630 40 H 8.326629 8.617224 8.319220 8.282054 8.232129 41 H 5.995442 6.454558 6.286811 6.171594 5.937225 42 H 4.304574 5.236327 5.258080 4.251396 2.951242 43 H 4.680612 5.870451 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010791 6.458562 8.787053 8.609346 9.786124 34 H 2.952529 3.073430 4.322281 4.697463 6.032255 35 H 4.929621 5.373510 6.847098 6.424895 7.131617 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475284 6.207029 7.351379 43 H 3.057995 4.073609 6.035688 6.087518 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247792 13.643858 12.776480 11.402042 33 H 11.074172 12.194523 12.175157 11.023480 9.775738 34 H 6.937774 8.214757 8.683255 7.987220 6.667025 35 H 8.197021 9.055407 8.979379 8.022935 7.045029 36 H 6.270537 7.329573 7.304657 6.205477 4.916339 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631809 9.740133 9.747515 8.640740 7.374747 43 H 8.487245 9.693067 9.916923 8.980144 7.666320 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073565 5.610192 6.085547 0.000000 35 H 10.098202 8.024364 6.979212 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184227 37 H 6.628427 9.736953 9.759679 5.032444 7.664693 38 H 4.579120 11.772933 11.295727 6.813343 8.525149 39 H 2.673591 14.052628 13.176772 8.982336 9.940527 40 H 2.673766 13.255367 11.196551 8.610425 8.216632 41 H 4.593569 10.783057 8.885532 6.287894 6.415559 42 H 11.050038 5.198644 2.576485 4.789560 6.248636 43 H 11.272339 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514097 6.336646 4.950902 4.297927 0.000000 41 H 4.097649 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882133 10.717036 8.887271 43 H 3.194338 6.906355 8.550963 10.577587 9.394399 41 42 43 41 H 0.000000 42 H 6.536315 0.000000 43 H 7.010084 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201966 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982064184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000013 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1752 1269. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001017 0.000000142 -0.000000537 2 9 0.000000551 0.000001902 -0.000000534 3 9 0.000001212 -0.000000137 0.000000752 4 8 -0.000000458 0.000000007 -0.000000147 5 1 -0.000000397 0.000000066 -0.000000240 6 7 0.000000904 -0.000000142 0.000000448 7 7 0.000000138 -0.000000028 0.000000090 8 7 0.000000418 -0.000000463 0.000000293 9 7 -0.000000232 -0.000000228 0.000000025 10 7 -0.000000629 -0.000000534 0.000000051 11 6 0.000000326 -0.000000043 0.000000148 12 6 0.000000841 -0.000000384 0.000000744 13 6 0.000000222 -0.000000684 0.000000331 14 6 0.000000137 -0.000000091 0.000000114 15 6 0.000000346 0.000000349 0.000000095 16 6 0.000000459 0.000000882 -0.000000121 17 6 0.000000817 0.000001309 -0.000000131 18 6 0.000001301 0.000001305 0.000000041 19 6 0.000001690 0.000000661 0.000000417 20 6 0.000001170 0.000000303 0.000000394 21 6 0.000000097 -0.000000231 0.000000062 22 6 -0.000000354 -0.000000174 -0.000000115 23 6 -0.000001228 0.000000041 -0.000000547 24 6 -0.000000716 -0.000000136 -0.000000316 25 6 -0.000000736 -0.000000227 -0.000000273 26 6 -0.000001229 -0.000000112 -0.000000486 27 6 -0.000001157 -0.000000174 -0.000000465 28 6 -0.000000666 -0.000000369 -0.000000099 29 6 -0.000000221 -0.000000561 0.000000133 30 6 -0.000000224 -0.000000365 0.000000066 31 6 -0.000000640 -0.000000561 -0.000000338 32 1 0.000000203 0.000000295 -0.000000044 33 1 0.000001248 -0.000000671 0.000000824 34 1 -0.000000112 0.000000980 -0.000000419 35 1 0.000001469 0.000001613 0.000000067 36 1 0.000000365 -0.000000574 0.000000389 37 1 -0.000001568 0.000000175 -0.000000804 38 1 -0.000001571 0.000000033 -0.000000757 39 1 -0.000001520 -0.000000124 -0.000000674 40 1 0.000000182 -0.000000654 0.000000336 41 1 0.000000120 -0.000000500 0.000000254 42 1 0.000000604 -0.000000879 0.000000625 43 1 -0.000000146 -0.000001016 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001902 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 0.000000225 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 202 DE= -7.19D-11 DEPred=-1.86D-11 R= 3.87D+00 Trust test= 3.87D+00 RLast= 4.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-7.95527545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63766 0.36234 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18539 D23 2.25190 -0.00000 -0.00000 -0.00000 -0.00001 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00000 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00001 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00001 -0.00001 -0.00002 -0.09142 D76 3.02311 -0.00000 -0.00001 -0.00001 -0.00002 3.02309 D77 1.24751 -0.00000 -0.00000 -0.00001 -0.00002 1.24749 D78 -1.92117 -0.00000 -0.00000 -0.00001 -0.00002 -1.92118 D79 -2.68797 -0.00000 -0.00000 -0.00001 -0.00002 -2.68799 D80 0.42654 -0.00000 -0.00000 -0.00001 -0.00002 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D86 0.00005 -0.00000 -0.00000 0.00001 0.00001 0.00005 D87 -0.00062 -0.00000 -0.00000 0.00001 0.00001 -0.00062 D88 3.14096 -0.00000 -0.00000 0.00001 0.00001 3.14097 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.760029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732427 5.276443 7.318760 2 9 0 -1.124396 7.878711 3.771737 3 9 0 3.833942 9.718400 3.960079 4 8 0 3.139069 5.677523 4.877583 5 1 0 3.376410 5.429723 3.957979 6 7 0 5.319161 7.406061 0.969671 7 7 0 4.495501 6.001703 2.519274 8 7 0 4.997233 7.112994 3.110253 9 7 0 2.016836 7.547586 8.471756 10 7 0 -0.447670 9.373952 15.437953 11 6 0 4.708888 6.227690 1.237367 12 6 0 5.478516 7.936201 2.169403 13 6 0 4.933968 7.260240 4.555045 14 6 0 3.530273 6.987453 5.059168 15 6 0 2.380731 8.044586 4.920323 16 6 0 1.044456 7.520401 4.566173 17 6 0 0.090685 8.348039 4.105426 18 6 0 0.283316 9.778595 4.194112 19 6 0 1.558806 10.217526 4.182693 20 6 0 2.589546 9.395965 4.384071 21 6 0 3.039318 7.615319 6.291257 22 6 0 2.290190 6.928049 7.363103 23 6 0 1.089544 5.482295 8.895300 24 6 0 1.332984 6.743729 9.357239 25 6 0 0.942549 7.293528 10.668603 26 6 0 0.246960 6.522289 11.606560 27 6 0 -0.112725 7.051925 12.832794 28 6 0 0.221317 8.374060 13.142952 29 6 0 0.915937 9.154776 12.215118 30 6 0 1.270495 8.614388 10.990988 31 6 0 -0.148926 8.927353 14.412694 32 1 0 4.414259 5.518370 0.477282 33 1 0 5.925165 8.892202 2.399027 34 1 0 0.837590 6.466777 4.694174 35 1 0 -0.579336 10.398800 4.431470 36 1 0 3.646322 8.420484 6.691199 37 1 0 0.579810 4.667498 9.386899 38 1 0 -0.019722 5.495964 11.383303 39 1 0 -0.651374 6.446374 13.552242 40 1 0 1.174661 10.179409 12.455785 41 1 0 1.808485 9.212758 10.266858 42 1 0 5.278489 8.256950 4.810777 43 1 0 5.595311 6.522907 5.016550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245436 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744465 5.127327 4.313014 0.981533 0.000000 6 N 7.596766 7.042329 4.061444 4.797126 4.075558 7 N 5.585306 6.055994 4.040720 2.739822 1.910340 8 N 5.634129 6.204694 2.977178 2.938845 2.485781 9 N 2.562885 5.662788 5.326306 4.204120 5.167975 10 N 9.352203 11.781099 12.255303 11.749455 12.726757 11 C 6.837216 6.570852 4.512620 4.002273 3.132727 12 C 6.900969 6.794795 3.014528 4.231889 3.728309 13 C 4.671556 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958884 16 C 3.617372 2.337399 3.602747 2.807237 3.190430 17 C 4.738727 1.344633 3.988858 4.125594 4.397079 18 C 5.668572 2.402002 3.558839 5.043932 5.341880 19 C 5.854857 3.583087 2.339856 4.857132 5.126133 20 C 5.130060 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045895 4.663668 2.908989 3.875529 23 C 1.714979 6.074145 7.059229 4.514501 5.441476 24 C 2.543202 6.206829 6.650774 4.946317 5.920659 25 C 3.989234 7.223674 7.697042 6.400944 7.377664 26 C 4.705738 8.068763 9.030517 7.372723 8.335943 27 C 6.079597 9.154769 10.070320 8.703363 9.673052 28 C 6.767562 9.480294 9.959090 9.170655 10.148274 29 C 6.299400 8.779634 8.773716 8.418612 9.386708 30 C 4.984026 7.641617 7.564640 7.034946 8.002511 31 C 8.197106 10.736906 11.213660 10.596728 11.574216 32 H 7.352317 6.863042 5.486975 4.584113 3.633214 33 H 7.406520 7.253124 2.737280 4.923386 4.573319 34 H 3.017628 2.587245 4.482196 2.439952 2.839555 35 H 6.318166 2.661425 4.490231 6.026277 6.368975 36 H 3.733875 5.619299 3.029654 3.327212 4.060541 37 H 2.444696 6.689263 8.096379 5.282412 6.154277 38 H 4.431560 8.051939 9.369309 7.234315 8.165386 39 H 6.775511 9.896141 11.083041 9.497805 10.454975 40 H 7.123146 9.273163 8.914108 9.030782 9.980978 41 H 4.918500 7.250384 6.643313 6.581233 7.521416 42 H 5.267632 6.497661 2.224014 3.351869 3.512603 43 H 4.666446 6.967225 3.798648 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149582 0.000000 10 N 15.699048 14.237250 13.664959 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602782 13 C 3.608953 2.433214 1.453653 4.892122 12.323453 14 C 4.483228 2.890402 2.442540 3.774918 11.368316 15 C 4.964850 3.796137 3.315162 3.604457 10.972129 16 C 5.587576 4.290216 4.232036 4.024903 11.129137 17 C 6.169055 5.236752 5.156541 4.838970 11.391598 18 C 6.433169 5.900211 5.522788 5.126473 11.274841 19 C 5.689299 5.400398 4.755105 5.072911 11.463788 20 C 4.802983 4.316381 3.554086 4.522574 11.463572 21 C 5.793164 4.353399 3.768892 2.409281 9.945548 22 C 7.090778 5.402239 5.044702 1.299100 8.870261 23 C 9.187281 7.247347 7.169100 2.303191 7.766230 24 C 9.310187 7.570329 7.251752 1.377650 6.860313 25 C 10.641272 8.983532 8.579144 2.458612 5.385868 26 C 11.817431 10.044893 9.751988 3.743086 4.826393 27 C 13.052374 11.344929 10.983770 4.878459 3.505831 28 C 13.233057 11.694411 11.182787 5.072181 2.591208 29 C 12.202724 10.805764 10.184519 4.219928 3.506298 30 C 10.875594 9.433807 8.845832 2.835775 4.827477 31 C 14.592093 13.098992 12.550699 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345820 14.520975 34 H 5.902428 4.280981 4.497670 4.102304 11.204122 35 H 7.465441 6.981756 6.606077 5.585109 11.054878 36 H 6.046762 4.896587 4.044461 2.566624 9.704411 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960623 9.809586 4.102905 5.626911 39 H 13.960279 12.182547 11.890597 5.843231 3.488283 40 H 12.521947 11.278983 10.552437 4.848529 3.489132 41 H 10.100826 8.806588 8.111357 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123261 43 H 4.151319 2.778061 2.083235 5.078770 12.379488 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144343 2.695857 1.567883 0.000000 16 C 5.116650 5.057498 3.898218 2.589665 1.478453 17 C 5.835189 5.739906 4.984260 3.819894 2.449582 18 C 6.398198 5.872305 5.301032 4.368240 2.816614 19 C 5.875095 4.962047 4.502877 3.884361 2.437483 20 C 4.942805 3.921966 3.175982 2.672388 1.468807 21 C 5.500434 4.800243 2.594265 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382864 6.024528 4.833311 4.740910 25 C 10.211245 9.655280 7.301242 6.185125 5.972871 26 C 11.292287 10.882475 8.499205 7.339269 7.181653 27 C 12.584960 12.072772 9.697094 8.585153 8.355232 28 C 12.903028 12.175740 9.859098 8.844176 8.507835 29 C 11.977701 11.100381 8.854974 7.920838 7.522778 30 C 10.613764 9.797333 7.528354 6.552863 6.197602 31 C 14.299503 13.511058 11.215540 10.236610 9.863243 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879963 4.054618 4.431523 34 H 5.195538 5.483783 4.174835 2.766743 2.218538 35 H 7.454244 6.919459 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003696 8.618400 7.404167 7.350358 39 H 13.432660 13.013999 10.621110 9.482155 9.287517 40 H 12.408051 11.373865 9.223645 8.393298 7.924347 41 H 9.942568 8.981509 6.797483 5.919170 5.502502 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083298 3.661890 2.647707 22 C 3.118581 4.179312 4.711226 4.633636 3.880059 23 C 4.785107 5.670371 6.419452 6.697110 6.157760 24 C 4.862178 5.630156 6.080303 6.236520 5.774574 25 C 6.107496 6.701713 6.966289 7.141188 6.828483 26 C 7.155366 7.721709 8.096248 8.395803 8.118502 27 C 8.360356 8.825431 9.067436 9.361585 9.174841 28 C 8.658373 9.038507 9.058603 9.245187 9.130761 29 C 7.822663 8.191396 8.070061 8.127888 8.011519 30 C 6.521207 6.990984 6.966162 7.000432 6.782485 31 C 10.017867 10.326316 10.263083 10.451498 10.406350 32 H 5.664162 6.313775 7.002074 6.630667 5.798993 33 H 5.513591 6.103202 5.986525 4.899290 3.914145 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397048 4.403375 3.725545 2.718672 37 H 5.620884 6.455972 7.292205 7.671049 7.171173 38 H 7.190554 7.817545 8.373602 8.754066 8.426597 39 H 9.207541 9.664850 9.977572 10.339000 10.161644 40 H 8.326659 8.617275 8.319278 8.282093 8.232147 41 H 5.995466 6.454597 6.286855 6.171625 5.937238 42 H 4.304575 5.236328 5.258082 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458560 8.787051 8.609342 9.786118 34 H 2.952530 3.073434 4.322285 4.697477 6.032275 35 H 4.929628 5.373524 6.847114 6.424929 7.131668 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207025 7.351373 43 H 3.057997 4.073608 6.035687 6.087510 7.361234 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074166 12.194516 12.175150 11.023473 9.775731 34 H 6.937795 8.214781 8.683281 7.987245 6.667047 35 H 8.197074 9.055470 8.979451 8.023006 7.045089 36 H 6.270533 7.329569 7.304651 6.205471 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631801 9.740124 9.747504 8.640730 7.374739 43 H 8.487231 9.693050 9.916905 8.980126 7.666305 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073594 5.610189 6.085541 0.000000 35 H 10.098280 8.024350 6.979197 4.187780 0.000000 36 H 8.618719 6.901069 4.882457 3.961573 5.184235 37 H 6.628427 9.736953 9.759677 5.032447 7.664706 38 H 4.579120 11.772934 11.295722 6.813362 8.525195 39 H 2.673591 14.052630 13.176766 8.982361 9.940591 40 H 2.673766 13.255369 11.196543 8.610451 8.216707 41 H 4.593569 10.783059 8.885526 6.287914 6.415617 42 H 11.050026 5.198644 2.576485 4.789562 6.248640 43 H 11.272318 4.796762 3.545953 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633893 2.243083 0.000000 39 H 8.333140 4.693645 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882127 10.717027 8.887260 43 H 3.194340 6.906355 8.550951 10.577570 9.394380 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010070 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201958 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976488991 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000021 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000964 0.000000027 -0.000000465 2 9 0.000000674 0.000001939 -0.000000404 3 9 0.000001363 -0.000000136 0.000000597 4 8 -0.000000433 -0.000000027 -0.000000269 5 1 -0.000000411 0.000000075 -0.000000184 6 7 0.000000853 -0.000000139 0.000000473 7 7 -0.000000011 -0.000000147 0.000000050 8 7 0.000000422 -0.000000406 0.000000386 9 7 -0.000000351 -0.000000231 -0.000000062 10 7 -0.000000654 -0.000000617 -0.000000287 11 6 0.000000361 0.000000110 0.000000175 12 6 0.000000966 -0.000000500 0.000000510 13 6 0.000000244 -0.000000671 0.000000424 14 6 -0.000000023 -0.000000276 0.000000073 15 6 0.000000684 0.000000263 0.000000115 16 6 0.000000236 0.000000924 -0.000000269 17 6 0.000000682 0.000001393 -0.000000231 18 6 0.000001393 0.000001292 0.000000174 19 6 0.000001377 0.000000747 0.000000414 20 6 0.000001102 0.000000411 0.000000389 21 6 0.000000134 -0.000000224 0.000000186 22 6 -0.000000328 -0.000000128 -0.000000058 23 6 -0.000001092 0.000000080 -0.000000577 24 6 -0.000000750 -0.000000117 -0.000000287 25 6 -0.000000695 -0.000000211 -0.000000236 26 6 -0.000001137 -0.000000107 -0.000000564 27 6 -0.000001206 -0.000000250 -0.000000474 28 6 -0.000000702 -0.000000433 -0.000000228 29 6 -0.000000179 -0.000000434 0.000000049 30 6 -0.000000231 -0.000000499 0.000000022 31 6 -0.000000704 -0.000000366 0.000000226 32 1 0.000000175 0.000000333 -0.000000025 33 1 0.000001253 -0.000000664 0.000000866 34 1 -0.000000097 0.000000900 -0.000000431 35 1 0.000001564 0.000001550 0.000000144 36 1 0.000000382 -0.000000535 0.000000415 37 1 -0.000001573 0.000000166 -0.000000811 38 1 -0.000001564 0.000000034 -0.000000740 39 1 -0.000001549 -0.000000114 -0.000000662 40 1 0.000000146 -0.000000644 0.000000341 41 1 0.000000135 -0.000000493 0.000000258 42 1 0.000000608 -0.000000835 0.000000625 43 1 -0.000000103 -0.000001041 0.000000350 ------------------------------------------------------------------- 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 0.000000315 RMS 0.000000070 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= 3.82D-11 DEPred=-1.76D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.30185649D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178885D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007018 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00001 -0.00001 2.96286 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79168 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55363 A2 1.86980 0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00001 -0.00001 2.08076 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10295 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00001 -0.00001 2.14652 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00785 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00001 0.00001 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00001 -0.00001 -3.12956 D19 0.01006 0.00000 0.00000 -0.00001 -0.00001 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00002 0.00002 -3.02767 D22 1.18539 0.00000 0.00000 0.00002 0.00002 1.18541 D23 2.25190 0.00000 0.00000 0.00002 0.00002 2.25192 D24 0.09526 0.00000 0.00000 0.00003 0.00003 0.09529 D25 -1.97484 0.00000 0.00000 0.00003 0.00003 -1.97482 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00001 0.00001 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00001 -0.00001 -1.35013 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00001 -0.00001 -3.01868 D34 0.76449 0.00000 0.00000 -0.00001 -0.00001 0.76448 D35 -0.54406 0.00000 0.00000 -0.00001 -0.00001 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00001 -0.00001 -0.92361 D37 2.85957 0.00000 0.00000 -0.00001 -0.00001 2.85956 D38 1.55102 0.00000 0.00000 -0.00001 -0.00001 1.55101 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 0.00000 0.00001 0.00001 -2.56370 D41 2.45040 0.00000 0.00000 0.00002 0.00002 2.45042 D42 -0.07508 -0.00000 0.00000 0.00001 0.00001 -0.07507 D43 0.10047 -0.00000 0.00000 -0.00001 -0.00001 0.10045 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00002 -0.00002 -2.85306 D48 0.30299 -0.00000 0.00000 -0.00002 -0.00002 0.30297 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32128 -0.00000 0.00000 -0.00002 -0.00002 2.32126 D52 -0.80588 -0.00000 0.00000 -0.00002 -0.00002 -0.80589 D53 0.03128 0.00000 0.00000 0.00003 0.00003 0.03130 D54 3.04261 0.00000 0.00000 0.00002 0.00002 3.04263 D55 -2.52024 0.00000 0.00000 0.00002 0.00002 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00003 0.00003 1.19207 D58 -2.07981 0.00000 0.00000 0.00003 0.00003 -2.07978 D59 -0.21470 0.00000 0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 0.00000 0.00000 0.00001 0.00001 -2.56659 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13318 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00001 0.00001 0.46909 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48439 D70 -2.48090 0.00000 0.00000 0.00001 0.00001 -2.48089 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25719 D72 2.69570 -0.00000 0.00000 -0.00001 -0.00001 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00001 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00006 0.00006 -0.09136 D76 3.02309 0.00000 0.00000 0.00006 0.00006 3.02315 D77 1.24749 0.00000 0.00000 0.00005 0.00005 1.24755 D78 -1.92118 0.00000 0.00000 0.00006 0.00006 -1.92113 D79 -2.68799 0.00000 0.00000 0.00005 0.00005 -2.68794 D80 0.42652 0.00000 0.00000 0.00005 0.00005 0.42658 D81 0.00536 -0.00000 0.00000 -0.00001 -0.00001 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 0.00000 -0.00001 -0.00001 -0.00092 D85 -3.14153 -0.00000 0.00000 -0.00007 -0.00007 3.14159 D86 0.00005 -0.00000 0.00000 -0.00006 -0.00006 -0.00001 D87 -0.00062 -0.00000 0.00000 -0.00007 -0.00007 -0.00068 D88 3.14097 0.00000 0.00000 -0.00006 -0.00006 3.14090 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00001 0.00001 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14152 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.618259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732551 5.276399 7.318798 2 9 0 -1.124418 7.878729 3.771898 3 9 0 3.833934 9.718389 3.960044 4 8 0 3.139089 5.677512 4.877569 5 1 0 3.376409 5.429720 3.957957 6 7 0 5.319121 7.406069 0.969627 7 7 0 4.495461 6.001716 2.519233 8 7 0 4.997217 7.112996 3.110211 9 7 0 2.016873 7.547573 8.471755 10 7 0 -0.447815 9.374006 15.437870 11 6 0 4.708833 6.227707 1.237325 12 6 0 5.478502 7.936200 2.169360 13 6 0 4.933980 7.260233 4.555006 14 6 0 3.530297 6.987440 5.059156 15 6 0 2.380757 8.044577 4.920346 16 6 0 1.044466 7.520400 4.566239 17 6 0 0.090679 8.348047 4.105543 18 6 0 0.283320 9.778602 4.194245 19 6 0 1.558811 10.217525 4.182775 20 6 0 2.589558 9.395959 4.384097 21 6 0 3.039374 7.615298 6.291263 22 6 0 2.290258 6.928024 7.363116 23 6 0 1.089646 5.482259 8.895329 24 6 0 1.333035 6.743710 9.357244 25 6 0 0.942561 7.293524 10.668591 26 6 0 0.246916 6.522306 11.606522 27 6 0 -0.112808 7.051957 12.832739 28 6 0 0.221250 8.374085 13.142904 29 6 0 0.915925 9.154781 12.215094 30 6 0 1.270523 8.614379 10.990982 31 6 0 -0.149035 8.927394 14.412628 32 1 0 4.414184 5.518396 0.477240 33 1 0 5.925167 8.892193 2.398983 34 1 0 0.837604 6.466774 4.694232 35 1 0 -0.579318 10.398807 4.431654 36 1 0 3.646389 8.420458 6.691199 37 1 0 0.579937 4.667453 9.386938 38 1 0 -0.019786 5.495988 11.383257 39 1 0 -0.651502 6.446422 13.552167 40 1 0 1.174661 10.179410 12.455766 41 1 0 1.808553 9.212734 10.266870 42 1 0 5.278503 8.256944 4.810736 43 1 0 5.595337 6.522901 5.016493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245464 0.000000 3 F 5.952169 5.291974 0.000000 4 O 2.845846 4.923957 4.201589 0.000000 5 H 3.744466 5.127348 4.313005 0.981533 0.000000 6 N 7.596773 7.042395 4.061429 4.797131 4.075562 7 N 5.585300 6.056020 4.040694 2.739818 1.910336 8 N 5.634123 6.204723 2.977166 2.938845 2.485781 9 N 2.562886 5.662687 5.326320 4.204125 5.167979 10 N 9.352204 11.780855 12.255304 11.749464 12.726762 11 C 6.837218 6.570902 4.512595 4.002273 3.132727 12 C 6.900971 6.794849 3.014523 4.231894 3.728313 13 C 4.671541 6.140031 2.758009 2.414682 2.476545 14 C 3.356417 4.910987 2.959447 1.379105 1.913847 15 C 3.719617 3.692247 2.415688 2.485939 2.958883 16 C 3.617400 2.337399 3.602743 2.807241 3.190439 17 C 4.738752 1.344633 3.988855 4.125601 4.397094 18 C 5.668592 2.402003 3.558839 5.043936 5.341891 19 C 5.854874 3.583085 2.339857 4.857132 5.126137 20 C 5.130079 4.058372 1.353607 3.791088 4.065929 21 C 2.869506 4.873783 3.238657 2.400727 3.214757 22 C 1.743808 5.045859 4.663686 2.908992 3.875531 23 C 1.714979 6.074100 7.059246 4.514502 5.441477 24 C 2.543203 6.206725 6.650788 4.946321 5.920662 25 C 3.989234 7.223520 7.697052 6.400950 7.377667 26 C 4.705739 8.068567 9.030519 7.372730 8.335947 27 C 6.079597 9.154548 10.070320 8.703370 9.673057 28 C 6.767563 9.480082 9.959094 9.170662 10.148278 29 C 6.299401 8.779458 8.773727 8.418618 9.386712 30 C 4.984026 7.641472 7.564655 7.034951 8.002514 31 C 8.197107 10.736675 11.213662 10.596737 11.574222 32 H 7.352321 6.863093 5.486945 4.584112 3.633213 33 H 7.406523 7.253182 2.737292 4.923393 4.573323 34 H 3.017660 2.587247 4.482190 2.439955 2.839562 35 H 6.318181 2.661429 4.490231 6.026277 6.368986 36 H 3.733867 5.619287 3.029688 3.327215 4.060543 37 H 2.444696 6.689230 8.096396 5.282412 6.154278 38 H 4.431561 8.051736 9.369308 7.234322 8.165391 39 H 6.775512 9.895899 11.083038 9.497813 10.454980 40 H 7.123146 9.272997 8.914122 9.030788 9.980982 41 H 4.918500 7.250279 6.643335 6.581237 7.521418 42 H 5.267618 6.497663 2.224023 3.351870 3.512604 43 H 4.666422 6.967237 3.798654 2.601372 2.690573 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197975 6.630655 6.149590 0.000000 10 N 15.699057 14.237257 13.664981 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831071 15.431970 12 C 1.321287 2.197956 1.339590 7.200978 14.602804 13 C 3.608953 2.433215 1.453654 4.892137 12.323493 14 C 4.483235 2.890398 2.442541 3.774921 11.368323 15 C 4.964863 3.796129 3.315161 3.604431 10.972078 16 C 5.587608 4.290220 4.232048 4.024844 11.129022 17 C 6.169109 5.236769 5.156564 4.838882 11.391409 18 C 6.433224 5.900225 5.522808 5.126381 11.274634 19 C 5.689336 5.400401 4.755116 5.072850 11.463648 20 C 4.802998 4.316372 3.554086 4.522549 11.463508 21 C 5.793172 4.353395 3.768892 2.409282 9.945549 22 C 7.090786 5.402237 5.044704 1.299100 8.870261 23 C 9.187288 7.247344 7.169100 2.303191 7.766230 24 C 9.310195 7.570329 7.251760 1.377650 6.860313 25 C 10.641280 8.983534 8.579156 2.458612 5.385868 26 C 11.817439 10.044898 9.752004 3.743085 4.826393 27 C 13.052382 11.344935 10.983789 4.878459 3.505831 28 C 13.233066 11.694417 11.182805 5.072181 2.591208 29 C 12.202732 10.805767 10.184534 4.219928 3.506298 30 C 10.875602 9.433809 8.845843 2.835775 4.827477 31 C 14.592102 13.098998 12.550720 6.472174 1.157520 32 H 2.150504 2.099986 3.132925 8.589350 16.196457 33 H 2.149166 3.226976 2.128962 7.345837 14.521006 34 H 5.902454 4.280983 4.497678 4.102253 11.204020 35 H 7.465501 6.981772 6.606096 5.584994 11.054606 36 H 6.046768 4.896583 4.044461 2.566638 9.704433 37 H 10.040469 8.017291 8.055454 3.346257 7.734448 38 H 11.857320 9.960629 9.809603 4.102905 5.626911 39 H 13.960286 12.182554 11.890618 5.843231 3.488282 40 H 12.521956 11.278986 10.552451 4.848529 3.489133 41 H 10.100834 8.806587 8.111365 2.457355 5.644152 42 H 3.934432 3.309107 2.068701 4.954240 12.123305 43 H 4.151314 2.778069 2.083236 5.078798 12.379563 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070938 3.612004 1.516216 0.000000 15 C 4.720763 4.144357 2.695852 1.567880 0.000000 16 C 5.116669 5.057528 3.898222 2.589665 1.478454 17 C 5.835227 5.739953 4.984268 3.819896 2.449583 18 C 6.398234 5.872352 5.301035 4.368240 2.816613 19 C 5.875114 4.962082 4.502877 3.884360 2.437480 20 C 4.942805 3.921983 3.175981 2.672389 1.468808 21 C 5.500436 4.800251 2.594262 1.467413 1.580339 22 C 6.623085 6.177088 3.871061 2.617147 2.687379 23 C 8.502895 8.397770 6.064528 4.789422 4.902339 24 C 8.808822 8.382876 6.024541 4.833314 4.740890 25 C 10.211246 9.655295 7.301264 6.185129 5.972839 26 C 11.292287 10.882492 8.499235 7.339274 7.181611 27 C 12.584960 12.072791 9.697130 8.585160 8.355185 28 C 12.903028 12.175759 9.859132 8.844182 8.507790 29 C 11.977701 11.100398 8.855001 7.920843 7.522741 30 C 10.613764 9.797348 7.528374 6.552867 6.197573 31 C 14.299503 13.511079 11.215578 10.236617 9.863195 32 H 1.080588 3.137168 4.464567 4.892167 5.500692 33 H 3.150937 1.079889 2.879961 4.054628 4.431542 34 H 5.195553 5.483806 4.174837 2.766742 2.218539 35 H 7.454285 6.919508 6.345260 5.377743 3.813563 36 H 5.973414 4.902874 2.750879 2.174990 2.208853 37 H 9.268137 9.315261 7.001983 5.728582 5.882037 38 H 11.217628 11.003713 8.618433 7.404173 7.350315 39 H 13.432660 13.014019 10.621150 9.482161 9.287466 40 H 12.408052 11.373882 9.223670 8.393303 7.924313 41 H 9.942569 8.981521 6.797495 5.919174 5.502483 42 H 4.148685 2.668285 1.085139 2.174759 2.907584 43 H 3.892960 3.180760 1.092713 2.117075 3.557846 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772378 2.378302 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639010 3.742873 4.083284 3.661881 2.647711 22 C 3.118562 4.179282 4.711193 4.633616 3.880057 23 C 4.785089 5.670337 6.419417 6.697090 6.157759 24 C 4.862124 5.630072 6.080216 6.236465 5.774553 25 C 6.107418 6.701590 6.966159 7.141103 6.828448 26 C 7.155269 7.721556 8.096088 8.395697 8.118454 27 C 8.360248 8.825259 9.067254 9.361464 9.174785 28 C 8.658271 9.038341 9.058423 9.245066 9.130707 29 C 7.822578 8.191256 8.069905 8.127785 8.011475 30 C 6.521136 6.990867 6.966033 7.000348 6.782452 31 C 10.017757 10.326136 10.262886 10.451366 10.406290 32 H 5.664179 6.313811 7.002108 6.630683 5.798990 33 H 5.513624 6.103253 5.986579 4.899336 3.914173 34 H 1.081343 2.107995 3.394912 3.853552 3.427193 35 H 3.307570 2.181940 1.088651 2.160185 3.324115 36 H 3.477868 4.397037 4.403359 3.725537 2.718680 37 H 5.620875 6.455949 7.292180 7.671037 7.171176 38 H 7.190453 7.817389 8.373444 8.753960 8.426547 39 H 9.207424 9.664663 9.977376 10.338869 10.161583 40 H 8.326580 8.617142 8.319127 8.281993 8.232107 41 H 5.995417 6.454512 6.286757 6.171563 5.937218 42 H 4.304572 5.236327 5.258076 4.251391 2.951238 43 H 4.680615 5.870456 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864274 3.588320 2.539050 1.474583 0.000000 26 C 6.102822 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306967 5.211398 4.269123 2.794661 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822931 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478889 10.911777 33 H 5.010799 6.458571 8.787060 8.609358 9.786139 34 H 2.952526 3.073418 4.322269 4.697428 6.032205 35 H 4.929605 5.373479 6.847064 6.424816 7.131499 36 H 1.084757 2.125540 4.475280 3.907798 4.939667 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307007 4.852687 2.724118 2.737091 2.160555 39 H 8.228582 6.869516 5.064322 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457821 3.726087 4.039108 2.673876 2.143523 42 H 2.759958 4.148527 6.475283 6.207038 7.351396 43 H 3.057992 4.073611 6.035689 6.087536 7.361276 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716915 2.452473 1.433688 2.452549 3.717631 32 H 11.926227 13.247785 13.643852 12.776476 11.402039 33 H 11.074190 12.194543 12.175177 11.023497 9.775753 34 H 6.937705 8.214683 8.683190 7.987170 6.666985 35 H 8.196869 9.055234 8.979214 8.022799 7.044918 36 H 6.270551 7.329589 7.304671 6.205488 4.916348 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390345 2.143764 1.082518 42 H 8.631834 9.740162 9.747541 8.640759 7.374761 43 H 8.487290 9.693117 9.916967 8.980175 7.666343 31 32 33 34 35 31 C 0.000000 32 H 15.054543 0.000000 33 H 13.461977 4.166375 0.000000 34 H 10.073496 5.610202 6.085567 0.000000 35 H 10.098022 8.024392 6.979253 4.187780 0.000000 36 H 8.618741 6.901069 4.882467 3.961570 5.184208 37 H 6.628428 9.736954 9.759684 5.032439 7.664668 38 H 4.579120 11.772926 11.295745 6.813267 8.524993 39 H 2.673591 14.052620 13.176794 8.982253 9.940338 40 H 2.673766 13.255363 11.196567 8.610383 8.216505 41 H 4.593570 10.783056 8.885544 6.287872 6.415485 42 H 11.050068 5.198643 2.576484 4.789558 6.248628 43 H 11.272388 4.796767 3.545940 4.768965 7.313758 36 37 38 39 40 36 H 0.000000 37 H 5.545735 0.000000 38 H 6.633911 2.243084 0.000000 39 H 8.333161 4.693645 2.450829 0.000000 40 H 6.514107 6.336646 4.950902 4.297927 0.000000 41 H 4.097653 4.789922 4.289912 4.949499 2.475389 42 H 2.495330 7.476803 8.882161 10.717069 8.887288 43 H 3.194332 6.906353 8.551014 10.577645 9.394425 41 42 43 41 H 0.000000 42 H 6.536320 0.000000 43 H 7.010092 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201985 0.0637641 0.0616371 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3995154795 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000102 -0.000065 0.000047 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2383 1999. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1212 343. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000945 0.000000274 -0.000000600 2 9 0.000000727 0.000001988 -0.000000496 3 9 0.000001297 -0.000000138 0.000000729 4 8 -0.000000566 -0.000000068 0.000000051 5 1 -0.000000399 0.000000151 -0.000000317 6 7 0.000000800 -0.000000338 0.000000749 7 7 0.000000133 -0.000000157 0.000000064 8 7 0.000000546 -0.000000502 0.000000507 9 7 -0.000000206 -0.000000160 0.000000037 10 7 -0.000000739 -0.000000346 0.000000488 11 6 0.000000388 0.000000170 -0.000000177 12 6 0.000000784 -0.000000218 0.000000460 13 6 0.000000265 -0.000000727 0.000000314 14 6 0.000000525 0.000000131 0.000000125 15 6 0.000000095 0.000000059 0.000000210 16 6 0.000000497 0.000000764 -0.000000178 17 6 0.000000562 0.000001513 -0.000000183 18 6 0.000001259 0.000001236 0.000000096 19 6 0.000001595 0.000000570 0.000000457 20 6 0.000001245 0.000000479 0.000000401 21 6 0.000000033 -0.000000298 0.000000032 22 6 -0.000000467 -0.000000216 -0.000000203 23 6 -0.000001385 -0.000000038 -0.000000486 24 6 -0.000000649 -0.000000170 -0.000000365 25 6 -0.000000758 -0.000000292 -0.000000275 26 6 -0.000001296 -0.000000147 -0.000000342 27 6 -0.000001126 -0.000000269 -0.000000553 28 6 -0.000000618 -0.000000291 -0.000000091 29 6 -0.000000270 -0.000000637 0.000000067 30 6 -0.000000196 -0.000000142 0.000000146 31 6 -0.000000538 -0.000000773 -0.000000844 32 1 0.000000189 0.000000255 -0.000000002 33 1 0.000001298 -0.000000689 0.000000831 34 1 -0.000000106 0.000000980 -0.000000385 35 1 0.000001497 0.000001577 0.000000011 36 1 0.000000386 -0.000000580 0.000000334 37 1 -0.000001521 0.000000190 -0.000000779 38 1 -0.000001523 0.000000038 -0.000000750 39 1 -0.000001497 -0.000000133 -0.000000663 40 1 0.000000179 -0.000000638 0.000000329 41 1 0.000000100 -0.000000518 0.000000267 42 1 0.000000634 -0.000000889 0.000000638 43 1 -0.000000227 -0.000001003 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001988 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 0.000000610 RMS 0.000000080 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 2.77D-11 DEPred=-5.62D-11 R=-4.94D-01 Trust test=-4.94D-01 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.56192031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50116 0.49884 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 0.00000 -0.00000 2.05062 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96286 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79168 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55363 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10822 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08076 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10295 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03453 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14652 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00785 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00001 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00000 -0.00001 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00000 -0.00001 -3.02767 D22 1.18541 -0.00000 -0.00001 0.00000 -0.00001 1.18540 D23 2.25192 -0.00000 -0.00001 0.00000 -0.00001 2.25191 D24 0.09529 -0.00000 -0.00001 0.00000 -0.00001 0.09528 D25 -1.97482 -0.00000 -0.00001 0.00000 -0.00001 -1.97483 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76448 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85956 D38 1.55101 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00001 0.00000 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45042 -0.00000 -0.00001 0.00000 -0.00001 2.45041 D42 -0.07507 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10045 0.00000 0.00001 -0.00000 0.00001 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00001 -0.00000 0.00001 -2.36163 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85306 0.00000 0.00001 -0.00000 0.00001 -2.85305 D48 0.30297 0.00000 0.00001 -0.00000 0.00001 0.30298 D49 -0.25773 0.00000 0.00001 -0.00000 0.00000 -0.25773 D50 2.89830 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32126 0.00000 0.00001 -0.00000 0.00001 2.32126 D52 -0.80589 0.00000 0.00001 -0.00000 0.00001 -0.80589 D53 0.03130 0.00000 -0.00001 0.00000 -0.00001 0.03129 D54 3.04263 -0.00000 -0.00001 0.00000 -0.00001 3.04262 D55 -2.52023 -0.00000 -0.00001 0.00000 -0.00001 -2.52023 D56 0.49110 -0.00000 -0.00001 0.00000 -0.00001 0.49110 D57 1.19207 -0.00000 -0.00002 0.00000 -0.00001 1.19206 D58 -2.07978 -0.00000 -0.00001 0.00000 -0.00001 -2.07979 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00000 0.00000 -0.00000 -2.56659 D61 2.31340 0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20396 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46909 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48439 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25719 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00000 -0.00000 0.00000 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09136 -0.00000 -0.00003 0.00001 -0.00002 -0.09139 D76 3.02315 -0.00000 -0.00003 0.00001 -0.00003 3.02313 D77 1.24755 -0.00000 -0.00003 0.00001 -0.00002 1.24753 D78 -1.92113 -0.00000 -0.00003 0.00001 -0.00002 -1.92115 D79 -2.68794 0.00000 -0.00003 0.00001 -0.00002 -2.68796 D80 0.42658 -0.00000 -0.00003 0.00000 -0.00002 0.42655 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00092 D85 3.14159 0.00000 0.00003 0.00001 0.00004 -3.14155 D86 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00003 D87 -0.00068 0.00000 0.00003 0.00001 0.00004 -0.00064 D88 3.14090 -0.00000 0.00003 0.00001 0.00004 3.14094 D89 -3.14148 -0.00000 -0.00000 0.00000 0.00000 -3.14148 D90 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00001 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14146 D94 0.00008 0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.082910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732499 5.276417 7.318781 2 9 0 -1.124407 7.878731 3.771834 3 9 0 3.833942 9.718392 3.960060 4 8 0 3.139078 5.677516 4.877574 5 1 0 3.376406 5.429721 3.957965 6 7 0 5.319135 7.406065 0.969644 7 7 0 4.495474 6.001710 2.519249 8 7 0 4.997223 7.112992 3.110228 9 7 0 2.016859 7.547578 8.471756 10 7 0 -0.447763 9.373985 15.437901 11 6 0 4.708851 6.227700 1.237341 12 6 0 5.478507 7.936198 2.169377 13 6 0 4.933976 7.260232 4.555021 14 6 0 3.530288 6.987444 5.059161 15 6 0 2.380749 8.044582 4.920338 16 6 0 1.044463 7.520404 4.566213 17 6 0 0.090684 8.348050 4.105497 18 6 0 0.283324 9.778605 4.194194 19 6 0 1.558815 10.217528 4.182745 20 6 0 2.589558 9.395963 4.384088 21 6 0 3.039353 7.615306 6.291261 22 6 0 2.290230 6.928033 7.363110 23 6 0 1.089604 5.482273 8.895317 24 6 0 1.333015 6.743717 9.357242 25 6 0 0.942557 7.293525 10.668596 26 6 0 0.246947 6.522293 11.606543 27 6 0 -0.112762 7.051939 12.832767 28 6 0 0.221274 8.374075 13.142922 29 6 0 0.915915 9.154783 12.215097 30 6 0 1.270498 8.614387 10.990978 31 6 0 -0.148996 8.927378 14.412653 32 1 0 4.414207 5.518386 0.477255 33 1 0 5.925169 8.892193 2.399001 34 1 0 0.837597 6.466779 4.694208 35 1 0 -0.579319 10.398812 4.431582 36 1 0 3.646365 8.420466 6.691200 37 1 0 0.579883 4.667472 9.386921 38 1 0 -0.019734 5.495968 11.383287 39 1 0 -0.651427 6.446393 13.552208 40 1 0 1.174635 10.179418 12.455762 41 1 0 1.808502 9.212752 10.266855 42 1 0 5.278501 8.256941 4.810753 43 1 0 5.595326 6.522897 5.016515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245454 0.000000 3 F 5.952161 5.291976 0.000000 4 O 2.845846 4.923953 4.201589 0.000000 5 H 3.744465 5.127339 4.313008 0.981533 0.000000 6 N 7.596769 7.042365 4.061434 4.797129 4.075560 7 N 5.585302 6.056008 4.040704 2.739819 1.910338 8 N 5.634125 6.204711 2.977171 2.938845 2.485781 9 N 2.562886 5.662727 5.326314 4.204123 5.167977 10 N 9.352204 11.780949 12.255303 11.749460 12.726759 11 C 6.837216 6.570879 4.512604 4.002273 3.132726 12 C 6.900970 6.794825 3.014524 4.231892 3.728311 13 C 4.671547 6.140027 2.758007 2.414682 2.476544 14 C 3.356418 4.910986 2.959444 1.379105 1.913847 15 C 3.719610 3.692247 2.415688 2.485939 2.958883 16 C 3.617389 2.337399 3.602745 2.807240 3.190435 17 C 4.738743 1.344633 3.988856 4.125599 4.397087 18 C 5.668585 2.402003 3.558839 5.043934 5.341886 19 C 5.854868 3.583085 2.339857 4.857132 5.126134 20 C 5.130071 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873788 3.238649 2.400726 3.214756 22 C 1.743808 5.045874 4.663679 2.908990 3.875529 23 C 1.714979 6.074120 7.059239 4.514501 5.441476 24 C 2.543203 6.206767 6.650782 4.946319 5.920660 25 C 3.989234 7.223582 7.697048 6.400947 7.377665 26 C 4.705739 8.068656 9.030520 7.372726 8.335944 27 C 6.079597 9.154644 10.070321 8.703366 9.673054 28 C 6.767562 9.480165 9.959092 9.170659 10.148276 29 C 6.299401 8.779517 8.773721 8.418616 9.386710 30 C 4.984026 7.641519 7.564647 7.034949 8.002513 31 C 8.197106 10.736765 11.213661 10.596733 11.574219 32 H 7.352318 6.863069 5.486956 4.584112 3.633213 33 H 7.406521 7.253157 2.737287 4.923390 4.573321 34 H 3.017647 2.587246 4.482192 2.439954 2.839558 35 H 6.318176 2.661427 4.490231 6.026277 6.368981 36 H 3.733870 5.619292 3.029673 3.327214 4.060542 37 H 2.444696 6.689245 8.096389 5.282412 6.154277 38 H 4.431560 8.051837 9.369311 7.234317 8.165387 39 H 6.775511 9.896010 11.083042 9.497808 10.454977 40 H 7.123146 9.273046 8.914113 9.030786 9.980981 41 H 4.918500 7.250301 6.643323 6.581236 7.521418 42 H 5.267624 6.497663 2.224020 3.351869 3.512604 43 H 4.666431 6.967232 3.798652 2.601370 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630655 6.149587 0.000000 10 N 15.699053 14.237254 13.664973 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200973 14.602796 13 C 3.608953 2.433214 1.453653 4.892131 12.323479 14 C 4.483231 2.890400 2.442540 3.774920 11.368321 15 C 4.964856 3.796132 3.315161 3.604442 10.972098 16 C 5.587593 4.290218 4.232043 4.024867 11.129066 17 C 6.169085 5.236761 5.156555 4.838917 11.391481 18 C 6.433199 5.900219 5.522800 5.126418 11.274713 19 C 5.689318 5.400399 4.755111 5.072874 11.463702 20 C 4.802990 4.316375 3.554086 4.522558 11.463532 21 C 5.793168 4.353396 3.768893 2.409281 9.945549 22 C 7.090782 5.402238 5.044703 1.299100 8.870261 23 C 9.187284 7.247345 7.169099 2.303191 7.766230 24 C 9.310191 7.570328 7.251757 1.377650 6.860313 25 C 10.641276 8.983533 8.579152 2.458612 5.385868 26 C 11.817435 10.044895 9.751996 3.743086 4.826393 27 C 13.052378 11.344931 10.983781 4.878459 3.505831 28 C 13.233062 11.694415 11.182798 5.072181 2.591208 29 C 12.202728 10.805767 10.184530 4.219928 3.506298 30 C 10.875598 9.433809 8.845841 2.835775 4.827477 31 C 14.592098 13.098996 12.550712 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589350 16.196460 33 H 2.149166 3.226977 2.128962 7.345830 14.520995 34 H 5.902441 4.280981 4.497674 4.102274 11.204059 35 H 7.465473 6.981765 6.606088 5.585041 11.054711 36 H 6.046765 4.896585 4.044461 2.566633 9.704425 37 H 10.040465 8.017291 8.055454 3.346257 7.734448 38 H 11.857316 9.960625 9.809594 4.102905 5.626911 39 H 13.960282 12.182550 11.890608 5.843231 3.488283 40 H 12.521952 11.278986 10.552449 4.848529 3.489133 41 H 10.100831 8.806589 8.111365 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954235 12.123289 43 H 4.151317 2.778066 2.083236 5.078788 12.379536 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720761 4.144350 2.695854 1.567881 0.000000 16 C 5.116659 5.057515 3.898221 2.589665 1.478454 17 C 5.835209 5.739933 4.984265 3.819895 2.449583 18 C 6.398217 5.872331 5.301034 4.368240 2.816614 19 C 5.875105 4.962067 4.502877 3.884360 2.437481 20 C 4.942804 3.921975 3.175982 2.672388 1.468807 21 C 5.500435 4.800248 2.594264 1.467412 1.580338 22 C 6.623084 6.177085 3.871061 2.617146 2.687380 23 C 8.502893 8.397767 6.064528 4.789422 4.902340 24 C 8.808821 8.382871 6.024536 4.833313 4.740898 25 C 10.211245 9.655289 7.301256 6.185127 5.972852 26 C 11.292286 10.882484 8.499221 7.339272 7.181631 27 C 12.584960 12.072783 9.697114 8.585157 8.355206 28 C 12.903028 12.175752 9.859120 8.844180 8.507808 29 C 11.977701 11.100392 8.854993 7.920842 7.522753 30 C 10.613764 9.797343 7.528370 6.552866 6.197581 31 C 14.299502 13.511071 11.215564 10.236615 9.863214 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054624 4.431534 34 H 5.195546 5.483796 4.174837 2.766743 2.218539 35 H 7.454266 6.919486 6.345261 5.377746 3.813565 36 H 5.973414 4.902871 2.750881 2.174989 2.208852 37 H 9.268135 9.315258 7.001984 5.728583 5.882037 38 H 11.217627 11.003705 8.618415 7.404169 7.350338 39 H 13.432659 13.014010 10.621131 9.482158 9.287490 40 H 12.408051 11.373877 9.223666 8.393302 7.924321 41 H 9.942568 8.981518 6.797497 5.919173 5.502484 42 H 4.148686 2.668286 1.085139 2.174760 2.907589 43 H 3.892959 3.180764 1.092713 2.117074 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639012 3.742877 4.083289 3.661884 2.647709 22 C 3.118570 4.179294 4.711206 4.633624 3.880057 23 C 4.785097 5.670352 6.419432 6.697099 6.157760 24 C 4.862146 5.630106 6.080252 6.236487 5.774562 25 C 6.107450 6.701640 6.966211 7.141137 6.828462 26 C 7.155314 7.721626 8.096161 8.395746 8.118476 27 C 8.360296 8.825335 9.067334 9.361517 9.174810 28 C 8.658311 9.038406 9.058493 9.245113 9.130728 29 C 7.822606 8.191303 8.069958 8.127819 8.011489 30 C 6.521158 6.990905 6.966075 7.000374 6.782461 31 C 10.017799 10.326206 10.262962 10.451417 10.406313 32 H 5.664170 6.313793 7.002091 6.630675 5.798990 33 H 5.513610 6.103231 5.986556 4.899316 3.914161 34 H 1.081343 2.107995 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397041 4.403365 3.725539 2.718676 37 H 5.620879 6.455959 7.292191 7.671042 7.171175 38 H 7.190505 7.817467 8.373523 8.754014 8.426574 39 H 9.207478 9.664749 9.977466 10.338930 10.161612 40 H 8.326602 8.617180 8.319171 8.282021 8.232116 41 H 5.995425 6.454528 6.286778 6.171573 5.937218 42 H 4.304574 5.236328 5.258079 4.251395 2.951241 43 H 4.680613 5.870453 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478489 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478889 10.911778 33 H 5.010795 6.458566 8.787056 8.609352 9.786131 34 H 2.952528 3.073425 4.322276 4.697448 6.032233 35 H 4.929614 5.373497 6.847085 6.424863 7.131568 36 H 1.084757 2.125540 4.475280 3.907794 4.939661 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148528 6.475283 6.207033 7.351388 43 H 3.057995 4.073610 6.035688 6.087525 7.361260 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247788 13.643854 12.776477 11.402039 33 H 11.074180 12.194532 12.175167 11.023490 9.775746 34 H 6.937747 8.214726 8.683225 7.987195 6.667004 35 H 8.196962 9.055338 8.979307 8.022870 7.044975 36 H 6.270542 7.329580 7.304664 6.205483 4.916345 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631819 9.740146 9.747528 8.640751 7.374756 43 H 8.487263 9.693087 9.916944 8.980161 7.666334 31 32 33 34 35 31 C 0.000000 32 H 15.054545 0.000000 33 H 13.461966 4.166375 0.000000 34 H 10.073533 5.610194 6.085556 0.000000 35 H 10.098122 8.024372 6.979229 4.187780 0.000000 36 H 8.618733 6.901069 4.882463 3.961571 5.184219 37 H 6.628427 9.736952 9.759680 5.032442 7.664685 38 H 4.579120 11.772929 11.295734 6.813315 8.525094 39 H 2.673591 14.052623 13.176781 8.982303 9.940454 40 H 2.673766 13.255364 11.196561 8.610401 8.216566 41 H 4.593569 10.783055 8.885540 6.287878 6.415515 42 H 11.050053 5.198643 2.576485 4.789561 6.248634 43 H 11.272363 4.796765 3.545946 4.768964 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243084 0.000000 39 H 8.333151 4.693645 2.450829 0.000000 40 H 6.514104 6.336645 4.950902 4.297927 0.000000 41 H 4.097653 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476804 8.882143 10.717050 8.887283 43 H 3.194336 6.906353 8.550980 10.577610 9.394416 41 42 43 41 H 0.000000 42 H 6.536322 0.000000 43 H 7.010094 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201976 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3988520587 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000050 0.000034 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3307 1211. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2939 854. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000976 0.000000083 -0.000000506 2 9 0.000000662 0.000001937 -0.000000470 3 9 0.000001320 -0.000000129 0.000000689 4 8 -0.000000452 -0.000000020 -0.000000155 5 1 -0.000000420 0.000000079 -0.000000235 6 7 0.000000894 -0.000000135 0.000000428 7 7 0.000000130 0.000000015 0.000000094 8 7 0.000000449 -0.000000517 0.000000278 9 7 -0.000000355 -0.000000238 0.000000009 10 7 -0.000000628 -0.000000583 -0.000000121 11 6 0.000000301 -0.000000037 0.000000166 12 6 0.000000842 -0.000000392 0.000000756 13 6 0.000000217 -0.000000691 0.000000313 14 6 0.000000133 -0.000000052 0.000000131 15 6 0.000000475 0.000000223 0.000000109 16 6 0.000000354 0.000000900 -0.000000217 17 6 0.000000702 0.000001409 -0.000000181 18 6 0.000001373 0.000001289 0.000000102 19 6 0.000001479 0.000000667 0.000000434 20 6 0.000001112 0.000000352 0.000000395 21 6 0.000000125 -0.000000221 0.000000039 22 6 -0.000000331 -0.000000144 -0.000000073 23 6 -0.000001185 0.000000066 -0.000000514 24 6 -0.000000711 -0.000000114 -0.000000324 25 6 -0.000000735 -0.000000244 -0.000000262 26 6 -0.000001182 -0.000000092 -0.000000557 27 6 -0.000001229 -0.000000390 -0.000000544 28 6 -0.000000639 -0.000000422 -0.000000246 29 6 -0.000000102 -0.000000439 -0.000000035 30 6 -0.000000214 -0.000000440 0.000000035 31 6 -0.000000752 -0.000000361 0.000000161 32 1 0.000000188 0.000000298 -0.000000049 33 1 0.000001274 -0.000000669 0.000000829 34 1 -0.000000103 0.000000936 -0.000000413 35 1 0.000001527 0.000001564 0.000000098 36 1 0.000000369 -0.000000577 0.000000396 37 1 -0.000001555 0.000000176 -0.000000805 38 1 -0.000001585 0.000000057 -0.000000747 39 1 -0.000001568 -0.000000109 -0.000000650 40 1 0.000000188 -0.000000634 0.000000373 41 1 0.000000143 -0.000000512 0.000000288 42 1 0.000000614 -0.000000873 0.000000629 43 1 -0.000000149 -0.000001015 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001937 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 0.000000271 RMS 0.000000045 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= -2.91D-11 DEPred=-3.08D-11 R= 9.44D-01 Trust test= 9.44D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-4.61752435D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27119 0.72881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05062 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10822 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00001 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00001 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00001 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00001 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00000 0.01006 D20 -0.87104 0.00000 0.00000 -0.00001 -0.00000 -0.87104 D21 -3.02767 -0.00000 0.00001 -0.00001 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00001 -0.00001 -0.00000 1.18540 D23 2.25191 -0.00000 0.00001 -0.00001 -0.00000 2.25190 D24 0.09528 -0.00000 0.00001 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 0.00001 -0.00002 -0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00001 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 -0.00000 0.00001 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00001 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00001 -0.00001 -0.00001 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00001 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 -0.00000 0.00001 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 -0.00001 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 -0.00001 0.00001 0.00001 0.30299 D49 -0.25773 -0.00000 -0.00000 0.00001 0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00001 0.00000 2.89831 D51 2.32126 -0.00000 -0.00001 0.00001 0.00001 2.32127 D52 -0.80589 0.00000 -0.00000 0.00001 0.00001 -0.80588 D53 0.03129 0.00000 0.00001 -0.00002 -0.00001 0.03128 D54 3.04262 0.00000 0.00001 -0.00001 -0.00001 3.04262 D55 -2.52023 -0.00000 0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00000 0.49109 D57 1.19206 -0.00000 0.00001 -0.00002 -0.00001 1.19205 D58 -2.07979 0.00000 0.00001 -0.00002 -0.00001 -2.07980 D59 -0.21469 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56659 -0.00000 0.00000 -0.00001 -0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76663 0.00000 -0.00000 0.00001 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09139 -0.00000 0.00002 -0.00003 -0.00002 -0.09140 D76 3.02313 0.00000 0.00002 -0.00003 -0.00002 3.02311 D77 1.24753 -0.00000 0.00002 -0.00003 -0.00001 1.24751 D78 -1.92115 -0.00000 0.00002 -0.00003 -0.00001 -1.92116 D79 -2.68796 -0.00000 0.00002 -0.00003 -0.00001 -2.68797 D80 0.42655 -0.00000 0.00002 -0.00003 -0.00001 0.42654 D81 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00001 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00001 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 -0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D86 0.00003 -0.00000 -0.00003 -0.00001 -0.00004 -0.00001 D87 -0.00064 -0.00000 -0.00003 -0.00001 -0.00004 -0.00068 D88 3.14094 -0.00000 -0.00003 -0.00001 -0.00004 3.14090 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00001 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.601814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732483 5.276427 7.318779 2 9 0 -1.124404 7.878694 3.771787 3 9 0 3.833929 9.718399 3.960065 4 8 0 3.139084 5.677521 4.877583 5 1 0 3.376416 5.429724 3.957976 6 7 0 5.319142 7.406069 0.969655 7 7 0 4.495489 6.001713 2.519262 8 7 0 4.997228 7.113001 3.110239 9 7 0 2.016847 7.547586 8.471756 10 7 0 -0.447718 9.373969 15.437927 11 6 0 4.708867 6.227701 1.237354 12 6 0 5.478508 7.936208 2.169386 13 6 0 4.933973 7.260246 4.555031 14 6 0 3.530284 6.987452 5.059165 15 6 0 2.380736 8.044581 4.920330 16 6 0 1.044459 7.520391 4.566196 17 6 0 0.090679 8.348026 4.105461 18 6 0 0.283307 9.778583 4.194148 19 6 0 1.558794 10.217517 4.182712 20 6 0 2.589541 9.395961 4.384076 21 6 0 3.039336 7.615316 6.291259 22 6 0 2.290216 6.928043 7.363109 23 6 0 1.089592 5.482281 8.895316 24 6 0 1.333005 6.743724 9.357242 25 6 0 0.942555 7.293528 10.668600 26 6 0 0.246909 6.522309 11.606531 27 6 0 -0.112789 7.051950 12.832759 28 6 0 0.221295 8.374069 13.142937 29 6 0 0.915971 9.154765 12.215129 30 6 0 1.270543 8.614374 10.991004 31 6 0 -0.148962 8.927366 14.412673 32 1 0 4.414232 5.518382 0.477270 33 1 0 5.925161 8.892207 2.399008 34 1 0 0.837598 6.466766 4.694198 35 1 0 -0.579345 10.398784 4.431518 36 1 0 3.646340 8.420483 6.691197 37 1 0 0.579876 4.667478 9.386922 38 1 0 -0.019812 5.495998 11.383256 39 1 0 -0.651483 6.446414 13.552187 40 1 0 1.174728 10.179387 12.455811 41 1 0 1.808575 9.212729 10.266893 42 1 0 5.278492 8.256958 4.810762 43 1 0 5.595323 6.522916 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952155 5.291978 0.000000 4 O 2.845845 4.923950 4.201588 0.000000 5 H 3.744464 5.127330 4.313010 0.981533 0.000000 6 N 7.596767 7.042344 4.061438 4.797128 4.075560 7 N 5.585302 6.055996 4.040709 2.739820 1.910339 8 N 5.634126 6.204701 2.977174 2.938845 2.485782 9 N 2.562885 5.662756 5.326309 4.204121 5.167976 10 N 9.352203 11.781026 12.255303 11.749457 12.726757 11 C 6.837215 6.570859 4.512609 4.002273 3.132727 12 C 6.900969 6.794810 3.014527 4.231891 3.728311 13 C 4.671550 6.140023 2.758006 2.414681 2.476544 14 C 3.356419 4.910985 2.959441 1.379104 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958882 16 C 3.617383 2.337399 3.602746 2.807238 3.190430 17 C 4.738739 1.344633 3.988857 4.125596 4.397080 18 C 5.668583 2.402002 3.558839 5.043933 5.341879 19 C 5.854865 3.583086 2.339857 4.857131 5.126131 20 C 5.130067 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873792 3.238642 2.400725 3.214755 22 C 1.743808 5.045885 4.663673 2.908989 3.875528 23 C 1.714980 6.074135 7.059234 4.514500 5.441475 24 C 2.543202 6.206797 6.650777 4.946317 5.920659 25 C 3.989234 7.223626 7.697044 6.400945 7.377664 26 C 4.705738 8.068673 9.030512 7.372725 8.335943 27 C 6.079597 9.154676 10.070315 8.703365 9.673053 28 C 6.767562 9.480230 9.959091 9.170656 10.148274 29 C 6.299400 8.779607 8.773725 8.418612 9.386708 30 C 4.984026 7.641603 7.564650 7.034946 8.002511 31 C 8.197106 10.736837 11.213661 10.596730 11.574217 32 H 7.352316 6.863047 5.486962 4.584112 3.633213 33 H 7.406521 7.253144 2.737287 4.923390 4.573321 34 H 3.017639 2.587246 4.482194 2.439953 2.839555 35 H 6.318177 2.661426 4.490231 6.026277 6.368975 36 H 3.733872 5.619296 3.029663 3.327213 4.060541 37 H 2.444696 6.689262 8.096385 5.282411 6.154276 38 H 4.431560 8.051821 9.369298 7.234317 8.165386 39 H 6.775511 9.896025 11.083033 9.497807 10.454976 40 H 7.123146 9.273158 8.914122 9.030782 9.980978 41 H 4.918500 7.250408 6.643331 6.581231 7.521415 42 H 5.267627 6.497663 2.224018 3.351869 3.512604 43 H 4.666435 6.967228 3.798650 2.601367 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699051 14.237251 13.664967 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602790 13 C 3.608953 2.433214 1.453653 4.892128 12.323467 14 C 4.483230 2.890400 2.442540 3.774919 11.368318 15 C 4.964853 3.796132 3.315162 3.604447 10.972113 16 C 5.587584 4.290213 4.232040 4.024883 11.129101 17 C 6.169068 5.236752 5.156547 4.838942 11.391541 18 C 6.433181 5.900209 5.522792 5.126445 11.274781 19 C 5.689305 5.400393 4.755107 5.072893 11.463748 20 C 4.802985 4.316375 3.554085 4.522565 11.463553 21 C 5.793166 4.353397 3.768893 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247345 7.169099 2.303191 7.766230 24 C 9.310188 7.570328 7.251755 1.377650 6.860313 25 C 10.641274 8.983532 8.579149 2.458612 5.385868 26 C 11.817432 10.044895 9.751996 3.743086 4.826393 27 C 13.052376 11.344931 10.983779 4.878459 3.505831 28 C 13.233059 11.694412 11.182793 5.072181 2.591208 29 C 12.202726 10.805763 10.184522 4.219928 3.506299 30 C 10.875596 9.433806 8.845833 2.835775 4.827477 31 C 14.592096 13.098993 12.550706 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589349 16.196462 33 H 2.149166 3.226977 2.128962 7.345828 14.520988 34 H 5.902436 4.280980 4.497673 4.102285 11.204088 35 H 7.465453 6.981755 6.606081 5.585076 11.054801 36 H 6.046763 4.896585 4.044461 2.566630 9.704419 37 H 10.040464 8.017291 8.055454 3.346257 7.734447 38 H 11.857313 9.960626 9.809597 4.102904 5.626911 39 H 13.960280 12.182550 11.890608 5.843231 3.488283 40 H 12.521950 11.278982 10.552438 4.848530 3.489133 41 H 10.100828 8.806584 8.111354 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954232 12.123277 43 H 4.151318 2.778065 2.083236 5.078781 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611999 1.516216 0.000000 15 C 4.720759 4.144349 2.695857 1.567883 0.000000 16 C 5.116651 5.057508 3.898220 2.589665 1.478453 17 C 5.835194 5.739920 4.984263 3.819895 2.449582 18 C 6.398201 5.872318 5.301033 4.368241 2.816614 19 C 5.875094 4.962056 4.502877 3.884361 2.437482 20 C 4.942800 3.921971 3.175983 2.672388 1.468807 21 C 5.500433 4.800246 2.594265 1.467412 1.580338 22 C 6.623083 6.177083 3.871061 2.617146 2.687381 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808820 8.382868 6.024533 4.833312 4.740903 25 C 10.211244 9.655286 7.301250 6.185126 5.972860 26 C 11.292285 10.882483 8.499222 7.339272 7.181630 27 C 12.584958 12.072781 9.697112 8.585156 8.355209 28 C 12.903027 12.175747 9.859110 8.844178 8.507820 29 C 11.977700 11.100385 8.854978 7.920839 7.522774 30 C 10.613763 9.797337 7.528355 6.552863 6.197602 31 C 14.299502 13.511066 11.215553 10.236613 9.863228 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079889 2.879963 4.054622 4.431533 34 H 5.195541 5.483792 4.174837 2.766744 2.218538 35 H 7.454248 6.919472 6.345262 5.377748 3.813567 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882037 38 H 11.217625 11.003705 8.618422 7.404170 7.350327 39 H 13.432658 13.014009 10.621133 9.482158 9.287489 40 H 12.408051 11.373869 9.223645 8.393299 7.924350 41 H 9.942568 8.981510 6.797475 5.919169 5.502515 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892960 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742881 4.083295 3.661888 2.647708 22 C 3.118575 4.179304 4.711218 4.633631 3.880058 23 C 4.785103 5.670364 6.419446 6.697107 6.157761 24 C 4.862160 5.630130 6.080278 6.236504 5.774567 25 C 6.107470 6.701675 6.966250 7.141163 6.828472 26 C 7.155318 7.721638 8.096176 8.395754 8.118476 27 C 8.360307 8.825358 9.067361 9.361534 9.174815 28 C 8.658340 9.038457 9.058550 9.245152 9.130745 29 C 7.822651 8.191376 8.070040 8.127876 8.011517 30 C 6.521202 6.990974 6.966152 7.000428 6.782487 31 C 10.017832 10.326262 10.263026 10.451461 10.406332 32 H 5.664161 6.313776 7.002073 6.630663 5.798987 33 H 5.513604 6.103220 5.986544 4.899307 3.914157 34 H 1.081343 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725543 2.718674 37 H 5.620885 6.455972 7.292205 7.671050 7.171177 38 H 7.190490 7.817453 8.373511 8.754003 8.426562 39 H 9.207480 9.664759 9.977479 10.338936 10.161610 40 H 8.326660 8.617273 8.319276 8.282097 8.232154 41 H 5.995484 6.454620 6.286881 6.171649 5.937257 42 H 4.304576 5.236329 5.258082 4.251398 2.951245 43 H 4.680612 5.870450 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406023 3.776843 2.419854 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342572 9.050858 9.478889 10.911778 33 H 5.010793 6.458565 8.787055 8.609349 9.786127 34 H 2.952528 3.073428 4.322279 4.697458 6.032249 35 H 4.929623 5.373514 6.847105 6.424898 7.131619 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724116 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148528 6.475283 6.207030 7.351382 43 H 3.057996 4.073609 6.035686 6.087519 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926227 13.247787 13.643855 12.776480 11.402041 33 H 11.074179 12.194529 12.175161 11.023481 9.775738 34 H 6.937747 8.214734 8.683249 7.987232 6.667040 35 H 8.196985 9.055376 8.979383 8.022977 7.045074 36 H 6.270543 7.329579 7.304659 6.205474 4.916335 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631820 9.740144 9.747517 8.640734 7.374740 43 H 8.487263 9.693082 9.916926 8.980132 7.666306 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073560 5.610189 6.085553 0.000000 35 H 10.098206 8.024351 6.979217 4.187780 0.000000 36 H 8.618727 6.901068 4.882461 3.961571 5.184230 37 H 6.628426 9.736951 9.759679 5.032446 7.664705 38 H 4.579120 11.772925 11.295735 6.813298 8.525084 39 H 2.673591 14.052621 13.176781 8.982302 9.940475 40 H 2.673766 13.255369 11.196550 8.610450 8.216702 41 H 4.593569 10.783059 8.885529 6.287928 6.415644 42 H 11.050041 5.198644 2.576485 4.789563 6.248639 43 H 11.272342 4.796765 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633905 2.243083 0.000000 39 H 8.333152 4.693644 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097638 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476804 8.882151 10.717051 8.887260 43 H 3.194339 6.906351 8.550993 10.577612 9.394377 41 42 43 41 H 0.000000 42 H 6.536298 0.000000 43 H 7.010054 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982623697 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000015 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1969. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1969. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3269 1784. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001061 0.000000064 -0.000000466 2 9 0.000000514 0.000001862 -0.000000492 3 9 0.000001288 -0.000000109 0.000000697 4 8 -0.000000386 -0.000000056 -0.000000357 5 1 -0.000000414 0.000000033 -0.000000146 6 7 0.000000912 -0.000000031 0.000000340 7 7 0.000000006 -0.000000146 0.000000076 8 7 0.000000414 -0.000000387 0.000000290 9 7 -0.000000196 -0.000000279 -0.000000081 10 7 -0.000000569 -0.000000690 -0.000000383 11 6 0.000000390 0.000000008 0.000000337 12 6 0.000000894 -0.000000533 0.000000602 13 6 0.000000165 -0.000000661 0.000000417 14 6 -0.000000161 -0.000000163 0.000000149 15 6 0.000000605 0.000000334 -0.000000020 16 6 0.000000294 0.000001010 -0.000000155 17 6 0.000000924 0.000001177 -0.000000149 18 6 0.000001341 0.000001334 0.000000067 19 6 0.000001559 0.000000887 0.000000392 20 6 0.000001123 0.000000178 0.000000409 21 6 0.000000133 -0.000000194 0.000000258 22 6 -0.000000241 -0.000000146 -0.000000091 23 6 -0.000001065 0.000000092 -0.000000659 24 6 -0.000000805 -0.000000111 -0.000000233 25 6 -0.000000712 -0.000000153 -0.000000231 26 6 -0.000001133 -0.000000103 -0.000000591 27 6 -0.000001152 -0.000000071 -0.000000358 28 6 -0.000000715 -0.000000453 -0.000000160 29 6 -0.000000236 -0.000000454 0.000000192 30 6 -0.000000286 -0.000000564 0.000000002 31 6 -0.000000702 -0.000000381 0.000000164 32 1 0.000000203 0.000000336 -0.000000037 33 1 0.000001219 -0.000000660 0.000000870 34 1 -0.000000088 0.000000966 -0.000000461 35 1 0.000001505 0.000001605 0.000000133 36 1 0.000000336 -0.000000540 0.000000414 37 1 -0.000001615 0.000000152 -0.000000811 38 1 -0.000001565 0.000000010 -0.000000747 39 1 -0.000001504 -0.000000124 -0.000000674 40 1 0.000000137 -0.000000674 0.000000319 41 1 0.000000117 -0.000000465 0.000000215 42 1 0.000000595 -0.000000845 0.000000618 43 1 -0.000000065 -0.000001057 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001862 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 0.000000338 RMS 0.000000046 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 1.68D-11 DEPred=-2.60D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.63100921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73522 0.26478 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81323 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00000 -0.00000 -0.87104 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04262 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 -0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 -0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 -0.00000 -0.00000 -0.09140 D76 3.02311 -0.00000 0.00000 -0.00000 0.00000 3.02311 D77 1.24751 -0.00000 0.00000 -0.00000 -0.00000 1.24751 D78 -1.92116 -0.00000 0.00000 -0.00000 -0.00000 -1.92116 D79 -2.68797 0.00000 0.00000 -0.00000 -0.00000 -2.68797 D80 0.42654 -0.00000 0.00000 -0.00000 -0.00000 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D86 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 D87 -0.00068 0.00000 0.00001 -0.00000 0.00001 -0.00067 D88 3.14090 0.00000 0.00001 -0.00000 0.00001 3.14091 D89 -3.14149 -0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.168462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732480 5.276427 7.318777 2 9 0 -1.124405 7.878700 3.771791 3 9 0 3.833931 9.718398 3.960064 4 8 0 3.139082 5.677520 4.877582 5 1 0 3.376415 5.429723 3.957975 6 7 0 5.319144 7.406068 0.969655 7 7 0 4.495489 6.001711 2.519261 8 7 0 4.997228 7.113000 3.110238 9 7 0 2.016849 7.547584 8.471756 10 7 0 -0.447719 9.373971 15.437925 11 6 0 4.708869 6.227699 1.237353 12 6 0 5.478508 7.936207 2.169386 13 6 0 4.933973 7.260244 4.555031 14 6 0 3.530283 6.987451 5.059164 15 6 0 2.380738 8.044581 4.920330 16 6 0 1.044459 7.520392 4.566196 17 6 0 0.090679 8.348030 4.105465 18 6 0 0.283309 9.778586 4.194154 19 6 0 1.558797 10.217519 4.182717 20 6 0 2.589543 9.395961 4.384077 21 6 0 3.039337 7.615315 6.291259 22 6 0 2.290216 6.928042 7.363108 23 6 0 1.089589 5.482281 8.895314 24 6 0 1.333004 6.743723 9.357242 25 6 0 0.942554 7.293528 10.668599 26 6 0 0.246916 6.522306 11.606534 27 6 0 -0.112782 7.051947 12.832762 28 6 0 0.221295 8.374069 13.142936 29 6 0 0.915962 9.154768 12.215123 30 6 0 1.270534 8.614376 10.990999 31 6 0 -0.148963 8.927367 14.412672 32 1 0 4.414234 5.518381 0.477269 33 1 0 5.925161 8.892206 2.399009 34 1 0 0.837598 6.466767 4.694196 35 1 0 -0.579341 10.398788 4.431528 36 1 0 3.646342 8.420481 6.691197 37 1 0 0.579870 4.667479 9.386919 38 1 0 -0.019797 5.495993 11.383263 39 1 0 -0.651469 6.446410 13.552193 40 1 0 1.174712 10.179393 12.455802 41 1 0 1.808560 9.212733 10.266885 42 1 0 5.278492 8.256956 4.810761 43 1 0 5.595323 6.522914 5.016530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845846 4.923951 4.201589 0.000000 5 H 3.744464 5.127332 4.313011 0.981533 0.000000 6 N 7.596768 7.042348 4.061438 4.797128 4.075560 7 N 5.585303 6.056000 4.040710 2.739821 1.910339 8 N 5.634126 6.204703 2.977174 2.938845 2.485782 9 N 2.562885 5.662753 5.326310 4.204121 5.167976 10 N 9.352203 11.781019 12.255303 11.749457 12.726758 11 C 6.837216 6.570864 4.512610 4.002273 3.132727 12 C 6.900969 6.794812 3.014526 4.231891 3.728311 13 C 4.671550 6.140024 2.758007 2.414681 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958882 16 C 3.617383 2.337399 3.602745 2.807238 3.190431 17 C 4.738737 1.344633 3.988857 4.125597 4.397082 18 C 5.668580 2.402002 3.558839 5.043933 5.341882 19 C 5.854863 3.583086 2.339857 4.857132 5.126133 20 C 5.130067 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873791 3.238643 2.400725 3.214755 22 C 1.743808 5.045884 4.663674 2.908989 3.875528 23 C 1.714979 6.074131 7.059234 4.514500 5.441475 24 C 2.543202 6.206794 6.650778 4.946318 5.920659 25 C 3.989234 7.223621 7.697045 6.400945 7.377664 26 C 4.705738 8.068675 9.030513 7.372726 8.335944 27 C 6.079597 9.154676 10.070316 8.703365 9.673053 28 C 6.767562 9.480224 9.959091 9.170656 10.148274 29 C 6.299400 8.779596 8.773723 8.418612 9.386708 30 C 4.984026 7.641591 7.564649 7.034946 8.002511 31 C 8.197106 10.736831 11.213661 10.596730 11.574217 32 H 7.352318 6.863053 5.486963 4.584113 3.633213 33 H 7.406521 7.253144 2.737286 4.923389 4.573321 34 H 3.017640 2.587246 4.482194 2.439953 2.839555 35 H 6.318173 2.661427 4.490231 6.026277 6.368977 36 H 3.733872 5.619295 3.029664 3.327213 4.060541 37 H 2.444696 6.689256 8.096385 5.282411 6.154276 38 H 4.431560 8.051829 9.369301 7.234318 8.165387 39 H 6.775511 9.896029 11.083035 9.497808 10.454976 40 H 7.123146 9.273143 8.914119 9.030782 9.980978 41 H 4.918500 7.250391 6.643328 6.581232 7.521415 42 H 5.267627 6.497663 2.224018 3.351869 3.512604 43 H 4.666436 6.967229 3.798650 2.601368 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699051 14.237252 13.664967 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200970 14.602790 13 C 3.608953 2.433214 1.453653 4.892128 12.323467 14 C 4.483230 2.890400 2.442540 3.774919 11.368318 15 C 4.964853 3.796133 3.315162 3.604448 10.972113 16 C 5.587585 4.290215 4.232040 4.024882 11.129099 17 C 6.169071 5.236755 5.156548 4.838940 11.391536 18 C 6.433185 5.900213 5.522794 5.126442 11.274773 19 C 5.689309 5.400397 4.755108 5.072890 11.463742 20 C 4.802986 4.316376 3.554086 4.522565 11.463551 21 C 5.793166 4.353397 3.768893 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817433 10.044895 9.751996 3.743086 4.826393 27 C 13.052376 11.344931 10.983779 4.878459 3.505831 28 C 13.233059 11.694413 11.182793 5.072181 2.591208 29 C 12.202726 10.805764 10.184522 4.219928 3.506299 30 C 10.875596 9.433806 8.845834 2.835775 4.827477 31 C 14.592096 13.098994 12.550706 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196463 33 H 2.149166 3.226977 2.128962 7.345826 14.520986 34 H 5.902435 4.280980 4.497672 4.102287 11.204089 35 H 7.465458 6.981759 6.606083 5.585070 11.054788 36 H 6.046763 4.896586 4.044461 2.566629 9.704418 37 H 10.040464 8.017292 8.055454 3.346257 7.734448 38 H 11.857314 9.960627 9.809597 4.102905 5.626911 39 H 13.960281 12.182550 11.890608 5.843231 3.488283 40 H 12.521950 11.278982 10.552439 4.848529 3.489133 41 H 10.100828 8.806585 8.111355 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123276 43 H 4.151318 2.778064 2.083236 5.078781 12.379514 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720760 4.144348 2.695856 1.567882 0.000000 16 C 5.116654 5.057508 3.898220 2.589665 1.478453 17 C 5.835198 5.739921 4.984263 3.819894 2.449582 18 C 6.398207 5.872320 5.301033 4.368240 2.816614 19 C 5.875098 4.962058 4.502877 3.884360 2.437482 20 C 4.942802 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594265 1.467412 1.580338 22 C 6.623083 6.177083 3.871060 2.617146 2.687382 23 C 8.502893 8.397766 6.064528 4.789423 4.902340 24 C 8.808821 8.382868 6.024533 4.833312 4.740903 25 C 10.211244 9.655285 7.301250 6.185126 5.972860 26 C 11.292286 10.882482 8.499220 7.339271 7.181632 27 C 12.584959 12.072780 9.697111 8.585156 8.355210 28 C 12.903027 12.175747 9.859110 8.844178 8.507820 29 C 11.977700 11.100385 8.854979 7.920839 7.522772 30 C 10.613764 9.797337 7.528356 6.552863 6.197600 31 C 14.299502 13.511065 11.215553 10.236613 9.863227 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195541 5.483791 4.174836 2.766743 2.218538 35 H 7.454254 6.919475 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750882 2.174989 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882037 38 H 11.217627 11.003705 8.618420 7.404170 7.350331 39 H 13.432659 13.014008 10.621131 9.482158 9.287491 40 H 12.408051 11.373869 9.223647 8.393299 7.924346 41 H 9.942568 8.981510 6.797478 5.919170 5.502510 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083293 3.661886 2.647708 22 C 3.118575 4.179303 4.711216 4.633629 3.880058 23 C 4.785102 5.670360 6.419441 6.697103 6.157760 24 C 4.862159 5.630127 6.080273 6.236500 5.774566 25 C 6.107469 6.701671 6.966244 7.141158 6.828471 26 C 7.155320 7.721639 8.096175 8.395753 8.118477 27 C 8.360309 8.825358 9.067359 9.361532 9.174815 28 C 8.658339 9.038452 9.058543 9.245146 9.130743 29 C 7.822646 8.191366 8.070028 8.127867 8.011512 30 C 6.521197 6.990964 6.966139 7.000419 6.782483 31 C 10.017831 10.326257 10.263018 10.451455 10.406330 32 H 5.664164 6.313782 7.002080 6.630669 5.798989 33 H 5.513603 6.103220 5.986544 4.899307 3.914155 34 H 1.081342 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403369 3.725541 2.718674 37 H 5.620883 6.455968 7.292199 7.671046 7.171175 38 H 7.190496 7.817459 8.373515 8.754006 8.426565 39 H 9.207484 9.664762 9.977480 10.338937 10.161612 40 H 8.326652 8.617259 8.319259 8.282084 8.232148 41 H 5.995475 6.454605 6.286862 6.171634 5.937250 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680612 5.870451 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911779 33 H 5.010792 6.458564 8.787054 8.609348 9.786126 34 H 2.952529 3.073429 4.322280 4.697460 6.032251 35 H 4.929620 5.373509 6.847098 6.424890 7.131610 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207030 7.351382 43 H 3.057996 4.073609 6.035688 6.087519 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926229 13.247789 13.643856 12.776480 11.402042 33 H 11.074177 12.194528 12.175160 11.023480 9.775737 34 H 6.937752 8.214738 8.683251 7.987230 6.667038 35 H 8.196982 9.055371 8.979372 8.022959 7.045056 36 H 6.270542 7.329578 7.304658 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631818 9.740142 9.747517 8.640735 7.374742 43 H 8.487261 9.693081 9.916926 8.980135 7.666309 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461958 4.166375 0.000000 34 H 10.073562 5.610190 6.085551 0.000000 35 H 10.098195 8.024359 6.979217 4.187780 0.000000 36 H 8.618727 6.901068 4.882460 3.961572 5.184226 37 H 6.628427 9.736952 9.759679 5.032446 7.664696 38 H 4.579120 11.772928 11.295734 6.813307 8.525087 39 H 2.673591 14.052623 13.176779 8.982308 9.940474 40 H 2.673766 13.255368 11.196549 8.610446 8.216679 41 H 4.593569 10.783059 8.885529 6.287922 6.415620 42 H 11.050041 5.198643 2.576485 4.789561 6.248637 43 H 11.272342 4.796765 3.545949 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633904 2.243083 0.000000 39 H 8.333151 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097640 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882148 10.717049 8.887262 43 H 3.194338 6.906353 8.550990 10.577609 9.394382 41 42 43 41 H 0.000000 42 H 6.536300 0.000000 43 H 7.010059 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983107853 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3169. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2091 367. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000990 0.000000132 -0.000000491 2 9 0.000000546 0.000001903 -0.000000497 3 9 0.000001235 -0.000000136 0.000000700 4 8 -0.000000417 -0.000000003 -0.000000239 5 1 -0.000000397 0.000000072 -0.000000189 6 7 0.000000851 -0.000000173 0.000000560 7 7 -0.000000003 -0.000000232 0.000000043 8 7 0.000000453 -0.000000347 0.000000447 9 7 -0.000000234 -0.000000197 -0.000000101 10 7 -0.000000613 -0.000000594 -0.000000131 11 6 0.000000413 0.000000138 0.000000091 12 6 0.000000917 -0.000000453 0.000000414 13 6 0.000000212 -0.000000653 0.000000459 14 6 -0.000000011 -0.000000231 0.000000109 15 6 0.000000467 0.000000394 0.000000086 16 6 0.000000381 0.000000910 -0.000000132 17 6 0.000000834 0.000001266 -0.000000157 18 6 0.000001311 0.000001299 0.000000092 19 6 0.000001561 0.000000805 0.000000349 20 6 0.000001230 0.000000230 0.000000455 21 6 0.000000116 -0.000000248 0.000000169 22 6 -0.000000369 -0.000000161 -0.000000139 23 6 -0.000001145 0.000000030 -0.000000618 24 6 -0.000000763 -0.000000159 -0.000000232 25 6 -0.000000710 -0.000000193 -0.000000237 26 6 -0.000001206 -0.000000117 -0.000000519 27 6 -0.000001185 -0.000000154 -0.000000448 28 6 -0.000000679 -0.000000418 -0.000000181 29 6 -0.000000197 -0.000000511 0.000000141 30 6 -0.000000218 -0.000000432 0.000000057 31 6 -0.000000684 -0.000000463 -0.000000063 32 1 0.000000193 0.000000316 -0.000000010 33 1 0.000001234 -0.000000676 0.000000870 34 1 -0.000000101 0.000000981 -0.000000427 35 1 0.000001495 0.000001600 0.000000069 36 1 0.000000366 -0.000000556 0.000000397 37 1 -0.000001578 0.000000167 -0.000000799 38 1 -0.000001599 0.000000040 -0.000000766 39 1 -0.000001550 -0.000000110 -0.000000686 40 1 0.000000190 -0.000000669 0.000000345 41 1 0.000000150 -0.000000497 0.000000254 42 1 0.000000606 -0.000000858 0.000000616 43 1 -0.000000110 -0.000001045 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001903 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 0.000000207 RMS 0.000000044 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -1.55D-11 DEPred=-3.17D-12 R= 4.88D+00 Trust test= 4.88D+00 RLast= 2.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-5.81036138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26185 0.73815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00001 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00001 -2.07980 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 -0.00001 -0.00001 -0.09141 D76 3.02311 -0.00000 -0.00000 -0.00001 -0.00001 3.02310 D77 1.24751 -0.00000 0.00000 -0.00001 -0.00001 1.24750 D78 -1.92116 -0.00000 0.00000 -0.00001 -0.00001 -1.92117 D79 -2.68797 -0.00000 0.00000 -0.00001 -0.00001 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14158 -0.00000 -0.00001 0.00000 -0.00001 -3.14159 D86 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 D87 -0.00067 -0.00000 -0.00001 0.00000 -0.00001 -0.00068 D88 3.14091 -0.00000 -0.00001 -0.00000 -0.00001 3.14090 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.108094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732467 5.276432 7.318774 2 9 0 -1.124402 7.878688 3.771767 3 9 0 3.833928 9.718401 3.960068 4 8 0 3.139083 5.677522 4.877585 5 1 0 3.376419 5.429724 3.957979 6 7 0 5.319148 7.406070 0.969661 7 7 0 4.495496 6.001712 2.519267 8 7 0 4.997230 7.113003 3.110244 9 7 0 2.016844 7.547587 8.471756 10 7 0 -0.447697 9.373963 15.437938 11 6 0 4.708876 6.227700 1.237360 12 6 0 5.478509 7.936210 2.169392 13 6 0 4.933971 7.260249 4.555036 14 6 0 3.530281 6.987454 5.059167 15 6 0 2.380733 8.044581 4.920327 16 6 0 1.044458 7.520388 4.566187 17 6 0 0.090679 8.348021 4.105446 18 6 0 0.283304 9.778579 4.194131 19 6 0 1.558791 10.217515 4.182702 20 6 0 2.589537 9.395961 4.384072 21 6 0 3.039329 7.615319 6.291258 22 6 0 2.290208 6.928046 7.363107 23 6 0 1.089578 5.482286 8.895312 24 6 0 1.332999 6.743727 9.357242 25 6 0 0.942553 7.293529 10.668602 26 6 0 0.246908 6.522310 11.606533 27 6 0 -0.112784 7.051949 12.832764 28 6 0 0.221305 8.374066 13.142943 29 6 0 0.915979 9.154763 12.215134 30 6 0 1.270545 8.614373 10.991007 31 6 0 -0.148946 8.927362 14.412683 32 1 0 4.414245 5.518379 0.477275 33 1 0 5.925159 8.892211 2.399015 34 1 0 0.837598 6.466763 4.694190 35 1 0 -0.579350 10.398779 4.431495 36 1 0 3.646330 8.420487 6.691196 37 1 0 0.579859 4.667484 9.386917 38 1 0 -0.019816 5.496000 11.383257 39 1 0 -0.651477 6.446413 13.552192 40 1 0 1.174740 10.179383 12.455818 41 1 0 1.808576 9.212728 10.266895 42 1 0 5.278488 8.256961 4.810767 43 1 0 5.595321 6.522920 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245445 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845846 4.923949 4.201589 0.000000 5 H 3.744464 5.127327 4.313011 0.981533 0.000000 6 N 7.596767 7.042337 4.061439 4.797128 4.075560 7 N 5.585304 6.055993 4.040712 2.739821 1.910340 8 N 5.634127 6.204697 2.977175 2.938845 2.485782 9 N 2.562885 5.662769 5.326308 4.204120 5.167975 10 N 9.352203 11.781058 12.255303 11.749456 12.726757 11 C 6.837216 6.570854 4.512612 4.002273 3.132727 12 C 6.900969 6.794803 3.014527 4.231891 3.728311 13 C 4.671552 6.140022 2.758005 2.414681 2.476544 14 C 3.356420 4.910984 2.959440 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958882 16 C 3.617379 2.337399 3.602746 2.807237 3.190429 17 C 4.738734 1.344633 3.988858 4.125595 4.397078 18 C 5.668579 2.402002 3.558839 5.043932 5.341879 19 C 5.854862 3.583086 2.339856 4.857131 5.126131 20 C 5.130064 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045890 4.663671 2.908989 3.875528 23 C 1.714979 6.074139 7.059231 4.514500 5.441475 24 C 2.543202 6.206809 6.650775 4.946317 5.920659 25 C 3.989234 7.223645 7.697043 6.400944 7.377664 26 C 4.705738 8.068693 9.030511 7.372725 8.335943 27 C 6.079597 9.154700 10.070314 8.703364 9.673053 28 C 6.767562 9.480257 9.959090 9.170655 10.148274 29 C 6.299400 8.779634 8.773723 8.418611 9.386708 30 C 4.984026 7.641625 7.564648 7.034945 8.002510 31 C 8.197106 10.736867 11.213660 10.596729 11.574216 32 H 7.352317 6.863042 5.486966 4.584113 3.633214 33 H 7.406520 7.253137 2.737285 4.923389 4.573321 34 H 3.017635 2.587245 4.482195 2.439953 2.839554 35 H 6.318173 2.661426 4.490231 6.026277 6.368974 36 H 3.733873 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689263 8.096382 5.282411 6.154276 38 H 4.431560 8.051837 9.369297 7.234317 8.165387 39 H 6.775511 9.896049 11.083032 9.497807 10.454976 40 H 7.123146 9.273187 8.914120 9.030781 9.980978 41 H 4.918500 7.250429 6.643329 6.581230 7.521414 42 H 5.267629 6.497662 2.224016 3.351869 3.512604 43 H 4.666439 6.967226 3.798649 2.601367 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237250 13.664963 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892125 12.323461 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964851 3.796133 3.315162 3.604451 10.972120 16 C 5.587580 4.290212 4.232038 4.024891 11.129117 17 C 6.169061 5.236750 5.156544 4.838953 11.391566 18 C 6.433174 5.900208 5.522789 5.126457 11.274807 19 C 5.689301 5.400393 4.755105 5.072900 11.463766 20 C 4.802983 4.316375 3.554085 4.522568 11.463561 21 C 5.793165 4.353397 3.768892 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251754 1.377650 6.860313 25 C 10.641273 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044895 9.751995 3.743086 4.826393 27 C 13.052375 11.344931 10.983777 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805763 10.184518 4.219928 3.506298 30 C 10.875595 9.433805 8.845831 2.835775 4.827477 31 C 14.592094 13.098992 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902432 4.280979 4.497671 4.102293 11.204103 35 H 7.465446 6.981753 6.606078 5.585089 11.054834 36 H 6.046762 4.896586 4.044461 2.566627 9.704415 37 H 10.040464 8.017293 8.055454 3.346257 7.734448 38 H 11.857313 9.960627 9.809597 4.102905 5.626911 39 H 13.960280 12.182550 11.890606 5.843231 3.488282 40 H 12.521948 11.278980 10.552434 4.848529 3.489133 41 H 10.100827 8.806583 8.111351 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123269 43 H 4.151318 2.778064 2.083235 5.078777 12.379503 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611998 1.516216 0.000000 15 C 4.720758 4.144346 2.695856 1.567883 0.000000 16 C 5.116649 5.057504 3.898219 2.589665 1.478453 17 C 5.835189 5.739914 4.984262 3.819894 2.449582 18 C 6.398197 5.872312 5.301032 4.368240 2.816614 19 C 5.875092 4.962052 4.502877 3.884361 2.437482 20 C 4.942800 3.921968 3.175982 2.672388 1.468807 21 C 5.500433 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808820 8.382867 6.024531 4.833312 4.740905 25 C 10.211244 9.655283 7.301247 6.185125 5.972864 26 C 11.292285 10.882481 8.499219 7.339271 7.181634 27 C 12.584959 12.072778 9.697108 8.585156 8.355214 28 C 12.903027 12.175744 9.859105 8.844177 8.507826 29 C 11.977700 11.100382 8.854973 7.920838 7.522780 30 C 10.613763 9.797334 7.528351 6.552862 6.197608 31 C 14.299502 13.511062 11.215547 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079888 2.879962 4.054621 4.431529 34 H 5.195539 5.483788 4.174836 2.766743 2.218538 35 H 7.454243 6.919466 6.345262 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001984 5.728583 5.882037 38 H 11.217626 11.003704 8.618420 7.404170 7.350331 39 H 13.432659 13.014007 10.621129 9.482157 9.287494 40 H 12.408051 11.373865 9.223639 8.393297 7.924356 41 H 9.942568 8.981507 6.797470 5.919168 5.502520 42 H 4.148686 2.668286 1.085139 2.174760 2.907593 43 H 3.892959 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633634 3.880058 23 C 4.785104 5.670366 6.419448 6.697108 6.157760 24 C 4.862167 5.630140 6.080288 6.236510 5.774569 25 C 6.107480 6.701690 6.966265 7.141172 6.828476 26 C 7.155328 7.721653 8.096191 8.395764 8.118480 27 C 8.360319 8.825377 9.067380 9.361546 9.174820 28 C 8.658354 9.038479 9.058573 9.245167 9.130751 29 C 7.822664 8.191397 8.070063 8.127892 8.011523 30 C 6.521214 6.990992 6.966172 7.000441 6.782493 31 C 10.017847 10.326286 10.263051 10.451477 10.406340 32 H 5.664159 6.313772 7.002070 6.630662 5.798987 33 H 5.513599 6.103213 5.986536 4.899300 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620885 6.455973 7.292205 7.671050 7.171175 38 H 7.190498 7.817465 8.373523 8.754010 8.426565 39 H 9.207492 9.664777 9.977498 10.338948 10.161616 40 H 8.326674 8.617295 8.319301 8.282113 8.232161 41 H 5.995496 6.454638 6.286900 6.171661 5.937262 42 H 4.304576 5.236329 5.258082 4.251398 2.951245 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342572 9.050859 9.478890 10.911779 33 H 5.010791 6.458562 8.787053 8.609346 9.786123 34 H 2.952529 3.073431 4.322281 4.697465 6.032259 35 H 4.929625 5.373519 6.847108 6.424910 7.131638 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207028 7.351378 43 H 3.057997 4.073609 6.035687 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643857 12.776481 11.402043 33 H 11.074175 12.194525 12.175156 11.023476 9.775733 34 H 6.937758 8.214746 8.683263 7.987245 6.667052 35 H 8.197004 9.055400 8.979412 8.023006 7.045098 36 H 6.270541 7.329576 7.304656 6.205471 4.916332 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631816 9.740139 9.747511 8.640728 7.374735 43 H 8.487258 9.693076 9.916917 8.980124 7.666299 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073575 5.610187 6.085549 0.000000 35 H 10.098238 8.024347 6.979209 4.187780 0.000000 36 H 8.618724 6.901068 4.882459 3.961572 5.184232 37 H 6.628427 9.736952 9.759678 5.032447 7.664706 38 H 4.579120 11.772927 11.295733 6.813307 8.525099 39 H 2.673591 14.052624 13.176777 8.982314 9.940499 40 H 2.673766 13.255370 11.196543 8.610463 8.216734 41 H 4.593569 10.783060 8.885524 6.287938 6.415668 42 H 11.050035 5.198643 2.576485 4.789562 6.248640 43 H 11.272332 4.796764 3.545950 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633904 2.243083 0.000000 39 H 8.333150 4.693645 2.450829 0.000000 40 H 6.514087 6.336645 4.950902 4.297927 0.000000 41 H 4.097635 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882148 10.717047 8.887253 43 H 3.194340 6.906353 8.550990 10.577605 9.394368 41 42 43 41 H 0.000000 42 H 6.536292 0.000000 43 H 7.010047 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980454592 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2242 2122. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001018 0.000000008 -0.000000494 2 9 0.000000608 0.000001920 -0.000000446 3 9 0.000001357 -0.000000113 0.000000633 4 8 -0.000000418 -0.000000005 -0.000000281 5 1 -0.000000402 0.000000059 -0.000000180 6 7 0.000000921 -0.000000067 0.000000312 7 7 0.000000085 0.000000005 0.000000081 8 7 0.000000383 -0.000000446 0.000000282 9 7 -0.000000316 -0.000000244 0.000000018 10 7 -0.000000663 -0.000000560 -0.000000114 11 6 0.000000285 -0.000000081 0.000000283 12 6 0.000000902 -0.000000498 0.000000781 13 6 0.000000256 -0.000000657 0.000000338 14 6 -0.000000027 -0.000000256 0.000000074 15 6 0.000000627 0.000000275 0.000000100 16 6 0.000000291 0.000000932 -0.000000215 17 6 0.000000779 0.000001365 -0.000000209 18 6 0.000001323 0.000001292 0.000000172 19 6 0.000001399 0.000000814 0.000000388 20 6 0.000001136 0.000000280 0.000000418 21 6 0.000000154 -0.000000233 0.000000175 22 6 -0.000000358 -0.000000114 -0.000000072 23 6 -0.000001121 0.000000107 -0.000000594 24 6 -0.000000715 -0.000000109 -0.000000299 25 6 -0.000000698 -0.000000211 -0.000000259 26 6 -0.000001127 -0.000000128 -0.000000528 27 6 -0.000001137 -0.000000140 -0.000000412 28 6 -0.000000717 -0.000000393 -0.000000130 29 6 -0.000000270 -0.000000484 0.000000131 30 6 -0.000000269 -0.000000459 0.000000023 31 6 -0.000000620 -0.000000522 -0.000000151 32 1 0.000000191 0.000000317 -0.000000066 33 1 0.000001246 -0.000000651 0.000000845 34 1 -0.000000094 0.000000936 -0.000000438 35 1 0.000001566 0.000001558 0.000000113 36 1 0.000000375 -0.000000541 0.000000410 37 1 -0.000001581 0.000000170 -0.000000818 38 1 -0.000001542 0.000000023 -0.000000735 39 1 -0.000001505 -0.000000131 -0.000000669 40 1 0.000000132 -0.000000653 0.000000312 41 1 0.000000102 -0.000000482 0.000000239 42 1 0.000000602 -0.000000861 0.000000630 43 1 -0.000000121 -0.000001022 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000199 RMS 0.000000045 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -1.73D-11 DEPred=-1.11D-11 R= 1.56D+00 Trust test= 1.56D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-5.80764108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55667 0.44333 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87104 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02767 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97483 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 0.00000 0.00000 0.00001 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00001 0.00001 -0.09140 D76 3.02310 0.00000 0.00000 0.00001 0.00001 3.02311 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24752 D78 -1.92117 0.00000 0.00000 0.00001 0.00001 -1.92116 D79 -2.68798 0.00000 0.00000 0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D86 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 D87 -0.00068 0.00000 0.00000 -0.00000 0.00000 -0.00068 D88 3.14090 0.00000 0.00000 -0.00000 0.00000 3.14091 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 -0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.140911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732488 5.276424 7.318780 2 9 0 -1.124406 7.878700 3.771800 3 9 0 3.833930 9.718397 3.960063 4 8 0 3.139084 5.677519 4.877581 5 1 0 3.376415 5.429723 3.957974 6 7 0 5.319141 7.406070 0.969652 7 7 0 4.495486 6.001713 2.519258 8 7 0 4.997226 7.113000 3.110236 9 7 0 2.016851 7.547584 8.471756 10 7 0 -0.447728 9.373974 15.437921 11 6 0 4.708864 6.227701 1.237351 12 6 0 5.478507 7.936207 2.169384 13 6 0 4.933973 7.260244 4.555029 14 6 0 3.530285 6.987450 5.059164 15 6 0 2.380739 8.044581 4.920332 16 6 0 1.044460 7.520392 4.566200 17 6 0 0.090679 8.348029 4.105471 18 6 0 0.283309 9.778586 4.194159 19 6 0 1.558797 10.217518 4.182720 20 6 0 2.589544 9.395960 4.384078 21 6 0 3.039340 7.615314 6.291260 22 6 0 2.290220 6.928040 7.363109 23 6 0 1.089596 5.482279 8.895316 24 6 0 1.333008 6.743722 9.357242 25 6 0 0.942555 7.293528 10.668599 26 6 0 0.246913 6.522308 11.606532 27 6 0 -0.112787 7.051950 12.832759 28 6 0 0.221291 8.374071 13.142933 29 6 0 0.915963 9.154768 12.215123 30 6 0 1.270537 8.614375 10.991000 31 6 0 -0.148969 8.927370 14.412669 32 1 0 4.414228 5.518384 0.477266 33 1 0 5.925161 8.892205 2.399007 34 1 0 0.837599 6.466767 4.694201 35 1 0 -0.579340 10.398788 4.431534 36 1 0 3.646346 8.420480 6.691197 37 1 0 0.579879 4.667476 9.386922 38 1 0 -0.019803 5.495995 11.383259 39 1 0 -0.651478 6.446413 13.552188 40 1 0 1.174714 10.179392 12.455803 41 1 0 1.808566 9.212731 10.266887 42 1 0 5.278493 8.256956 4.810759 43 1 0 5.595325 6.522913 5.016527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245450 0.000000 3 F 5.952157 5.291978 0.000000 4 O 2.845846 4.923951 4.201589 0.000000 5 H 3.744464 5.127333 4.313010 0.981533 0.000000 6 N 7.596768 7.042351 4.061436 4.797129 4.075560 7 N 5.585303 6.055999 4.040707 2.739820 1.910339 8 N 5.634126 6.204703 2.977172 2.938845 2.485782 9 N 2.562885 5.662748 5.326311 4.204121 5.167976 10 N 9.352203 11.781007 12.255303 11.749458 12.726758 11 C 6.837216 6.570865 4.512608 4.002273 3.132727 12 C 6.900970 6.794814 3.014525 4.231891 3.728311 13 C 4.671549 6.140024 2.758006 2.414681 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719607 3.692246 2.415687 2.485939 2.958882 16 C 3.617385 2.337399 3.602745 2.807238 3.190432 17 C 4.738739 1.344633 3.988857 4.125597 4.397082 18 C 5.668583 2.402003 3.558839 5.043933 5.341882 19 C 5.854866 3.583086 2.339856 4.857132 5.126132 20 C 5.130068 4.058372 1.353607 3.791087 4.065928 21 C 2.869506 4.873790 3.238644 2.400725 3.214755 22 C 1.743808 5.045882 4.663675 2.908990 3.875529 23 C 1.714979 6.074130 7.059235 4.514500 5.441476 24 C 2.543202 6.206788 6.650778 4.946318 5.920660 25 C 3.989234 7.223614 7.697045 6.400946 7.377664 26 C 4.705739 8.068664 9.030513 7.372726 8.335944 27 C 6.079597 9.154664 10.070316 8.703366 9.673054 28 C 6.767562 9.480213 9.959091 9.170657 10.148275 29 C 6.299400 8.779588 8.773724 8.418613 9.386709 30 C 4.984026 7.641584 7.564650 7.034947 8.002511 31 C 8.197106 10.736818 11.213661 10.596731 11.574218 32 H 7.352318 6.863054 5.486960 4.584112 3.633213 33 H 7.406521 7.253148 2.737286 4.923390 4.573321 34 H 3.017641 2.587246 4.482194 2.439953 2.839556 35 H 6.318176 2.661426 4.490231 6.026277 6.368977 36 H 3.733871 5.619295 3.029666 3.327213 4.060542 37 H 2.444696 6.689256 8.096386 5.282411 6.154276 38 H 4.431560 8.051816 9.369300 7.234318 8.165387 39 H 6.775511 9.896014 11.083034 9.497808 10.454977 40 H 7.123146 9.273135 8.914120 9.030783 9.980979 41 H 4.918500 7.250387 6.643330 6.581232 7.521416 42 H 5.267626 6.497663 2.224018 3.351869 3.512604 43 H 4.666434 6.967229 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699051 14.237252 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892128 12.323470 14 C 4.483230 2.890400 2.442540 3.774919 11.368319 15 C 4.964853 3.796132 3.315161 3.604446 10.972110 16 C 5.587586 4.290214 4.232040 4.024879 11.129093 17 C 6.169072 5.236754 5.156549 4.838935 11.391526 18 C 6.433186 5.900211 5.522794 5.126438 11.274764 19 C 5.689308 5.400394 4.755107 5.072888 11.463737 20 C 4.802986 4.316374 3.554085 4.522564 11.463548 21 C 5.793166 4.353397 3.768892 2.409281 9.945549 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247345 7.169099 2.303191 7.766230 24 C 9.310189 7.570328 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817433 10.044895 9.751997 3.743086 4.826393 27 C 13.052377 11.344931 10.983780 4.878459 3.505831 28 C 13.233060 11.694413 11.182794 5.072181 2.591208 29 C 12.202727 10.805764 10.184523 4.219928 3.506298 30 C 10.875596 9.433806 8.845834 2.835775 4.827477 31 C 14.592096 13.098994 12.550707 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345827 14.520988 34 H 5.902437 4.280980 4.497673 4.102282 11.204081 35 H 7.465458 6.981757 6.606082 5.585066 11.054778 36 H 6.046763 4.896585 4.044461 2.566630 9.704420 37 H 10.040464 8.017292 8.055454 3.346257 7.734448 38 H 11.857315 9.960627 9.809598 4.102905 5.626911 39 H 13.960281 12.182551 11.890609 5.843231 3.488282 40 H 12.521950 11.278982 10.552439 4.848529 3.489133 41 H 10.100829 8.806584 8.111355 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954232 12.123279 43 H 4.151317 2.778065 2.083236 5.078782 12.379518 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611999 1.516216 0.000000 15 C 4.720759 4.144348 2.695855 1.567882 0.000000 16 C 5.116654 5.057510 3.898220 2.589665 1.478453 17 C 5.835198 5.739923 4.984263 3.819894 2.449582 18 C 6.398206 5.872321 5.301033 4.368240 2.816614 19 C 5.875097 4.962059 4.502877 3.884361 2.437482 20 C 4.942801 3.921971 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623083 6.177083 3.871060 2.617146 2.687381 23 C 8.502893 8.397766 6.064528 4.789422 4.902340 24 C 8.808821 8.382869 6.024533 4.833312 4.740902 25 C 10.211244 9.655286 7.301251 6.185126 5.972858 26 C 11.292285 10.882483 8.499222 7.339272 7.181629 27 C 12.584959 12.072781 9.697113 8.585156 8.355208 28 C 12.903027 12.175748 9.859112 8.844178 8.507818 29 C 11.977700 11.100386 8.854980 7.920839 7.522770 30 C 10.613763 9.797338 7.528357 6.552864 6.197598 31 C 14.299502 13.511066 11.215555 10.236613 9.863225 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054622 4.431532 34 H 5.195542 5.483793 4.174836 2.766743 2.218538 35 H 7.454253 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750881 2.174989 2.208851 37 H 9.268135 9.315257 7.001984 5.728583 5.882037 38 H 11.217626 11.003706 8.618422 7.404170 7.350328 39 H 13.432659 13.014009 10.621133 9.482158 9.287488 40 H 12.408051 11.373870 9.223648 8.393299 7.924345 41 H 9.942568 8.981511 6.797478 5.919170 5.502510 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083293 3.661887 2.647709 22 C 3.118574 4.179301 4.711215 4.633630 3.880058 23 C 4.785101 5.670360 6.419441 6.697104 6.157760 24 C 4.862156 5.630123 6.080271 6.236499 5.774566 25 C 6.107465 6.701666 6.966240 7.141156 6.828469 26 C 7.155314 7.721631 8.096168 8.395749 8.118475 27 C 8.360302 8.825349 9.067350 9.361527 9.174812 28 C 8.658333 9.038444 9.058536 9.245142 9.130741 29 C 7.822641 8.191360 8.070022 8.127864 8.011511 30 C 6.521193 6.990959 6.966136 7.000417 6.782482 31 C 10.017824 10.326248 10.263010 10.451450 10.406328 32 H 5.664164 6.313781 7.002078 6.630666 5.798987 33 H 5.513605 6.103223 5.986546 4.899308 3.914157 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718675 37 H 5.620883 6.455968 7.292200 7.671048 7.171176 38 H 7.190489 7.817449 8.373507 8.754001 8.426562 39 H 9.207476 9.664751 9.977470 10.338931 10.161609 40 H 8.326648 8.617254 8.319255 8.282081 8.232147 41 H 5.995473 6.454603 6.286861 6.171634 5.937250 42 H 4.304575 5.236328 5.258080 4.251396 2.951243 43 H 4.680612 5.870451 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050859 9.478889 10.911778 33 H 5.010793 6.458564 8.787054 8.609349 9.786127 34 H 2.952528 3.073427 4.322278 4.697456 6.032245 35 H 4.929621 5.373509 6.847099 6.424888 7.131605 36 H 1.084757 2.125539 4.475280 3.907792 4.939659 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207031 7.351383 43 H 3.057996 4.073609 6.035687 6.087521 7.361252 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926228 13.247788 13.643855 12.776479 11.402041 33 H 11.074178 12.194529 12.175161 11.023481 9.775738 34 H 6.937745 8.214731 8.683244 7.987225 6.667033 35 H 8.196974 9.055362 8.979363 8.022953 7.045052 36 H 6.270543 7.329579 7.304660 6.205476 4.916336 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631820 9.740144 9.747519 8.640737 7.374743 43 H 8.487265 9.693085 9.916930 8.980138 7.666311 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461960 4.166375 0.000000 34 H 10.073554 5.610191 6.085553 0.000000 35 H 10.098185 8.024357 6.979219 4.187780 0.000000 36 H 8.618728 6.901068 4.882461 3.961571 5.184226 37 H 6.628427 9.736952 9.759679 5.032445 7.664698 38 H 4.579120 11.772927 11.295735 6.813299 8.525078 39 H 2.673591 14.052622 13.176780 8.982300 9.940463 40 H 2.673766 13.255368 11.196550 8.610441 8.216674 41 H 4.593569 10.783059 8.885529 6.287919 6.415619 42 H 11.050043 5.198643 2.576485 4.789561 6.248637 43 H 11.272347 4.796765 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633905 2.243083 0.000000 39 H 8.333152 4.693645 2.450829 0.000000 40 H 6.514093 6.336645 4.950902 4.297927 0.000000 41 H 4.097640 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476804 8.882150 10.717052 8.887263 43 H 3.194338 6.906352 8.550994 10.577614 9.394384 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010060 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201970 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3984423598 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000009 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3104 2922. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001030 0.000000144 -0.000000536 2 9 0.000000624 0.000001915 -0.000000503 3 9 0.000001399 -0.000000077 0.000000695 4 8 -0.000000460 -0.000000002 -0.000000152 5 1 -0.000000387 0.000000069 -0.000000246 6 7 0.000000867 -0.000000189 0.000000534 7 7 0.000000092 -0.000000159 0.000000065 8 7 0.000000408 -0.000000403 0.000000396 9 7 -0.000000199 -0.000000266 -0.000000015 10 7 -0.000000607 -0.000000561 -0.000000017 11 6 0.000000393 0.000000068 0.000000095 12 6 0.000000865 -0.000000394 0.000000537 13 6 0.000000250 -0.000000683 0.000000380 14 6 0.000000091 -0.000000180 0.000000128 15 6 0.000000411 0.000000264 0.000000176 16 6 0.000000368 0.000000873 -0.000000169 17 6 0.000000787 0.000001438 -0.000000190 18 6 0.000001283 0.000001228 0.000000087 19 6 0.000001455 0.000000769 0.000000386 20 6 0.000001112 0.000000267 0.000000445 21 6 0.000000096 -0.000000245 0.000000132 22 6 -0.000000337 -0.000000120 -0.000000140 23 6 -0.000001219 0.000000052 -0.000000557 24 6 -0.000000734 -0.000000128 -0.000000290 25 6 -0.000000747 -0.000000230 -0.000000258 26 6 -0.000001208 -0.000000111 -0.000000510 27 6 -0.000001172 -0.000000294 -0.000000514 28 6 -0.000000640 -0.000000402 -0.000000187 29 6 -0.000000160 -0.000000493 0.000000040 30 6 -0.000000233 -0.000000385 0.000000056 31 6 -0.000000711 -0.000000454 -0.000000083 32 1 0.000000208 0.000000297 -0.000000022 33 1 0.000001241 -0.000000656 0.000000847 34 1 -0.000000098 0.000000971 -0.000000417 35 1 0.000001544 0.000001570 0.000000053 36 1 0.000000365 -0.000000571 0.000000378 37 1 -0.000001579 0.000000174 -0.000000805 38 1 -0.000001573 0.000000051 -0.000000748 39 1 -0.000001529 -0.000000124 -0.000000655 40 1 0.000000181 -0.000000648 0.000000350 41 1 0.000000115 -0.000000498 0.000000262 42 1 0.000000610 -0.000000860 0.000000623 43 1 -0.000000143 -0.000001020 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001915 RMS 0.000000653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000055 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= 6.18D-11 DEPred=-1.14D-11 R=-5.42D+00 Trust test=-5.42D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-8.76538853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69244 0.30756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97483 -0.00000 -0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 -0.00000 0.00000 0.00000 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00001 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00000 -0.00003 -0.00003 -0.09143 D76 3.02311 -0.00000 -0.00000 -0.00003 -0.00003 3.02308 D77 1.24752 -0.00000 -0.00000 -0.00002 -0.00003 1.24749 D78 -1.92116 -0.00000 -0.00000 -0.00002 -0.00003 -1.92118 D79 -2.68797 -0.00000 -0.00000 -0.00002 -0.00003 -2.68799 D80 0.42654 -0.00000 -0.00000 -0.00002 -0.00003 0.42652 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14157 D86 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 D87 -0.00068 -0.00000 -0.00000 0.00001 0.00001 -0.00067 D88 3.14091 -0.00000 -0.00000 0.00001 0.00001 3.14091 D89 -3.14149 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.687389D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732434 5.276444 7.318763 2 9 0 -1.124398 7.878680 3.771727 3 9 0 3.833926 9.718404 3.960075 4 8 0 3.139079 5.677525 4.877589 5 1 0 3.376421 5.429724 3.957985 6 7 0 5.319160 7.406067 0.969673 7 7 0 4.495510 6.001708 2.519278 8 7 0 4.997235 7.113003 3.110255 9 7 0 2.016834 7.547590 8.471756 10 7 0 -0.447656 9.373949 15.437961 11 6 0 4.708895 6.227694 1.237371 12 6 0 5.478513 7.936211 2.169403 13 6 0 4.933968 7.260252 4.555046 14 6 0 3.530274 6.987458 5.059169 15 6 0 2.380725 8.044583 4.920320 16 6 0 1.044454 7.520387 4.566169 17 6 0 0.090678 8.348018 4.105417 18 6 0 0.283300 9.778575 4.194100 19 6 0 1.558786 10.217515 4.182682 20 6 0 2.589532 9.395962 4.384065 21 6 0 3.039314 7.615325 6.291256 22 6 0 2.290189 6.928052 7.363103 23 6 0 1.089550 5.482296 8.895304 24 6 0 1.332984 6.743732 9.357240 25 6 0 0.942550 7.293530 10.668604 26 6 0 0.246915 6.522308 11.606540 27 6 0 -0.112767 7.051943 12.832776 28 6 0 0.221324 8.374060 13.142956 29 6 0 0.915988 9.154760 12.215142 30 6 0 1.270543 8.614374 10.991010 31 6 0 -0.148916 8.927351 14.412700 32 1 0 4.414271 5.518370 0.477288 33 1 0 5.925156 8.892215 2.399025 34 1 0 0.837595 6.466762 4.694173 35 1 0 -0.579357 10.398775 4.431453 36 1 0 3.646312 8.420495 6.691196 37 1 0 0.579825 4.667496 9.386906 38 1 0 -0.019808 5.495997 11.383264 39 1 0 -0.651451 6.446404 13.552208 40 1 0 1.174749 10.179380 12.455826 41 1 0 1.808566 9.212732 10.266895 42 1 0 5.278483 8.256965 4.810777 43 1 0 5.595315 6.522925 5.016554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952148 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744465 5.127324 4.313014 0.981533 0.000000 6 N 7.596766 7.042324 4.061444 4.797126 4.075559 7 N 5.585307 6.055990 4.040720 2.739822 1.910341 8 N 5.634130 6.204692 2.977179 2.938845 2.485782 9 N 2.562885 5.662794 5.326305 4.204119 5.167975 10 N 9.352203 11.781121 12.255303 11.749454 12.726756 11 C 6.837216 6.570846 4.512620 4.002273 3.132727 12 C 6.900969 6.794791 3.014528 4.231889 3.728310 13 C 4.671557 6.140019 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379105 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958883 16 C 3.617370 2.337399 3.602747 2.807236 3.190428 17 C 4.738725 1.344633 3.988858 4.125594 4.397076 18 C 5.668571 2.402002 3.558839 5.043931 5.341878 19 C 5.854855 3.583086 2.339856 4.857131 5.126131 20 C 5.130058 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873795 3.238636 2.400724 3.214754 22 C 1.743808 5.045898 4.663667 2.908989 3.875528 23 C 1.714979 6.074147 7.059228 4.514501 5.441476 24 C 2.543202 6.206834 6.650773 4.946316 5.920659 25 C 3.989234 7.223683 7.697041 6.400943 7.377663 26 C 4.705738 8.068739 9.030511 7.372724 8.335943 27 C 6.079597 9.154753 10.070314 8.703363 9.673052 28 C 6.767562 9.480311 9.959090 9.170654 10.148273 29 C 6.299400 8.779682 8.773722 8.418610 9.386707 30 C 4.984026 7.641665 7.564646 7.034944 8.002510 31 C 8.197106 10.736926 11.213660 10.596727 11.574216 32 H 7.352317 6.863035 5.486975 4.584113 3.633214 33 H 7.406520 7.253122 2.737281 4.923387 4.573319 34 H 3.017626 2.587245 4.482196 2.439952 2.839553 35 H 6.318165 2.661425 4.490231 6.026276 6.368973 36 H 3.733875 5.619300 3.029652 3.327212 4.060541 37 H 2.444696 6.689268 8.096379 5.282412 6.154277 38 H 4.431560 8.051882 9.369298 7.234317 8.165387 39 H 6.775511 9.896106 11.083033 9.497806 10.454976 40 H 7.123146 9.273234 8.914119 9.030779 9.980977 41 H 4.918499 7.250461 6.643325 6.581229 7.521414 42 H 5.267634 6.497662 2.224014 3.351869 3.512604 43 H 4.666447 6.967224 3.798648 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630654 6.149582 0.000000 10 N 15.699048 14.237249 13.664957 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602780 13 C 3.608953 2.433214 1.453653 4.892121 12.323450 14 C 4.483227 2.890402 2.442540 3.774918 11.368315 15 C 4.964848 3.796137 3.315162 3.604458 10.972134 16 C 5.587573 4.290214 4.232035 4.024906 11.129148 17 C 6.169051 5.236749 5.156540 4.838975 11.391615 18 C 6.433165 5.900209 5.522787 5.126478 11.274858 19 C 5.689295 5.400396 4.755105 5.072914 11.463800 20 C 4.802981 4.316380 3.554086 4.522574 11.463577 21 C 5.793163 4.353399 3.768893 2.409281 9.945548 22 C 7.090777 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310186 7.570329 7.251752 1.377650 6.860313 25 C 10.641272 8.983532 8.579144 2.458612 5.385868 26 C 11.817430 10.044895 9.751991 3.743086 4.826393 27 C 13.052374 11.344930 10.983773 4.878459 3.505831 28 C 13.233056 11.694411 11.182785 5.072180 2.591208 29 C 12.202723 10.805762 10.184514 4.219928 3.506298 30 C 10.875593 9.433805 8.845827 2.835775 4.827477 31 C 14.592092 13.098991 12.550697 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345819 14.520973 34 H 5.902425 4.280979 4.497669 4.102308 11.204132 35 H 7.465436 6.981754 6.606076 5.585115 11.054900 36 H 6.046761 4.896587 4.044461 2.566623 9.704408 37 H 10.040463 8.017295 8.055455 3.346257 7.734448 38 H 11.857312 9.960627 9.809593 4.102905 5.626911 39 H 13.960278 12.182549 11.890601 5.843231 3.488283 40 H 12.521946 11.278979 10.552429 4.848529 3.489133 41 H 10.100824 8.806583 8.111348 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123257 43 H 4.151319 2.778061 2.083235 5.078769 12.379481 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611996 1.516216 0.000000 15 C 4.720760 4.144343 2.695857 1.567883 0.000000 16 C 5.116647 5.057497 3.898218 2.589665 1.478453 17 C 5.835185 5.739904 4.984260 3.819894 2.449582 18 C 6.398194 5.872303 5.301032 4.368240 2.816614 19 C 5.875092 4.962045 4.502877 3.884361 2.437483 20 C 4.942803 3.921965 3.175983 2.672387 1.468807 21 C 5.500434 4.800243 2.594266 1.467412 1.580338 22 C 6.623083 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064529 4.789423 4.902341 24 C 8.808821 8.382864 6.024528 4.833311 4.740911 25 C 10.211245 9.655280 7.301241 6.185124 5.972872 26 C 11.292286 10.882477 8.499211 7.339270 7.181644 27 C 12.584960 12.072773 9.697099 8.585154 8.355226 28 C 12.903028 12.175739 9.859096 8.844175 8.507838 29 C 11.977700 11.100377 8.854964 7.920836 7.522791 30 C 10.613763 9.797330 7.528343 6.552861 6.197616 31 C 14.299502 13.511056 11.215537 10.236610 9.863247 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079888 2.879963 4.054618 4.431523 34 H 5.195536 5.483782 4.174835 2.766743 2.218538 35 H 7.454239 6.919457 6.345262 5.377749 3.813567 36 H 5.973413 4.902867 2.750883 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217627 11.003700 8.618414 7.404169 7.350340 39 H 13.432660 13.014002 10.621119 9.482156 9.287506 40 H 12.408051 11.373860 9.223630 8.393295 7.924367 41 H 9.942568 8.981503 6.797464 5.919167 5.502527 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892958 3.180769 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742884 4.083299 3.661890 2.647707 22 C 3.118582 4.179315 4.711228 4.633637 3.880059 23 C 4.785108 5.670372 6.419453 6.697110 6.157760 24 C 4.862180 5.630160 6.080307 6.236521 5.774574 25 C 6.107500 6.701720 6.966295 7.141192 6.828485 26 C 7.155351 7.721689 8.096226 8.395786 8.118491 27 C 8.360346 8.825417 9.067421 9.361573 9.174833 28 C 8.658381 9.038520 9.058616 9.245195 9.130765 29 C 7.822689 8.191435 8.070103 8.127918 8.011535 30 C 6.521235 6.991024 6.966205 7.000462 6.782502 31 C 10.017876 10.326331 10.263099 10.451509 10.406355 32 H 5.664158 6.313769 7.002068 6.630664 5.798991 33 H 5.513590 6.103200 5.986524 4.899290 3.914145 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725545 2.718671 37 H 5.620887 6.455976 7.292208 7.671050 7.171174 38 H 7.190521 7.817499 8.373556 8.754032 8.426576 39 H 9.207520 9.664821 9.977541 10.338977 10.161630 40 H 8.326698 8.617333 8.319342 8.282140 8.232173 41 H 5.995512 6.454664 6.286928 6.171679 5.937270 42 H 4.304576 5.236328 5.258083 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050860 9.478891 10.911781 33 H 5.010788 6.458560 8.787051 8.609342 9.786118 34 H 2.952531 3.073436 4.322286 4.697479 6.032279 35 H 4.929629 5.373527 6.847115 6.424933 7.131676 36 H 1.084757 2.125538 4.475280 3.907788 4.939651 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759964 4.148527 6.475284 6.207025 7.351372 43 H 3.057997 4.073608 6.035688 6.087509 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643860 12.776484 11.402045 33 H 11.074169 12.194518 12.175148 11.023468 9.775726 34 H 6.937781 8.214772 8.683289 7.987268 6.667071 35 H 8.197048 9.055453 8.979468 8.023057 7.045141 36 H 6.270536 7.329571 7.304650 6.205465 4.916327 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631808 9.740129 9.747501 8.640719 7.374727 43 H 8.487244 9.693058 9.916899 8.980107 7.666286 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461945 4.166375 0.000000 34 H 10.073603 5.610185 6.085540 0.000000 35 H 10.098300 8.024344 6.979196 4.187780 0.000000 36 H 8.618717 6.901068 4.882457 3.961573 5.184237 37 H 6.628427 9.736953 9.759677 5.032449 7.664709 38 H 4.579120 11.772930 11.295727 6.813330 8.525140 39 H 2.673591 14.052627 13.176769 8.982342 9.940554 40 H 2.673766 13.255372 11.196535 8.610486 8.216787 41 H 4.593569 10.783062 8.885517 6.287954 6.415705 42 H 11.050023 5.198644 2.576485 4.789562 6.248642 43 H 11.272312 4.796763 3.545954 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243083 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297927 0.000000 41 H 4.097630 4.789922 4.289913 4.949499 2.475389 42 H 2.495336 7.476806 8.882141 10.717036 8.887243 43 H 3.194341 6.906355 8.550976 10.577587 9.394351 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010036 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201956 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974973245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000034 0.000020 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2405 1960. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3104 2922. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000985 -0.000000092 -0.000000448 2 9 0.000000662 0.000001932 -0.000000388 3 9 0.000001293 -0.000000149 0.000000613 4 8 -0.000000407 0.000000008 -0.000000371 5 1 -0.000000415 0.000000053 -0.000000137 6 7 0.000000949 0.000000012 0.000000154 7 7 0.000000056 0.000000129 0.000000111 8 7 0.000000348 -0.000000517 0.000000196 9 7 -0.000000423 -0.000000215 0.000000025 10 7 -0.000000719 -0.000000558 -0.000000188 11 6 0.000000222 -0.000000134 0.000000416 12 6 0.000000961 -0.000000586 0.000000934 13 6 0.000000265 -0.000000635 0.000000310 14 6 -0.000000098 -0.000000374 0.000000066 15 6 0.000000834 0.000000383 0.000000047 16 6 0.000000237 0.000000939 -0.000000244 17 6 0.000000637 0.000001333 -0.000000229 18 6 0.000001409 0.000001309 0.000000181 19 6 0.000001482 0.000000780 0.000000424 20 6 0.000001064 0.000000352 0.000000323 21 6 0.000000178 -0.000000200 0.000000185 22 6 -0.000000318 -0.000000132 -0.000000010 23 6 -0.000001025 0.000000129 -0.000000596 24 6 -0.000000733 -0.000000113 -0.000000350 25 6 -0.000000673 -0.000000200 -0.000000259 26 6 -0.000001133 -0.000000114 -0.000000536 27 6 -0.000001157 0.000000034 -0.000000355 28 6 -0.000000776 -0.000000381 -0.000000064 29 6 -0.000000319 -0.000000529 0.000000257 30 6 -0.000000244 -0.000000508 0.000000044 31 6 -0.000000524 -0.000000597 -0.000000265 32 1 0.000000166 0.000000345 -0.000000089 33 1 0.000001256 -0.000000650 0.000000837 34 1 -0.000000100 0.000000883 -0.000000437 35 1 0.000001549 0.000001568 0.000000162 36 1 0.000000373 -0.000000520 0.000000438 37 1 -0.000001572 0.000000167 -0.000000828 38 1 -0.000001561 0.000000012 -0.000000747 39 1 -0.000001530 -0.000000115 -0.000000706 40 1 0.000000135 -0.000000678 0.000000301 41 1 0.000000143 -0.000000486 0.000000235 42 1 0.000000589 -0.000000858 0.000000634 43 1 -0.000000098 -0.000001027 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001932 RMS 0.000000658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000104 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.23D-11 DEPred=-2.69D-11 R= 1.20D+00 Trust test= 1.20D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.74275944D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42710 0.57290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00000 0.00001 -3.02767 D22 1.18539 0.00000 0.00000 0.00000 0.00001 1.18540 D23 2.25189 0.00000 0.00001 0.00001 0.00001 2.25191 D24 0.09526 0.00000 0.00001 0.00001 0.00001 0.09528 D25 -1.97485 0.00000 0.00001 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00001 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00001 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00001 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 0.00000 0.00001 0.00000 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00001 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 0.00000 0.00001 0.00000 0.00001 1.19205 D58 -2.07981 0.00000 0.00001 0.00000 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00002 0.00001 0.00003 -0.09140 D76 3.02308 0.00000 0.00002 0.00001 0.00003 3.02311 D77 1.24749 0.00000 0.00002 0.00001 0.00003 1.24751 D78 -1.92118 0.00000 0.00002 0.00001 0.00003 -1.92116 D79 -2.68799 0.00000 0.00001 0.00001 0.00002 -2.68797 D80 0.42652 0.00000 0.00001 0.00001 0.00003 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00001 -0.00001 3.14002 D84 -0.00092 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 -0.00001 -0.00005 -0.00006 3.14155 D86 0.00001 -0.00000 -0.00001 -0.00005 -0.00006 -0.00005 D87 -0.00067 0.00000 -0.00001 -0.00005 -0.00006 -0.00072 D88 3.14091 0.00000 -0.00001 -0.00005 -0.00006 3.14086 D89 -3.14149 0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00011 D92 -3.14129 -0.00000 -0.00000 -0.00001 -0.00001 -3.14130 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14151 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00001 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-5.166393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732497 5.276424 7.318784 2 9 0 -1.124409 7.878672 3.771795 3 9 0 3.833916 9.718401 3.960058 4 8 0 3.139093 5.677521 4.877585 5 1 0 3.376425 5.429724 3.957978 6 7 0 5.319142 7.406075 0.969653 7 7 0 4.495492 6.001718 2.519261 8 7 0 4.997227 7.113009 3.110236 9 7 0 2.016849 7.547587 8.471756 10 7 0 -0.447717 9.373972 15.437926 11 6 0 4.708870 6.227705 1.237354 12 6 0 5.478505 7.936216 2.169383 13 6 0 4.933973 7.260255 4.555029 14 6 0 3.530286 6.987454 5.059165 15 6 0 2.380734 8.044578 4.920330 16 6 0 1.044458 7.520380 4.566199 17 6 0 0.090673 8.348010 4.105466 18 6 0 0.283294 9.778568 4.194150 19 6 0 1.558779 10.217508 4.182711 20 6 0 2.589530 9.395958 4.384073 21 6 0 3.039338 7.615318 6.291259 22 6 0 2.290222 6.928043 7.363110 23 6 0 1.089603 5.482279 8.895320 24 6 0 1.333009 6.743725 9.357243 25 6 0 0.942556 7.293530 10.668600 26 6 0 0.246870 6.522325 11.606513 27 6 0 -0.112827 7.051966 12.832741 28 6 0 0.221296 8.374071 13.142936 29 6 0 0.916009 9.154754 12.215144 30 6 0 1.270580 8.614362 10.991020 31 6 0 -0.148961 8.927369 14.412673 32 1 0 4.414237 5.518384 0.477270 33 1 0 5.925155 8.892216 2.399004 34 1 0 0.837604 6.466754 4.694203 35 1 0 -0.579360 10.398765 4.431522 36 1 0 3.646339 8.420488 6.691195 37 1 0 0.579894 4.667473 9.386929 38 1 0 -0.019883 5.496026 11.383223 39 1 0 -0.651552 6.446442 13.552156 40 1 0 1.174795 10.179365 12.455839 41 1 0 1.808641 9.212707 10.266921 42 1 0 5.278486 8.256970 4.810758 43 1 0 5.595329 6.522930 5.016529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245449 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845846 4.923950 4.201589 0.000000 5 H 3.744465 5.127330 4.313010 0.981533 0.000000 6 N 7.596769 7.042350 4.061437 4.797129 4.075561 7 N 5.585303 6.055995 4.040707 2.739820 1.910338 8 N 5.634126 6.204702 2.977173 2.938845 2.485782 9 N 2.562885 5.662751 5.326310 4.204122 5.167976 10 N 9.352203 11.781021 12.255304 11.749458 12.726758 11 C 6.837216 6.570862 4.512608 4.002273 3.132727 12 C 6.900971 6.794815 3.014527 4.231892 3.728312 13 C 4.671550 6.140023 2.758006 2.414681 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958882 16 C 3.617383 2.337399 3.602746 2.807238 3.190430 17 C 4.738739 1.344633 3.988857 4.125596 4.397080 18 C 5.668583 2.402002 3.558839 5.043933 5.341880 19 C 5.854865 3.583086 2.339857 4.857132 5.126131 20 C 5.130068 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873791 3.238643 2.400726 3.214755 22 C 1.743808 5.045884 4.663674 2.908990 3.875529 23 C 1.714979 6.074130 7.059234 4.514501 5.441476 24 C 2.543202 6.206790 6.650778 4.946318 5.920660 25 C 3.989234 7.223617 7.697044 6.400946 7.377665 26 C 4.705739 8.068636 9.030508 7.372728 8.335945 27 C 6.079597 9.154643 10.070311 8.703367 9.673054 28 C 6.767562 9.480223 9.959091 9.170657 10.148275 29 C 6.299400 8.779626 8.773729 8.418612 9.386708 30 C 4.984026 7.641624 7.564655 7.034945 8.002511 31 C 8.197106 10.736831 11.213661 10.596731 11.574217 32 H 7.352318 6.863050 5.486960 4.584113 3.633213 33 H 7.406522 7.253150 2.737289 4.923390 4.573322 34 H 3.017639 2.587246 4.482194 2.439953 2.839555 35 H 6.318176 2.661426 4.490231 6.026277 6.368976 36 H 3.733872 5.619296 3.029665 3.327213 4.060541 37 H 2.444696 6.689258 8.096385 5.282412 6.154277 38 H 4.431561 8.051759 9.369290 7.234321 8.165389 39 H 6.775511 9.895976 11.083027 9.497810 10.454978 40 H 7.123146 9.273196 8.914130 9.030781 9.980978 41 H 4.918499 7.250455 6.643342 6.581230 7.521414 42 H 5.267627 6.497662 2.224018 3.351869 3.512604 43 H 4.666436 6.967228 3.798650 2.601368 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630654 6.149585 0.000000 10 N 15.699051 14.237251 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200971 14.602790 13 C 3.608953 2.433214 1.453653 4.892128 12.323467 14 C 4.483231 2.890399 2.442540 3.774919 11.368318 15 C 4.964854 3.796131 3.315162 3.604446 10.972112 16 C 5.587587 4.290212 4.232040 4.024880 11.129099 17 C 6.169072 5.236751 5.156547 4.838938 11.391537 18 C 6.433185 5.900208 5.522793 5.126441 11.274776 19 C 5.689308 5.400392 4.755107 5.072890 11.463745 20 C 4.802986 4.316373 3.554085 4.522564 11.463552 21 C 5.793167 4.353396 3.768892 2.409281 9.945548 22 C 7.090781 5.402237 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570328 7.251756 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817434 10.044897 9.752000 3.743086 4.826393 27 C 13.052377 11.344933 10.983783 4.878459 3.505831 28 C 13.233060 11.694412 11.182793 5.072180 2.591208 29 C 12.202727 10.805761 10.184518 4.219928 3.506298 30 C 10.875597 9.433804 8.845830 2.835775 4.827477 31 C 14.592096 13.098993 12.550706 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345828 14.520987 34 H 5.902439 4.280979 4.497673 4.102283 11.204086 35 H 7.465458 6.981754 6.606081 5.585070 11.054794 36 H 6.046763 4.896584 4.044461 2.566630 9.704418 37 H 10.040465 8.017292 8.055454 3.346257 7.734448 38 H 11.857315 9.960630 9.809605 4.102905 5.626910 39 H 13.960281 12.182553 11.890614 5.843231 3.488282 40 H 12.521950 11.278978 10.552432 4.848529 3.489132 41 H 10.100828 8.806580 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123275 43 H 4.151317 2.778066 2.083236 5.078782 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.612000 1.516216 0.000000 15 C 4.720759 4.144350 2.695856 1.567882 0.000000 16 C 5.116653 5.057511 3.898220 2.589665 1.478453 17 C 5.835196 5.739924 4.984263 3.819894 2.449582 18 C 6.398203 5.872322 5.301033 4.368240 2.816614 19 C 5.875095 4.962059 4.502877 3.884361 2.437482 20 C 4.942800 3.921973 3.175982 2.672388 1.468807 21 C 5.500434 4.800247 2.594264 1.467412 1.580338 22 C 6.623083 6.177084 3.871060 2.617146 2.687381 23 C 8.502894 8.397767 6.064528 4.789423 4.902340 24 C 8.808821 8.382869 6.024534 4.833312 4.740901 25 C 10.211244 9.655287 7.301251 6.185126 5.972858 26 C 11.292285 10.882486 8.499229 7.339273 7.181620 27 C 12.584959 12.072783 9.697118 8.585157 8.355201 28 C 12.903027 12.175747 9.859110 8.844178 8.507819 29 C 11.977700 11.100384 8.854972 7.920838 7.522780 30 C 10.613764 9.797335 7.528348 6.552862 6.197610 31 C 14.299502 13.511066 11.215553 10.236612 9.863227 32 H 1.080588 3.137168 4.464567 4.892167 5.500688 33 H 3.150937 1.079889 2.879962 4.054623 4.431534 34 H 5.195542 5.483794 4.174836 2.766743 2.218538 35 H 7.454250 6.919476 6.345261 5.377747 3.813566 36 H 5.973413 4.902870 2.750881 2.174989 2.208852 37 H 9.268136 9.315258 7.001984 5.728583 5.882037 38 H 11.217626 11.003711 8.618436 7.404173 7.350311 39 H 13.432659 13.014013 10.621143 9.482160 9.287476 40 H 12.408051 11.373866 9.223634 8.393297 7.924362 41 H 9.942568 8.981506 6.797461 5.919167 5.502531 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892960 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083295 3.661888 2.647709 22 C 3.118574 4.179303 4.711217 4.633631 3.880058 23 C 4.785100 5.670360 6.419442 6.697104 6.157760 24 C 4.862156 5.630124 6.080272 6.236500 5.774566 25 C 6.107466 6.701668 6.966243 7.141158 6.828470 26 C 7.155297 7.721608 8.096145 8.395732 8.118464 27 C 8.360290 8.825332 9.067333 9.361515 9.174804 28 C 8.658337 9.038452 9.058545 9.245148 9.130743 29 C 7.822662 8.191392 8.070057 8.127890 8.011525 30 C 6.521215 6.990993 6.966172 7.000443 6.782497 31 C 10.017830 10.326258 10.263021 10.451457 10.406331 32 H 5.664162 6.313778 7.002075 6.630663 5.798986 33 H 5.513608 6.103225 5.986549 4.899311 3.914160 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403372 3.725544 2.718675 37 H 5.620884 6.455969 7.292202 7.671049 7.171176 38 H 7.190456 7.817403 8.373461 8.753968 8.426542 39 H 9.207454 9.664720 9.977438 10.338907 10.161594 40 H 8.326681 8.617304 8.319311 8.282123 8.232170 41 H 5.995513 6.454661 6.286926 6.171683 5.937278 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419854 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050859 9.478889 10.911778 33 H 5.010794 6.458565 8.787056 8.609350 9.786128 34 H 2.952528 3.073427 4.322277 4.697455 6.032246 35 H 4.929622 5.373511 6.847099 6.424890 7.131609 36 H 1.084757 2.125539 4.475280 3.907793 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307007 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039108 2.673876 2.143523 42 H 2.759961 4.148527 6.475284 6.207031 7.351382 43 H 3.057996 4.073609 6.035688 6.087521 7.361251 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926227 13.247787 13.643856 12.776481 11.402043 33 H 11.074182 12.194532 12.175161 11.023478 9.775735 34 H 6.937729 8.214718 8.683247 7.987243 6.667053 35 H 8.196947 9.055341 8.979375 8.022996 7.045096 36 H 6.270547 7.329582 7.304659 6.205470 4.916331 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631827 9.740150 9.747517 8.640727 7.374732 43 H 8.487278 9.693095 9.916927 8.980122 7.666294 31 32 33 34 35 31 C 0.000000 32 H 15.054547 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073559 5.610190 6.085555 0.000000 35 H 10.098199 8.024353 6.979222 4.187780 0.000000 36 H 8.618727 6.901068 4.882462 3.961571 5.184229 37 H 6.628427 9.736953 9.759680 5.032445 7.664700 38 H 4.579120 11.772924 11.295742 6.813266 8.525023 39 H 2.673591 14.052620 13.176785 8.982278 9.940424 40 H 2.673766 13.255371 11.196544 8.610469 8.216743 41 H 4.593569 10.783062 8.885523 6.287953 6.415697 42 H 11.050040 5.198643 2.576484 4.789561 6.248637 43 H 11.272342 4.796766 3.545947 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633912 2.243084 0.000000 39 H 8.333157 4.693645 2.450829 0.000000 40 H 6.514085 6.336645 4.950902 4.297927 0.000000 41 H 4.097629 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476804 8.882164 10.717061 8.887247 43 H 3.194338 6.906352 8.551019 10.577631 9.394359 41 42 43 41 H 0.000000 42 H 6.536282 0.000000 43 H 7.010030 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983168694 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000067 -0.000044 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3307 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001006 0.000000146 -0.000000545 2 9 0.000000525 0.000001894 -0.000000502 3 9 0.000001356 -0.000000096 0.000000668 4 8 -0.000000462 -0.000000024 -0.000000189 5 1 -0.000000392 0.000000080 -0.000000220 6 7 0.000000860 -0.000000170 0.000000529 7 7 0.000000033 -0.000000196 0.000000054 8 7 0.000000450 -0.000000383 0.000000409 9 7 -0.000000182 -0.000000249 -0.000000033 10 7 -0.000000639 -0.000000549 -0.000000038 11 6 0.000000395 0.000000088 0.000000100 12 6 0.000000883 -0.000000412 0.000000506 13 6 0.000000226 -0.000000683 0.000000412 14 6 0.000000091 -0.000000126 0.000000113 15 6 0.000000352 0.000000189 0.000000085 16 6 0.000000403 0.000000897 -0.000000156 17 6 0.000000901 0.000001331 -0.000000138 18 6 0.000001242 0.000001279 0.000000112 19 6 0.000001536 0.000000832 0.000000384 20 6 0.000001162 0.000000240 0.000000460 21 6 0.000000082 -0.000000261 0.000000195 22 6 -0.000000357 -0.000000144 -0.000000155 23 6 -0.000001208 0.000000038 -0.000000596 24 6 -0.000000726 -0.000000101 -0.000000272 25 6 -0.000000725 -0.000000212 -0.000000239 26 6 -0.000001188 -0.000000125 -0.000000496 27 6 -0.000001145 -0.000000201 -0.000000458 28 6 -0.000000679 -0.000000390 -0.000000144 29 6 -0.000000234 -0.000000503 0.000000095 30 6 -0.000000248 -0.000000396 0.000000050 31 6 -0.000000652 -0.000000515 -0.000000174 32 1 0.000000202 0.000000311 -0.000000016 33 1 0.000001238 -0.000000674 0.000000853 34 1 -0.000000091 0.000001018 -0.000000440 35 1 0.000001523 0.000001593 0.000000080 36 1 0.000000359 -0.000000546 0.000000376 37 1 -0.000001578 0.000000163 -0.000000797 38 1 -0.000001541 0.000000023 -0.000000742 39 1 -0.000001499 -0.000000132 -0.000000660 40 1 0.000000148 -0.000000651 0.000000323 41 1 0.000000100 -0.000000486 0.000000239 42 1 0.000000608 -0.000000862 0.000000628 43 1 -0.000000123 -0.000001036 0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001894 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 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -4.09D-12 DEPred=-5.17D-11 R= 7.92D-02 Trust test= 7.92D-02 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.12149007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40824 0.59176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05062 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96286 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54022 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55363 A2 1.86980 -0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00001 -0.00000 2.08076 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05355 -0.00000 -0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00001 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00785 D4 3.13999 0.00000 -0.00000 -0.00001 -0.00001 3.13998 D5 -0.81323 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00001 -0.00000 0.01006 D20 -0.87104 -0.00000 -0.00001 0.00001 0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00001 0.00000 -3.02767 D22 1.18540 -0.00000 -0.00001 0.00001 0.00000 1.18541 D23 2.25191 -0.00000 -0.00001 0.00001 0.00001 2.25191 D24 0.09528 -0.00000 -0.00001 0.00002 0.00001 0.09528 D25 -1.97483 -0.00000 -0.00001 0.00002 0.00001 -1.97482 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00001 0.00001 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35013 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92361 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56370 D41 2.45041 -0.00000 -0.00000 0.00001 0.00001 2.45042 D42 -0.07508 -0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00001 -0.00001 0.10045 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36163 0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00002 -0.00001 -2.85306 D48 0.30299 0.00000 0.00000 -0.00002 -0.00001 0.30297 D49 -0.25772 0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00001 2.89830 D51 2.32127 0.00000 0.00000 -0.00002 -0.00001 2.32126 D52 -0.80588 -0.00000 0.00000 -0.00002 -0.00001 -0.80589 D53 0.03128 0.00000 -0.00000 0.00002 0.00002 0.03130 D54 3.04262 0.00000 -0.00000 0.00002 0.00001 3.04263 D55 -2.52024 -0.00000 -0.00000 0.00001 0.00001 -2.52023 D56 0.49110 -0.00000 -0.00000 0.00001 0.00001 0.49110 D57 1.19205 -0.00000 -0.00001 0.00002 0.00002 1.19207 D58 -2.07980 -0.00000 -0.00000 0.00002 0.00002 -2.07978 D59 -0.21470 0.00000 -0.00000 0.00001 0.00001 -0.21469 D60 -2.56660 -0.00000 -0.00000 0.00001 0.00001 -2.56659 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13318 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20396 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48089 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00001 -0.00000 2.76663 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00002 0.00004 0.00003 -0.09137 D76 3.02311 -0.00000 -0.00002 0.00004 0.00003 3.02314 D77 1.24751 0.00000 -0.00001 0.00004 0.00002 1.24754 D78 -1.92116 -0.00000 -0.00002 0.00004 0.00002 -1.92114 D79 -2.68797 0.00000 -0.00001 0.00003 0.00002 -2.68795 D80 0.42654 -0.00000 -0.00001 0.00004 0.00002 0.42657 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00001 -0.00001 -3.13559 D83 3.14002 -0.00000 0.00000 0.00001 0.00001 3.14003 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 3.14155 0.00000 0.00003 0.00005 0.00008 -3.14155 D86 -0.00005 0.00000 0.00003 0.00005 0.00008 0.00003 D87 -0.00072 0.00000 0.00003 0.00005 0.00009 -0.00064 D88 3.14086 0.00000 0.00003 0.00006 0.00009 3.14095 D89 -3.14149 -0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00028 -0.00000 0.00000 0.00001 0.00001 0.00030 D91 0.00011 -0.00000 0.00000 0.00000 0.00001 0.00012 D92 -3.14130 0.00000 0.00000 0.00001 0.00001 -3.14129 D93 -3.14145 0.00000 -0.00000 -0.00001 -0.00001 -3.14146 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00001 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14151 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00001 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14152 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-9.631646D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732523 5.276407 7.318788 2 9 0 -1.124411 7.878744 3.771875 3 9 0 3.833946 9.718388 3.960054 4 8 0 3.139081 5.677512 4.877570 5 1 0 3.376403 5.429720 3.957959 6 7 0 5.319125 7.406066 0.969633 7 7 0 4.495461 6.001712 2.519238 8 7 0 4.997219 7.112990 3.110217 9 7 0 2.016869 7.547573 8.471756 10 7 0 -0.447800 9.373999 15.437879 11 6 0 4.708835 6.227703 1.237330 12 6 0 5.478505 7.936195 2.169367 13 6 0 4.933979 7.260226 4.555012 14 6 0 3.530293 6.987439 5.059158 15 6 0 2.380757 8.044580 4.920343 16 6 0 1.044467 7.520407 4.566228 17 6 0 0.090685 8.348058 4.105527 18 6 0 0.283331 9.778612 4.194229 19 6 0 1.558823 10.217531 4.182768 20 6 0 2.589565 9.395962 4.384096 21 6 0 3.039368 7.615299 6.291263 22 6 0 2.290247 6.928026 7.363113 23 6 0 1.089623 5.482266 8.895321 24 6 0 1.333026 6.743712 9.357243 25 6 0 0.942559 7.293523 10.668593 26 6 0 0.246952 6.522291 11.606541 27 6 0 -0.112767 7.051941 12.832760 28 6 0 0.221257 8.374081 13.142910 29 6 0 0.915896 9.154790 12.215084 30 6 0 1.270489 8.614389 10.990969 31 6 0 -0.149024 8.927388 14.412635 32 1 0 4.414185 5.518394 0.477244 33 1 0 5.925171 8.892187 2.398992 34 1 0 0.837599 6.466782 4.694220 35 1 0 -0.579307 10.398820 4.431631 36 1 0 3.646383 8.420457 6.691201 37 1 0 0.579905 4.667463 9.386926 38 1 0 -0.019720 5.495963 11.383289 39 1 0 -0.651431 6.446395 13.552201 40 1 0 1.174606 10.179428 12.455745 41 1 0 1.808491 9.212755 10.266845 42 1 0 5.278506 8.256935 4.810744 43 1 0 5.595331 6.522890 5.016500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245458 0.000000 3 F 5.952165 5.291976 0.000000 4 O 2.845845 4.923956 4.201589 0.000000 5 H 3.744465 5.127346 4.313007 0.981533 0.000000 6 N 7.596771 7.042381 4.061429 4.797130 4.075562 7 N 5.585300 6.056015 4.040698 2.739818 1.910337 8 N 5.634123 6.204718 2.977168 2.938845 2.485781 9 N 2.562886 5.662702 5.326317 4.204124 5.167978 10 N 9.352204 11.780885 12.255301 11.749462 12.726760 11 C 6.837216 6.570891 4.512598 4.002272 3.132726 12 C 6.900970 6.794838 3.014523 4.231893 3.728312 13 C 4.671544 6.140030 2.758008 2.414682 2.476544 14 C 3.356417 4.910987 2.959446 1.379105 1.913847 15 C 3.719614 3.692247 2.415688 2.485939 2.958882 16 C 3.617395 2.337399 3.602744 2.807241 3.190437 17 C 4.738747 1.344633 3.988856 4.125601 4.397092 18 C 5.668587 2.402003 3.558839 5.043935 5.341890 19 C 5.854870 3.583086 2.339857 4.857133 5.126137 20 C 5.130075 4.058372 1.353607 3.791088 4.065929 21 C 2.869506 4.873784 3.238653 2.400727 3.214756 22 C 1.743808 5.045864 4.663683 2.908991 3.875530 23 C 1.714979 6.074106 7.059242 4.514501 5.441476 24 C 2.543203 6.206741 6.650785 4.946320 5.920661 25 C 3.989235 7.223542 7.697050 6.400948 7.377666 26 C 4.705739 8.068618 9.030522 7.372728 8.335945 27 C 6.079597 9.154598 10.070322 8.703368 9.673055 28 C 6.767563 9.480110 9.959092 9.170661 10.148277 29 C 6.299401 8.779461 8.773721 8.418618 9.386712 30 C 4.984027 7.641469 7.564648 7.034951 8.002514 31 C 8.197106 10.736704 11.213660 10.596735 11.574220 32 H 7.352319 6.863082 5.486948 4.584112 3.633213 33 H 7.406521 7.253171 2.737288 4.923391 4.573322 34 H 3.017654 2.587246 4.482191 2.439955 2.839560 35 H 6.318177 2.661428 4.490231 6.026277 6.368985 36 H 3.733869 5.619287 3.029681 3.327215 4.060543 37 H 2.444695 6.689231 8.096392 5.282412 6.154276 38 H 4.431561 8.051808 9.369313 7.234318 8.165388 39 H 6.775511 9.895965 11.083043 9.497810 10.454978 40 H 7.123147 9.272983 8.914112 9.030788 9.980982 41 H 4.918501 7.250251 6.643323 6.581238 7.521419 42 H 5.267621 6.497663 2.224022 3.351870 3.512604 43 H 4.666426 6.967235 3.798653 2.601371 2.690571 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197972 6.630654 6.149588 0.000000 10 N 15.699055 14.237255 13.664978 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431968 12 C 1.321287 2.197956 1.339590 7.200975 14.602800 13 C 3.608953 2.433214 1.453653 4.892135 12.323489 14 C 4.483233 2.890398 2.442540 3.774921 11.368322 15 C 4.964857 3.796128 3.315160 3.604436 10.972085 16 C 5.587599 4.290218 4.232045 4.024854 11.129036 17 C 6.169097 5.236765 5.156560 4.838896 11.391432 18 C 6.433212 5.900222 5.522804 5.126395 11.274658 19 C 5.689327 5.400399 4.755114 5.072859 11.463665 20 C 4.802992 4.316372 3.554085 4.522553 11.463515 21 C 5.793170 4.353395 3.768892 2.409281 9.945549 22 C 7.090783 5.402236 5.044703 1.299100 8.870261 23 C 9.187285 7.247344 7.169099 2.303191 7.766230 24 C 9.310192 7.570328 7.251758 1.377650 6.860313 25 C 10.641278 8.983533 8.579154 2.458612 5.385868 26 C 11.817436 10.044895 9.751999 3.743086 4.826393 27 C 13.052380 11.344932 10.983784 4.878459 3.505831 28 C 13.233063 11.694416 11.182803 5.072181 2.591208 29 C 12.202730 10.805768 10.184534 4.219929 3.506298 30 C 10.875600 9.433810 8.845845 2.835775 4.827476 31 C 14.592099 13.098997 12.550717 6.472174 1.157520 32 H 2.150504 2.099986 3.132925 8.589349 16.196456 33 H 2.149166 3.226976 2.128962 7.345833 14.521001 34 H 5.902446 4.280980 4.497675 4.102263 11.204034 35 H 7.465488 6.981768 6.606092 5.585011 11.054639 36 H 6.046767 4.896584 4.044461 2.566635 9.704430 37 H 10.040466 8.017290 8.055454 3.346257 7.734448 38 H 11.857318 9.960625 9.809596 4.102905 5.626910 39 H 13.960284 12.182550 11.890611 5.843231 3.488282 40 H 12.521954 11.278988 10.552454 4.848529 3.489132 41 H 10.100832 8.806590 8.111369 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954238 12.123300 43 H 4.151315 2.778067 2.083236 5.078794 12.379556 11 12 13 14 15 11 C 0.000000 12 C 2.092851 0.000000 13 C 3.481925 2.538649 0.000000 14 C 4.070937 3.612002 1.516216 0.000000 15 C 4.720759 4.144352 2.695852 1.567880 0.000000 16 C 5.116663 5.057520 3.898221 2.589665 1.478454 17 C 5.835218 5.739943 4.984267 3.819895 2.449583 18 C 6.398226 5.872342 5.301034 4.368240 2.816613 19 C 5.875109 4.962074 4.502877 3.884360 2.437481 20 C 4.942803 3.921978 3.175981 2.672388 1.468807 21 C 5.500435 4.800249 2.594263 1.467413 1.580339 22 C 6.623084 6.177086 3.871061 2.617146 2.687380 23 C 8.502893 8.397768 6.064528 4.789422 4.902339 24 C 8.808821 8.382873 6.024539 4.833313 4.740894 25 C 10.211244 9.655292 7.301261 6.185128 5.972844 26 C 11.292286 10.882487 8.499226 7.339272 7.181625 27 C 12.584959 12.072786 9.697121 8.585158 8.355198 28 C 12.903027 12.175756 9.859129 8.844181 8.507797 29 C 11.977700 11.100396 8.855003 7.920844 7.522741 30 C 10.613763 9.797347 7.528378 6.552867 6.197571 31 C 14.299502 13.511075 11.215574 10.236616 9.863202 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879961 4.054625 4.431537 34 H 5.195547 5.483799 4.174837 2.766742 2.218538 35 H 7.454276 6.919497 6.345260 5.377744 3.813564 36 H 5.973414 4.902872 2.750881 2.174990 2.208852 37 H 9.268135 9.315259 7.001984 5.728582 5.882036 38 H 11.217627 11.003707 8.618418 7.404170 7.350334 39 H 13.432659 13.014013 10.621137 9.482159 9.287483 40 H 12.408051 11.373882 9.223676 8.393304 7.924308 41 H 9.942568 8.981522 6.797506 5.919175 5.502473 42 H 4.148686 2.668285 1.085139 2.174759 2.907586 43 H 3.892959 3.180762 1.092713 2.117075 3.557846 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345462 1.333394 0.000000 21 C 2.639011 3.742874 4.083285 3.661882 2.647710 22 C 3.118565 4.179286 4.711197 4.633619 3.880057 23 C 4.785092 5.670341 6.419421 6.697092 6.157759 24 C 4.862133 5.630084 6.080229 6.236473 5.774556 25 C 6.107431 6.701609 6.966178 7.141115 6.828453 26 C 7.155297 7.721596 8.096130 8.395726 8.118468 27 C 8.360275 8.825299 9.067295 9.361492 9.174800 28 C 8.658285 9.038363 9.058446 9.245082 9.130714 29 C 7.822578 8.191258 8.069907 8.127784 8.011473 30 C 6.521134 6.990864 6.966030 7.000343 6.782447 31 C 10.017771 10.326159 10.262911 10.451382 10.406298 32 H 5.664173 6.313802 7.002100 6.630679 5.798988 33 H 5.513616 6.103242 5.986567 4.899325 3.914165 34 H 1.081343 2.107995 3.394912 3.853553 3.427193 35 H 3.307570 2.181939 1.088651 2.160185 3.324115 36 H 3.477868 4.397037 4.403359 3.725536 2.718677 37 H 5.620875 6.455950 7.292181 7.671036 7.171174 38 H 7.190493 7.817446 8.373501 8.754000 8.426569 39 H 9.207458 9.664715 9.977429 10.338906 10.161602 40 H 8.326572 8.617130 8.319114 8.281981 8.232098 41 H 5.995399 6.454486 6.286730 6.171540 5.937203 42 H 4.304573 5.236327 5.258077 4.251392 2.951239 43 H 4.680614 5.870455 6.284362 5.535240 4.205841 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424743 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447319 6.306968 5.211398 4.269123 2.794661 29 C 6.478489 5.512616 4.953629 3.762254 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331663 7.342573 9.050858 9.478888 10.911776 33 H 5.010796 6.458568 8.787057 8.609354 9.786135 34 H 2.952528 3.073422 4.322272 4.697437 6.032217 35 H 4.929608 5.373485 6.847070 6.424833 7.131524 36 H 1.084757 2.125540 4.475280 3.907796 4.939665 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228582 6.869516 5.064322 4.650177 3.402004 40 H 6.932022 6.144198 5.894674 4.629250 3.402382 41 H 4.457821 3.726088 4.039109 2.673876 2.143523 42 H 2.759959 4.148527 6.475283 6.207036 7.351393 43 H 3.057994 4.073611 6.035690 6.087532 7.361271 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398506 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926228 13.247786 13.643852 12.776475 11.402037 33 H 11.074183 12.194536 12.175173 11.023496 9.775751 34 H 6.937732 8.214709 8.683204 7.987172 6.666983 35 H 8.196921 9.055287 8.979245 8.022804 7.044917 36 H 6.270545 7.329584 7.304669 6.205489 4.916350 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403035 2.154147 1.083851 2.145718 41 H 3.387002 3.865782 3.390344 2.143764 1.082518 42 H 8.631824 9.740153 9.747537 8.640762 7.374765 43 H 8.487273 9.693100 9.916961 8.980179 7.666349 31 32 33 34 35 31 C 0.000000 32 H 15.054543 0.000000 33 H 13.461972 4.166375 0.000000 34 H 10.073510 5.610196 6.085560 0.000000 35 H 10.098054 8.024382 6.979241 4.187780 0.000000 36 H 8.618738 6.901069 4.882464 3.961571 5.184210 37 H 6.628427 9.736952 9.759681 5.032439 7.664670 38 H 4.579120 11.772928 11.295736 6.813305 8.525063 39 H 2.673591 14.052622 13.176785 8.982286 9.940406 40 H 2.673766 13.255361 11.196567 8.610376 8.216492 41 H 4.593569 10.783053 8.885546 6.287857 6.415454 42 H 11.050063 5.198643 2.576484 4.789559 6.248630 43 H 11.272381 4.796766 3.545943 4.768964 7.313759 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333154 4.693645 2.450829 0.000000 40 H 6.514110 6.336645 4.950902 4.297926 0.000000 41 H 4.097659 4.789923 4.289913 4.949499 2.475389 42 H 2.495332 7.476804 8.882146 10.717056 8.887295 43 H 3.194336 6.906355 8.550987 10.577622 9.394437 41 42 43 41 H 0.000000 42 H 6.536331 0.000000 43 H 7.010110 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201983 0.0637641 0.0616371 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3994706518 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000036 0.000032 -0.000019 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1935. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1935. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1904 10. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000913 0.000000292 -0.000000556 2 9 0.000000721 0.000002007 -0.000000493 3 9 0.000001425 -0.000000104 0.000000654 4 8 -0.000000553 -0.000000021 0.000000109 5 1 -0.000000387 0.000000123 -0.000000383 6 7 0.000000778 -0.000000383 0.000000882 7 7 0.000000108 -0.000000251 0.000000047 8 7 0.000000499 -0.000000433 0.000000584 9 7 -0.000000270 -0.000000194 -0.000000087 10 7 -0.000000713 -0.000000378 0.000000428 11 6 0.000000414 0.000000249 -0.000000268 12 6 0.000000858 -0.000000210 0.000000292 13 6 0.000000339 -0.000000714 0.000000360 14 6 0.000000387 -0.000000013 0.000000104 15 6 0.000000097 0.000000121 0.000000322 16 6 0.000000513 0.000000739 -0.000000215 17 6 0.000000616 0.000001508 -0.000000193 18 6 0.000001235 0.000001241 0.000000095 19 6 0.000001468 0.000000636 0.000000410 20 6 0.000001186 0.000000406 0.000000486 21 6 0.000000032 -0.000000255 -0.000000032 22 6 -0.000000413 -0.000000148 -0.000000176 23 6 -0.000001372 -0.000000073 -0.000000442 24 6 -0.000000662 -0.000000184 -0.000000326 25 6 -0.000000770 -0.000000324 -0.000000279 26 6 -0.000001288 -0.000000158 -0.000000337 27 6 -0.000001157 -0.000000436 -0.000000653 28 6 -0.000000593 -0.000000288 -0.000000143 29 6 -0.000000176 -0.000000602 -0.000000061 30 6 -0.000000179 -0.000000106 0.000000147 31 6 -0.000000629 -0.000000645 -0.000000581 32 1 0.000000193 0.000000261 0.000000023 33 1 0.000001288 -0.000000692 0.000000832 34 1 -0.000000109 0.000001013 -0.000000374 35 1 0.000001525 0.000001549 0.000000030 36 1 0.000000416 -0.000000628 0.000000353 37 1 -0.000001539 0.000000190 -0.000000775 38 1 -0.000001554 0.000000073 -0.000000752 39 1 -0.000001541 -0.000000130 -0.000000652 40 1 0.000000205 -0.000000620 0.000000353 41 1 0.000000116 -0.000000535 0.000000293 42 1 0.000000628 -0.000000883 0.000000624 43 1 -0.000000225 -0.000000997 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002007 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 0.000000538 RMS 0.000000080 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 Trust test= 0.00D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-8.50018476D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57134 0.42866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05062 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96286 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54022 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55363 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08076 0.00000 0.00000 0.00000 0.00001 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00785 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 0.00000 0.00000 0.00000 0.00001 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00001 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00001 -3.12955 D19 0.01006 0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87104 -0.00000 -0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02767 -0.00000 -0.00000 -0.00001 -0.00001 -3.02768 D22 1.18541 -0.00000 -0.00000 -0.00001 -0.00001 1.18540 D23 2.25191 -0.00000 -0.00000 -0.00001 -0.00001 2.25190 D24 0.09528 -0.00000 -0.00000 -0.00001 -0.00002 0.09527 D25 -1.97482 -0.00000 -0.00000 -0.00001 -0.00002 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35013 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00001 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92361 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56370 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45042 -0.00000 -0.00000 -0.00001 -0.00001 2.45041 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10045 0.00000 0.00000 0.00001 0.00001 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85306 0.00000 0.00001 0.00001 0.00002 -2.85304 D48 0.30297 0.00000 0.00001 0.00001 0.00002 0.30299 D49 -0.25773 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89830 -0.00000 0.00000 0.00000 0.00001 2.89831 D51 2.32126 0.00000 0.00001 0.00001 0.00002 2.32128 D52 -0.80589 0.00000 0.00001 0.00001 0.00002 -0.80588 D53 0.03130 0.00000 -0.00001 -0.00001 -0.00002 0.03128 D54 3.04263 -0.00000 -0.00001 -0.00001 -0.00002 3.04261 D55 -2.52023 0.00000 -0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00001 -0.00001 0.49109 D57 1.19207 -0.00000 -0.00001 -0.00002 -0.00002 1.19205 D58 -2.07978 -0.00000 -0.00001 -0.00001 -0.00002 -2.07981 D59 -0.21469 -0.00000 -0.00000 -0.00000 -0.00001 -0.21470 D60 -2.56659 -0.00000 -0.00000 -0.00001 -0.00001 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13318 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20396 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48089 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76663 -0.00000 0.00000 0.00000 0.00001 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09137 -0.00000 -0.00001 -0.00003 -0.00004 -0.09141 D76 3.02314 -0.00000 -0.00001 -0.00003 -0.00004 3.02310 D77 1.24754 -0.00000 -0.00001 -0.00002 -0.00003 1.24750 D78 -1.92114 -0.00000 -0.00001 -0.00002 -0.00003 -1.92117 D79 -2.68795 -0.00000 -0.00001 -0.00002 -0.00003 -2.68798 D80 0.42657 -0.00000 -0.00001 -0.00002 -0.00003 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13559 0.00000 0.00000 0.00000 0.00001 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00001 3.14002 D84 -0.00092 0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14155 -0.00000 -0.00003 0.00001 -0.00003 -3.14158 D86 0.00003 -0.00000 -0.00003 0.00000 -0.00003 0.00000 D87 -0.00064 -0.00000 -0.00004 0.00000 -0.00003 -0.00067 D88 3.14095 -0.00000 -0.00004 0.00000 -0.00004 3.14091 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00001 -3.14149 D90 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14146 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14152 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.390898D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732464 5.276433 7.318772 2 9 0 -1.124401 7.878691 3.771765 3 9 0 3.833930 9.718400 3.960070 4 8 0 3.139081 5.677522 4.877585 5 1 0 3.376417 5.429724 3.957979 6 7 0 5.319148 7.406069 0.969662 7 7 0 4.495496 6.001711 2.519268 8 7 0 4.997230 7.113001 3.110245 9 7 0 2.016843 7.547587 8.471756 10 7 0 -0.447696 9.373962 15.437939 11 6 0 4.708876 6.227698 1.237360 12 6 0 5.478509 7.936209 2.169393 13 6 0 4.933971 7.260247 4.555037 14 6 0 3.530280 6.987454 5.059167 15 6 0 2.380733 8.044582 4.920327 16 6 0 1.044458 7.520390 4.566186 17 6 0 0.090680 8.348024 4.105445 18 6 0 0.283306 9.778581 4.194129 19 6 0 1.558793 10.217517 4.182701 20 6 0 2.589539 9.395961 4.384073 21 6 0 3.039328 7.615319 6.291258 22 6 0 2.290206 6.928046 7.363107 23 6 0 1.089575 5.482287 8.895311 24 6 0 1.332997 6.743727 9.357241 25 6 0 0.942553 7.293529 10.668602 26 6 0 0.246915 6.522307 11.606536 27 6 0 -0.112777 7.051946 12.832767 28 6 0 0.221305 8.374065 13.142944 29 6 0 0.915973 9.154765 12.215132 30 6 0 1.270539 8.614375 10.991005 31 6 0 -0.148946 8.927361 14.412683 32 1 0 4.414245 5.518378 0.477276 33 1 0 5.925159 8.892209 2.399015 34 1 0 0.837597 6.466766 4.694189 35 1 0 -0.579347 10.398783 4.431492 36 1 0 3.646330 8.420486 6.691197 37 1 0 0.579855 4.667485 9.386915 38 1 0 -0.019803 5.495995 11.383263 39 1 0 -0.651464 6.446408 13.552198 40 1 0 1.174728 10.179387 12.455813 41 1 0 1.808565 9.212732 10.266891 42 1 0 5.278489 8.256959 4.810768 43 1 0 5.595320 6.522917 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245445 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845846 4.923948 4.201588 0.000000 5 H 3.744464 5.127327 4.313011 0.981533 0.000000 6 N 7.596766 7.042335 4.061440 4.797127 4.075559 7 N 5.585304 6.055993 4.040713 2.739821 1.910339 8 N 5.634127 6.204697 2.977176 2.938845 2.485782 9 N 2.562885 5.662770 5.326307 4.204120 5.167975 10 N 9.352203 11.781061 12.255302 11.749456 12.726757 11 C 6.837215 6.570853 4.512614 4.002273 3.132727 12 C 6.900969 6.794802 3.014527 4.231890 3.728310 13 C 4.671552 6.140022 2.758005 2.414681 2.476543 14 C 3.356420 4.910985 2.959440 1.379105 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958882 16 C 3.617378 2.337399 3.602746 2.807237 3.190429 17 C 4.738734 1.344633 3.988858 4.125595 4.397078 18 C 5.668579 2.402002 3.558839 5.043932 5.341878 19 C 5.854862 3.583086 2.339857 4.857131 5.126131 20 C 5.130064 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873793 3.238639 2.400725 3.214754 22 C 1.743808 5.045890 4.663670 2.908989 3.875528 23 C 1.714979 6.074140 7.059231 4.514500 5.441475 24 C 2.543202 6.206811 6.650775 4.946317 5.920659 25 C 3.989234 7.223647 7.697042 6.400944 7.377664 26 C 4.705738 8.068701 9.030511 7.372725 8.335943 27 C 6.079597 9.154707 10.070314 8.703364 9.673053 28 C 6.767562 9.480260 9.959089 9.170655 10.148274 29 C 6.299400 8.779632 8.773722 8.418611 9.386708 30 C 4.984026 7.641623 7.564647 7.034945 8.002511 31 C 8.197105 10.736870 11.213659 10.596729 11.574216 32 H 7.352317 6.863041 5.486967 4.584113 3.633213 33 H 7.406520 7.253135 2.737284 4.923388 4.573320 34 H 3.017634 2.587245 4.482195 2.439953 2.839555 35 H 6.318174 2.661425 4.490231 6.026277 6.368974 36 H 3.733873 5.619298 3.029658 3.327213 4.060541 37 H 2.444696 6.689264 8.096382 5.282412 6.154276 38 H 4.431560 8.051850 9.369298 7.234317 8.165387 39 H 6.775511 9.896059 11.083033 9.497807 10.454976 40 H 7.123146 9.273181 8.914119 9.030781 9.980978 41 H 4.918500 7.250422 6.643327 6.581231 7.521415 42 H 5.267629 6.497663 2.224016 3.351869 3.512604 43 H 4.666440 6.967226 3.798649 2.601367 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630654 6.149584 0.000000 10 N 15.699049 14.237250 13.664963 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892125 12.323461 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964850 3.796134 3.315162 3.604451 10.972120 16 C 5.587579 4.290213 4.232038 4.024891 11.129118 17 C 6.169060 5.236750 5.156544 4.838954 11.391568 18 C 6.433173 5.900208 5.522789 5.126459 11.274810 19 C 5.689299 5.400394 4.755105 5.072901 11.463768 20 C 4.802982 4.316377 3.554085 4.522568 11.463562 21 C 5.793164 4.353398 3.768893 2.409281 9.945548 22 C 7.090778 5.402238 5.044703 1.299100 8.870261 23 C 9.187281 7.247346 7.169100 2.303191 7.766230 24 C 9.310187 7.570328 7.251754 1.377650 6.860313 25 C 10.641273 8.983532 8.579147 2.458612 5.385868 26 C 11.817431 10.044895 9.751994 3.743086 4.826393 27 C 13.052375 11.344931 10.983777 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202724 10.805763 10.184519 4.219928 3.506298 30 C 10.875594 9.433806 8.845831 2.835775 4.827477 31 C 14.592094 13.098992 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520981 34 H 5.902432 4.280980 4.497672 4.102293 11.204103 35 H 7.465444 6.981753 6.606078 5.585092 11.054839 36 H 6.046762 4.896586 4.044461 2.566627 9.704415 37 H 10.040463 8.017293 8.055455 3.346257 7.734447 38 H 11.857313 9.960627 9.809595 4.102905 5.626911 39 H 13.960279 12.182550 11.890605 5.843231 3.488282 40 H 12.521948 11.278981 10.552435 4.848529 3.489132 41 H 10.100826 8.806584 8.111353 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123269 43 H 4.151319 2.778063 2.083235 5.078777 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611997 1.516216 0.000000 15 C 4.720759 4.144346 2.695857 1.567883 0.000000 16 C 5.116649 5.057503 3.898219 2.589665 1.478453 17 C 5.835189 5.739912 4.984262 3.819894 2.449582 18 C 6.398197 5.872310 5.301033 4.368240 2.816614 19 C 5.875092 4.962051 4.502877 3.884361 2.437483 20 C 4.942801 3.921968 3.175983 2.672388 1.468807 21 C 5.500433 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808820 8.382866 6.024531 4.833312 4.740906 25 C 10.211244 9.655283 7.301247 6.185125 5.972864 26 C 11.292285 10.882480 8.499217 7.339271 7.181636 27 C 12.584959 12.072777 9.697106 8.585155 8.355216 28 C 12.903027 12.175744 9.859105 8.844177 8.507827 29 C 11.977700 11.100382 8.854974 7.920838 7.522779 30 C 10.613763 9.797334 7.528352 6.552862 6.197606 31 C 14.299502 13.511062 11.215547 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079888 2.879963 4.054620 4.431528 34 H 5.195539 5.483788 4.174836 2.766743 2.218538 35 H 7.454243 6.919464 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001985 5.728584 5.882037 38 H 11.217626 11.003703 8.618418 7.404170 7.350334 39 H 13.432659 13.014006 10.621127 9.482157 9.287496 40 H 12.408051 11.373866 9.223641 8.393297 7.924354 41 H 9.942568 8.981507 6.797473 5.919169 5.502517 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892959 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118577 4.179308 4.711223 4.633634 3.880058 23 C 4.785104 5.670367 6.419449 6.697109 6.157760 24 C 4.862167 5.630142 6.080290 6.236511 5.774570 25 C 6.107481 6.701693 6.966268 7.141174 6.828477 26 C 7.155332 7.721660 8.096198 8.395769 8.118483 27 C 8.360323 8.825382 9.067386 9.361551 9.174822 28 C 8.658355 9.038481 9.058576 9.245168 9.130752 29 C 7.822663 8.191396 8.070062 8.127890 8.011522 30 C 6.521212 6.990990 6.966170 7.000439 6.782491 31 C 10.017848 10.326288 10.263053 10.451479 10.406340 32 H 5.664160 6.313772 7.002070 6.630662 5.798988 33 H 5.513598 6.103211 5.986534 4.899298 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403374 3.725544 2.718673 37 H 5.620885 6.455973 7.292206 7.671051 7.171175 38 H 7.190505 7.817475 8.373533 8.754018 8.426569 39 H 9.207497 9.664785 9.977506 10.338955 10.161619 40 H 8.326671 8.617291 8.319297 8.282110 8.232159 41 H 5.995491 6.454631 6.286894 6.171656 5.937259 42 H 4.304576 5.236329 5.258083 4.251399 2.951245 43 H 4.680611 5.870449 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342572 9.050859 9.478890 10.911779 33 H 5.010791 6.458562 8.787053 8.609346 9.786123 34 H 2.952529 3.073430 4.322281 4.697466 6.032260 35 H 4.929626 5.373520 6.847110 6.424913 7.131643 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148528 6.475284 6.207028 7.351378 43 H 3.057997 4.073609 6.035687 6.087516 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643857 12.776481 11.402042 33 H 11.074174 12.194524 12.175156 11.023476 9.775733 34 H 6.937761 8.214749 8.683263 7.987243 6.667049 35 H 8.197014 9.055409 8.979417 8.023005 7.045097 36 H 6.270540 7.329576 7.304655 6.205471 4.916333 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390344 2.143764 1.082517 42 H 8.631815 9.740138 9.747511 8.640729 7.374736 43 H 8.487255 9.693073 9.916917 8.980125 7.666301 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073575 5.610188 6.085548 0.000000 35 H 10.098243 8.024346 6.979207 4.187780 0.000000 36 H 8.618723 6.901068 4.882459 3.961572 5.184234 37 H 6.628426 9.736952 9.759678 5.032446 7.664708 38 H 4.579120 11.772927 11.295731 6.813313 8.525112 39 H 2.673591 14.052624 13.176775 8.982318 9.940511 40 H 2.673766 13.255369 11.196544 8.610460 8.216730 41 H 4.593569 10.783060 8.885525 6.287934 6.415662 42 H 11.050034 5.198644 2.576485 4.789563 6.248641 43 H 11.272331 4.796764 3.545951 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243083 0.000000 39 H 8.333149 4.693644 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097636 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882145 10.717045 8.887255 43 H 3.194340 6.906352 8.550985 10.577601 9.394371 41 42 43 41 H 0.000000 42 H 6.536295 0.000000 43 H 7.010051 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980180632 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000013 0.000002 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1734. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2227 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1734. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 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 -0.000001040 0.000000038 -0.000000468 2 9 0.000000599 0.000001878 -0.000000470 3 9 0.000001236 -0.000000134 0.000000725 4 8 -0.000000378 0.000000007 -0.000000349 5 1 -0.000000418 0.000000034 -0.000000134 6 7 0.000000910 -0.000000059 0.000000312 7 7 0.000000048 -0.000000058 0.000000078 8 7 0.000000377 -0.000000419 0.000000243 9 7 -0.000000256 -0.000000262 -0.000000063 10 7 -0.000000589 -0.000000678 -0.000000375 11 6 0.000000363 -0.000000017 0.000000341 12 6 0.000000910 -0.000000543 0.000000697 13 6 0.000000153 -0.000000665 0.000000421 14 6 -0.000000146 -0.000000265 0.000000129 15 6 0.000000770 0.000000439 0.000000030 16 6 0.000000227 0.000001002 -0.000000207 17 6 0.000000800 0.000001321 -0.000000182 18 6 0.000001418 0.000001283 0.000000089 19 6 0.000001547 0.000000718 0.000000441 20 6 0.000001063 0.000000305 0.000000317 21 6 0.000000156 -0.000000218 0.000000194 22 6 -0.000000262 -0.000000133 -0.000000058 23 6 -0.000001075 0.000000100 -0.000000627 24 6 -0.000000788 -0.000000125 -0.000000250 25 6 -0.000000699 -0.000000164 -0.000000245 26 6 -0.000001135 -0.000000098 -0.000000588 27 6 -0.000001157 -0.000000082 -0.000000369 28 6 -0.000000717 -0.000000454 -0.000000161 29 6 -0.000000240 -0.000000465 0.000000179 30 6 -0.000000271 -0.000000556 0.000000001 31 6 -0.000000691 -0.000000384 0.000000160 32 1 0.000000191 0.000000334 -0.000000051 33 1 0.000001229 -0.000000647 0.000000861 34 1 -0.000000103 0.000000886 -0.000000443 35 1 0.000001524 0.000001591 0.000000136 36 1 0.000000341 -0.000000545 0.000000418 37 1 -0.000001603 0.000000159 -0.000000820 38 1 -0.000001556 0.000000007 -0.000000741 39 1 -0.000001505 -0.000000124 -0.000000670 40 1 0.000000130 -0.000000660 0.000000318 41 1 0.000000113 -0.000000468 0.000000223 42 1 0.000000599 -0.000000838 0.000000616 43 1 -0.000000073 -0.000001042 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 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 0.000000321 RMS 0.000000043 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -4.05D-11 DEPred=-3.39D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.97564243D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52491 0.47509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 -0.00000 0.00000 3.12651 D14 0.00524 -0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01007 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00001 -0.00001 0.00000 2.25190 D24 0.09527 0.00000 0.00001 -0.00001 0.00000 0.09527 D25 -1.97484 0.00000 0.00001 -0.00001 0.00000 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 0.00001 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00001 0.00001 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00001 0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 0.00001 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00001 0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 0.00001 -0.00001 0.00000 0.03128 D54 3.04261 0.00000 0.00001 -0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 0.00001 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19205 0.00000 0.00001 -0.00001 0.00000 1.19205 D58 -2.07981 0.00000 0.00001 -0.00001 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00002 -0.00001 0.00001 -0.09140 D76 3.02310 0.00000 0.00002 -0.00001 0.00001 3.02311 D77 1.24750 0.00000 0.00002 -0.00001 0.00001 1.24751 D78 -1.92117 0.00000 0.00002 -0.00001 0.00001 -1.92116 D79 -2.68798 0.00000 0.00001 -0.00001 0.00001 -2.68797 D80 0.42653 0.00000 0.00002 -0.00001 0.00001 0.42654 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D86 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 D87 -0.00067 0.00000 0.00002 0.00001 0.00002 -0.00065 D88 3.14091 0.00000 0.00002 0.00000 0.00002 3.14093 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.130080D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732470 5.276429 7.318774 2 9 0 -1.124402 7.878709 3.771782 3 9 0 3.833937 9.718398 3.960070 4 8 0 3.139078 5.677520 4.877581 5 1 0 3.376412 5.429723 3.957975 6 7 0 5.319145 7.406066 0.969657 7 7 0 4.495489 6.001709 2.519262 8 7 0 4.997228 7.112997 3.110240 9 7 0 2.016847 7.547584 8.471756 10 7 0 -0.447715 9.373968 15.437928 11 6 0 4.708869 6.227698 1.237355 12 6 0 5.478509 7.936204 2.169389 13 6 0 4.933972 7.260240 4.555033 14 6 0 3.530282 6.987450 5.059165 15 6 0 2.380738 8.044583 4.920330 16 6 0 1.044459 7.520397 4.566192 17 6 0 0.090683 8.348036 4.105458 18 6 0 0.283315 9.778592 4.194148 19 6 0 1.558804 10.217523 4.182715 20 6 0 2.589547 9.395963 4.384078 21 6 0 3.039335 7.615314 6.291259 22 6 0 2.290211 6.928042 7.363107 23 6 0 1.089580 5.482283 8.895311 24 6 0 1.333001 6.743724 9.357241 25 6 0 0.942554 7.293527 10.668600 26 6 0 0.246935 6.522299 11.606543 27 6 0 -0.112762 7.051939 12.832772 28 6 0 0.221297 8.374068 13.142938 29 6 0 0.915945 9.154773 12.215117 30 6 0 1.270516 8.614382 10.990992 31 6 0 -0.148960 8.927365 14.412675 32 1 0 4.414233 5.518380 0.477270 33 1 0 5.925163 8.892202 2.399013 34 1 0 0.837596 6.466772 4.694192 35 1 0 -0.579335 10.398796 4.431518 36 1 0 3.646341 8.420479 6.691198 37 1 0 0.579858 4.667482 9.386915 38 1 0 -0.019763 5.495979 11.383279 39 1 0 -0.651434 6.446396 13.552210 40 1 0 1.174682 10.179402 12.455790 41 1 0 1.808527 9.212744 10.266872 42 1 0 5.278494 8.256951 4.810765 43 1 0 5.595320 6.522908 5.016533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245448 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845846 4.923950 4.201589 0.000000 5 H 3.744464 5.127331 4.313011 0.981533 0.000000 6 N 7.596767 7.042342 4.061439 4.797128 4.075559 7 N 5.585303 6.055998 4.040712 2.739821 1.910339 8 N 5.634126 6.204700 2.977175 2.938845 2.485782 9 N 2.562885 5.662759 5.326309 4.204121 5.167976 10 N 9.352203 11.781030 12.255301 11.749457 12.726757 11 C 6.837215 6.570860 4.512612 4.002273 3.132727 12 C 6.900969 6.794807 3.014526 4.231890 3.728310 13 C 4.671551 6.140023 2.758006 2.414681 2.476543 14 C 3.356419 4.910985 2.959441 1.379105 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958883 16 C 3.617382 2.337399 3.602746 2.807238 3.190431 17 C 4.738737 1.344633 3.988857 4.125596 4.397081 18 C 5.668581 2.402002 3.558839 5.043933 5.341881 19 C 5.854864 3.583086 2.339857 4.857132 5.126132 20 C 5.130066 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045886 4.663672 2.908989 3.875528 23 C 1.714979 6.074136 7.059233 4.514500 5.441475 24 C 2.543202 6.206801 6.650776 4.946317 5.920659 25 C 3.989234 7.223631 7.697043 6.400945 7.377664 26 C 4.705738 8.068699 9.030515 7.372725 8.335943 27 C 6.079597 9.154699 10.070317 8.703364 9.673053 28 C 6.767562 9.480234 9.959089 9.170656 10.148274 29 C 6.299400 8.779594 8.773720 8.418613 9.386708 30 C 4.984026 7.641586 7.564645 7.034946 8.002511 31 C 8.197106 10.736841 11.213659 10.596730 11.574217 32 H 7.352317 6.863049 5.486965 4.584112 3.633213 33 H 7.406520 7.253139 2.737284 4.923388 4.573320 34 H 3.017639 2.587246 4.482194 2.439953 2.839556 35 H 6.318174 2.661426 4.490231 6.026277 6.368977 36 H 3.733872 5.619296 3.029661 3.327213 4.060541 37 H 2.444696 6.689260 8.096384 5.282411 6.154276 38 H 4.431560 8.051864 9.369304 7.234316 8.165387 39 H 6.775511 9.896059 11.083037 9.497807 10.454976 40 H 7.123146 9.273131 8.914114 9.030783 9.980978 41 H 4.918500 7.250373 6.643322 6.581233 7.521416 42 H 5.267628 6.497663 2.224017 3.351869 3.512604 43 H 4.666437 6.967228 3.798650 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602788 13 C 3.608953 2.433214 1.453653 4.892127 12.323466 14 C 4.483229 2.890401 2.442540 3.774919 11.368318 15 C 4.964851 3.796134 3.315162 3.604449 10.972114 16 C 5.587582 4.290215 4.232039 4.024885 11.129104 17 C 6.169066 5.236754 5.156546 4.838945 11.391544 18 C 6.433179 5.900212 5.522792 5.126448 11.274783 19 C 5.689305 5.400396 4.755107 5.072894 11.463749 20 C 4.802984 4.316377 3.554085 4.522566 11.463553 21 C 5.793165 4.353397 3.768893 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169099 2.303191 7.766230 24 C 9.310188 7.570328 7.251755 1.377650 6.860313 25 C 10.641274 8.983532 8.579148 2.458612 5.385868 26 C 11.817432 10.044894 9.751993 3.743086 4.826393 27 C 13.052375 11.344930 10.983777 4.878459 3.505831 28 C 13.233058 11.694413 11.182792 5.072181 2.591208 29 C 12.202725 10.805765 10.184523 4.219928 3.506298 30 C 10.875595 9.433807 8.845835 2.835775 4.827476 31 C 14.592095 13.098993 12.550705 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589350 16.196462 33 H 2.149166 3.226977 2.128962 7.345825 14.520984 34 H 5.902433 4.280980 4.497672 4.102289 11.204092 35 H 7.465452 6.981757 6.606081 5.585078 11.054803 36 H 6.046762 4.896586 4.044461 2.566628 9.704417 37 H 10.040463 8.017293 8.055454 3.346257 7.734448 38 H 11.857313 9.960625 9.809593 4.102905 5.626911 39 H 13.960280 12.182549 11.890604 5.843231 3.488282 40 H 12.521949 11.278983 10.552440 4.848529 3.489132 41 H 10.100827 8.806586 8.111358 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123275 43 H 4.151318 2.778063 2.083235 5.078779 12.379511 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611998 1.516216 0.000000 15 C 4.720759 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057505 3.898220 2.589665 1.478453 17 C 5.835195 5.739917 4.984263 3.819894 2.449582 18 C 6.398203 5.872315 5.301033 4.368240 2.816614 19 C 5.875096 4.962054 4.502877 3.884361 2.437482 20 C 4.942802 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502893 8.397765 6.064528 4.789423 4.902341 24 C 8.808820 8.382867 6.024532 4.833312 4.740904 25 C 10.211244 9.655284 7.301249 6.185126 5.972861 26 C 11.292285 10.882480 8.499216 7.339271 7.181638 27 C 12.584959 12.072778 9.697107 8.585155 8.355216 28 C 12.903027 12.175745 9.859109 8.844177 8.507822 29 C 11.977700 11.100385 8.854981 7.920839 7.522770 30 C 10.613763 9.797337 7.528358 6.552864 6.197597 31 C 14.299502 13.511064 11.215552 10.236612 9.863229 32 H 1.080588 3.137168 4.464567 4.892167 5.500689 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195540 5.483789 4.174836 2.766743 2.218538 35 H 7.454250 6.919470 6.345262 5.377748 3.813566 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001984 5.728583 5.882037 38 H 11.217626 11.003702 8.618414 7.404169 7.350340 39 H 13.432659 13.014005 10.621125 9.482157 9.287498 40 H 12.408051 11.373869 9.223650 8.393299 7.924341 41 H 9.942568 8.981511 6.797483 5.919171 5.502503 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118576 4.179305 4.711218 4.633631 3.880058 23 C 4.785103 5.670364 6.419445 6.697106 6.157760 24 C 4.862163 5.630133 6.080280 6.236505 5.774568 25 C 6.107474 6.701679 6.966253 7.141164 6.828473 26 C 7.155333 7.721658 8.096196 8.395768 8.118484 27 C 8.360320 8.825376 9.067378 9.361546 9.174822 28 C 8.658343 9.038461 9.058553 9.245153 9.130745 29 C 7.822643 8.191364 8.070026 8.127865 8.011510 30 C 6.521193 6.990960 6.966136 7.000415 6.782479 31 C 10.017835 10.326265 10.263028 10.451461 10.406332 32 H 5.664162 6.313778 7.002077 6.630667 5.798989 33 H 5.513600 6.103215 5.986539 4.899302 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403371 3.725542 2.718673 37 H 5.620884 6.455970 7.292202 7.671048 7.171175 38 H 7.190515 7.817487 8.373544 8.754026 8.426576 39 H 9.207499 9.664786 9.977506 10.338955 10.161621 40 H 8.326645 8.617250 8.319250 8.282075 8.232141 41 H 5.995463 6.454589 6.286846 6.171621 5.937240 42 H 4.304576 5.236329 5.258081 4.251398 2.951244 43 H 4.680611 5.870450 6.284362 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478889 10.911779 33 H 5.010791 6.458563 8.787053 8.609347 9.786125 34 H 2.952529 3.073430 4.322281 4.697462 6.032254 35 H 4.929623 5.373513 6.847103 6.424899 7.131622 36 H 1.084757 2.125539 4.475280 3.907791 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207029 7.351380 43 H 3.057996 4.073609 6.035687 6.087518 7.361247 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247789 13.643856 12.776479 11.402041 33 H 11.074174 12.194525 12.175158 11.023480 9.775737 34 H 6.937763 8.214748 8.683254 7.987227 6.667033 35 H 8.197008 9.055397 8.979386 8.022959 7.045054 36 H 6.270539 7.329576 7.304658 6.205475 4.916337 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631814 9.740138 9.747516 8.640737 7.374744 43 H 8.487253 9.693073 9.916924 8.980138 7.666313 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461956 4.166375 0.000000 34 H 10.073565 5.610189 6.085548 0.000000 35 H 10.098209 8.024354 6.979211 4.187780 0.000000 36 H 8.618726 6.901068 4.882460 3.961572 5.184229 37 H 6.628427 9.736952 9.759678 5.032446 7.664701 38 H 4.579120 11.772929 11.295730 6.813324 8.525123 39 H 2.673591 14.052624 13.176775 8.982322 9.940508 40 H 2.673766 13.255367 11.196549 8.610438 8.216669 41 H 4.593569 10.783058 8.885530 6.287911 6.415603 42 H 11.050039 5.198644 2.576485 4.789562 6.248639 43 H 11.272340 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633900 2.243083 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514094 6.336645 4.950902 4.297927 0.000000 41 H 4.097643 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882141 10.717043 8.887266 43 H 3.194339 6.906352 8.550976 10.577598 9.394389 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010070 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201967 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3982490156 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000009 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2834 551. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3269 1784. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001035 0.000000055 -0.000000513 2 9 0.000000583 0.000001890 -0.000000490 3 9 0.000001370 -0.000000095 0.000000666 4 8 -0.000000425 -0.000000003 -0.000000261 5 1 -0.000000396 0.000000052 -0.000000194 6 7 0.000000902 -0.000000099 0.000000391 7 7 0.000000074 -0.000000094 0.000000089 8 7 0.000000378 -0.000000413 0.000000327 9 7 -0.000000256 -0.000000286 -0.000000006 10 7 -0.000000559 -0.000000669 -0.000000289 11 6 0.000000360 0.000000005 0.000000223 12 6 0.000000890 -0.000000477 0.000000650 13 6 0.000000233 -0.000000666 0.000000372 14 6 -0.000000013 -0.000000242 0.000000126 15 6 0.000000526 0.000000307 0.000000108 16 6 0.000000312 0.000000921 -0.000000167 17 6 0.000000836 0.000001369 -0.000000177 18 6 0.000001337 0.000001250 0.000000093 19 6 0.000001449 0.000000822 0.000000359 20 6 0.000001109 0.000000253 0.000000460 21 6 0.000000120 -0.000000228 0.000000160 22 6 -0.000000319 -0.000000113 -0.000000075 23 6 -0.000001126 0.000000102 -0.000000576 24 6 -0.000000753 -0.000000089 -0.000000289 25 6 -0.000000724 -0.000000203 -0.000000239 26 6 -0.000001175 -0.000000073 -0.000000615 27 6 -0.000001233 -0.000000309 -0.000000501 28 6 -0.000000653 -0.000000466 -0.000000261 29 6 -0.000000086 -0.000000419 0.000000029 30 6 -0.000000226 -0.000000534 0.000000016 31 6 -0.000000797 -0.000000282 0.000000334 32 1 0.000000207 0.000000313 -0.000000042 33 1 0.000001227 -0.000000654 0.000000850 34 1 -0.000000093 0.000000961 -0.000000428 35 1 0.000001534 0.000001582 0.000000081 36 1 0.000000363 -0.000000544 0.000000404 37 1 -0.000001588 0.000000165 -0.000000818 38 1 -0.000001615 0.000000059 -0.000000757 39 1 -0.000001571 -0.000000104 -0.000000657 40 1 0.000000197 -0.000000658 0.000000376 41 1 0.000000147 -0.000000500 0.000000274 42 1 0.000000599 -0.000000853 0.000000624 43 1 -0.000000110 -0.000001030 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001890 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 0.000000303 RMS 0.000000068 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 7.28D-12 DEPred=-8.13D-12 R=-8.95D-01 Trust test=-8.95D-01 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.31117375D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23376 0.76624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03179 -0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 -0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49110 D57 1.19205 -0.00000 -0.00000 0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09140 -0.00000 -0.00001 -0.00000 -0.00001 -0.09141 D76 3.02311 -0.00000 -0.00001 0.00000 -0.00000 3.02310 D77 1.24751 -0.00000 -0.00000 -0.00000 -0.00001 1.24750 D78 -1.92116 -0.00000 -0.00000 0.00000 -0.00000 -1.92117 D79 -2.68797 -0.00000 -0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 -0.00000 -0.00000 0.00000 -0.00000 0.42654 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00001 -0.00000 -0.00002 -3.14158 D86 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 D87 -0.00065 -0.00000 -0.00002 -0.00000 -0.00002 -0.00067 D88 3.14093 -0.00000 -0.00002 -0.00000 -0.00002 3.14092 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.212196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732466 5.276432 7.318772 2 9 0 -1.124403 7.878696 3.771773 3 9 0 3.833930 9.718400 3.960068 4 8 0 3.139081 5.677521 4.877583 5 1 0 3.376417 5.429723 3.957978 6 7 0 5.319149 7.406068 0.969660 7 7 0 4.495495 6.001710 2.519266 8 7 0 4.997230 7.113001 3.110243 9 7 0 2.016845 7.547586 8.471756 10 7 0 -0.447701 9.373965 15.437935 11 6 0 4.708877 6.227697 1.237359 12 6 0 5.478510 7.936208 2.169391 13 6 0 4.933971 7.260246 4.555035 14 6 0 3.530281 6.987453 5.059166 15 6 0 2.380734 8.044582 4.920327 16 6 0 1.044458 7.520392 4.566188 17 6 0 0.090679 8.348027 4.105451 18 6 0 0.283307 9.778584 4.194140 19 6 0 1.558795 10.217518 4.182708 20 6 0 2.589540 9.395961 4.384074 21 6 0 3.039331 7.615317 6.291258 22 6 0 2.290208 6.928044 7.363107 23 6 0 1.089576 5.482286 8.895310 24 6 0 1.332998 6.743726 9.357241 25 6 0 0.942553 7.293528 10.668601 26 6 0 0.246918 6.522306 11.606537 27 6 0 -0.112775 7.051945 12.832767 28 6 0 0.221303 8.374067 13.142941 29 6 0 0.915967 9.154767 12.215127 30 6 0 1.270534 8.614376 10.991001 31 6 0 -0.148949 8.927363 14.412680 32 1 0 4.414245 5.518377 0.477274 33 1 0 5.925160 8.892208 2.399014 34 1 0 0.837597 6.466766 4.694188 35 1 0 -0.579345 10.398785 4.431508 36 1 0 3.646333 8.420484 6.691197 37 1 0 0.579855 4.667484 9.386914 38 1 0 -0.019796 5.495992 11.383265 39 1 0 -0.651459 6.446407 13.552200 40 1 0 1.174719 10.179391 12.455807 41 1 0 1.808557 9.212734 10.266886 42 1 0 5.278489 8.256958 4.810766 43 1 0 5.595321 6.522917 5.016537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744465 5.127331 4.313012 0.981533 0.000000 6 N 7.596768 7.042342 4.061440 4.797128 4.075560 7 N 5.585304 6.055998 4.040713 2.739821 1.910340 8 N 5.634127 6.204700 2.977176 2.938845 2.485782 9 N 2.562885 5.662765 5.326309 4.204121 5.167976 10 N 9.352203 11.781048 12.255302 11.749457 12.726757 11 C 6.837216 6.570860 4.512614 4.002273 3.132727 12 C 6.900970 6.794806 3.014527 4.231890 3.728311 13 C 4.671552 6.140022 2.758006 2.414681 2.476544 14 C 3.356420 4.910985 2.959441 1.379105 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617379 2.337399 3.602746 2.807238 3.190431 17 C 4.738733 1.344633 3.988857 4.125596 4.397081 18 C 5.668577 2.402002 3.558839 5.043933 5.341881 19 C 5.854861 3.583086 2.339856 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045888 4.663672 2.908989 3.875528 23 C 1.714979 6.074135 7.059232 4.514501 5.441476 24 C 2.543202 6.206805 6.650776 4.946317 5.920659 25 C 3.989234 7.223639 7.697043 6.400945 7.377664 26 C 4.705739 8.068695 9.030513 7.372725 8.335944 27 C 6.079597 9.154699 10.070316 8.703365 9.673053 28 C 6.767562 9.480248 9.959090 9.170656 10.148274 29 C 6.299400 8.779618 8.773722 8.418612 9.386708 30 C 4.984026 7.641610 7.564647 7.034946 8.002511 31 C 8.197106 10.736857 11.213660 10.596730 11.574217 32 H 7.352318 6.863049 5.486967 4.584113 3.633214 33 H 7.406520 7.253138 2.737284 4.923388 4.573320 34 H 3.017636 2.587245 4.482194 2.439953 2.839555 35 H 6.318170 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029661 3.327213 4.060541 37 H 2.444696 6.689259 8.096383 5.282412 6.154277 38 H 4.431561 8.051847 9.369301 7.234318 8.165387 39 H 6.775511 9.896053 11.083034 9.497807 10.454976 40 H 7.123146 9.273165 8.914118 9.030782 9.980978 41 H 4.918500 7.250407 6.643326 6.581231 7.521415 42 H 5.267629 6.497662 2.224017 3.351869 3.512604 43 H 4.666440 6.967228 3.798650 2.601368 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602786 13 C 3.608953 2.433214 1.453653 4.892125 12.323462 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796134 3.315162 3.604451 10.972119 16 C 5.587582 4.290215 4.232038 4.024889 11.129113 17 C 6.169066 5.236754 5.156546 4.838950 11.391558 18 C 6.433180 5.900213 5.522792 5.126452 11.274796 19 C 5.689306 5.400397 4.755107 5.072896 11.463757 20 C 4.802985 4.316378 3.554086 4.522567 11.463558 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402238 5.044703 1.299100 8.870261 23 C 9.187282 7.247346 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044895 9.751994 3.743086 4.826393 27 C 13.052376 11.344931 10.983777 4.878459 3.505831 28 C 13.233058 11.694412 11.182791 5.072181 2.591208 29 C 12.202725 10.805763 10.184519 4.219928 3.506298 30 C 10.875595 9.433806 8.845832 2.835775 4.827477 31 C 14.592095 13.098993 12.550703 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902432 4.280979 4.497671 4.102293 11.204101 35 H 7.465453 6.981758 6.606081 5.585082 11.054819 36 H 6.046763 4.896586 4.044461 2.566627 9.704415 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857314 9.960627 9.809595 4.102905 5.626911 39 H 13.960280 12.182550 11.890605 5.843231 3.488282 40 H 12.521948 11.278981 10.552436 4.848529 3.489132 41 H 10.100827 8.806584 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123270 43 H 4.151318 2.778063 2.083235 5.078777 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057505 3.898219 2.589665 1.478453 17 C 5.835195 5.739916 4.984262 3.819894 2.449582 18 C 6.398204 5.872315 5.301033 4.368240 2.816614 19 C 5.875098 4.962055 4.502877 3.884361 2.437482 20 C 4.942803 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382867 6.024531 4.833312 4.740905 25 C 10.211245 9.655284 7.301247 6.185126 5.972863 26 C 11.292286 10.882480 8.499217 7.339271 7.181636 27 C 12.584960 12.072778 9.697107 8.585155 8.355215 28 C 12.903028 12.175744 9.859106 8.844177 8.507825 29 C 11.977700 11.100383 8.854975 7.920838 7.522777 30 C 10.613763 9.797335 7.528353 6.552862 6.197604 31 C 14.299502 13.511062 11.215548 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195539 5.483788 4.174836 2.766743 2.218538 35 H 7.454251 6.919470 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882037 38 H 11.217627 11.003703 8.618418 7.404170 7.350335 39 H 13.432660 13.014006 10.621127 9.482157 9.287496 40 H 12.408051 11.373866 9.223642 8.393297 7.924351 41 H 9.942568 8.981508 6.797474 5.919169 5.502514 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661887 2.647708 22 C 3.118577 4.179306 4.711219 4.633631 3.880058 23 C 4.785103 5.670363 6.419444 6.697105 6.157760 24 C 4.862165 5.630136 6.080282 6.236506 5.774568 25 C 6.107478 6.701685 6.966258 7.141167 6.828475 26 C 7.155330 7.721655 8.096191 8.395763 8.118482 27 C 8.360321 8.825376 9.067377 9.361544 9.174821 28 C 8.658351 9.038471 9.058563 9.245159 9.130749 29 C 7.822657 8.191384 8.070047 8.127879 8.011518 30 C 6.521206 6.990979 6.966155 7.000429 6.782487 31 C 10.017844 10.326278 10.263040 10.451469 10.406337 32 H 5.664163 6.313779 7.002078 6.630668 5.798990 33 H 5.513599 6.103214 5.986538 4.899302 3.914152 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725542 2.718673 37 H 5.620884 6.455969 7.292200 7.671047 7.171174 38 H 7.190506 7.817473 8.373529 8.754015 8.426569 39 H 9.207496 9.664780 9.977499 10.338949 10.161618 40 H 8.326664 8.617277 8.319279 8.282097 8.232153 41 H 5.995484 6.454618 6.286877 6.171644 5.937253 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478890 10.911780 33 H 5.010791 6.458562 8.787053 8.609346 9.786123 34 H 2.952530 3.073432 4.322282 4.697466 6.032259 35 H 4.929622 5.373514 6.847101 6.424901 7.131628 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207029 7.351378 43 H 3.057996 4.073608 6.035688 6.087517 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247790 13.643857 12.776481 11.402043 33 H 11.074174 12.194524 12.175156 11.023476 9.775734 34 H 6.937762 8.214749 8.683262 7.987241 6.667047 35 H 8.197002 9.055395 8.979398 8.022984 7.045077 36 H 6.270540 7.329576 7.304656 6.205472 4.916333 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631815 9.740138 9.747512 8.640731 7.374738 43 H 8.487255 9.693074 9.916918 8.980127 7.666303 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073574 5.610188 6.085547 0.000000 35 H 10.098223 8.024356 6.979211 4.187780 0.000000 36 H 8.618723 6.901069 4.882459 3.961572 5.184228 37 H 6.628427 9.736953 9.759678 5.032447 7.664698 38 H 4.579120 11.772929 11.295731 6.813316 8.525104 39 H 2.673591 14.052625 13.176775 8.982320 9.940498 40 H 2.673766 13.255369 11.196544 8.610456 8.216705 41 H 4.593569 10.783059 8.885525 6.287930 6.415639 42 H 11.050035 5.198643 2.576485 4.789561 6.248638 43 H 11.272333 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514089 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882145 10.717045 8.887256 43 H 3.194339 6.906354 8.550985 10.577601 9.394374 41 42 43 41 H 0.000000 42 H 6.536297 0.000000 43 H 7.010054 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980949199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000008 -0.000007 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1996 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1212 343. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001010 0.000000075 -0.000000513 2 9 0.000000637 0.000001931 -0.000000463 3 9 0.000001310 -0.000000125 0.000000660 4 8 -0.000000449 -0.000000002 -0.000000224 5 1 -0.000000390 0.000000079 -0.000000205 6 7 0.000000885 -0.000000141 0.000000442 7 7 0.000000070 -0.000000089 0.000000083 8 7 0.000000389 -0.000000433 0.000000386 9 7 -0.000000268 -0.000000228 0.000000005 10 7 -0.000000643 -0.000000554 -0.000000054 11 6 0.000000349 0.000000034 0.000000150 12 6 0.000000900 -0.000000448 0.000000611 13 6 0.000000282 -0.000000652 0.000000363 14 6 0.000000054 -0.000000280 0.000000095 15 6 0.000000509 0.000000340 0.000000126 16 6 0.000000362 0.000000866 -0.000000172 17 6 0.000000696 0.000001354 -0.000000215 18 6 0.000001290 0.000001258 0.000000122 19 6 0.000001498 0.000000820 0.000000370 20 6 0.000001196 0.000000282 0.000000452 21 6 0.000000117 -0.000000237 0.000000158 22 6 -0.000000373 -0.000000136 -0.000000115 23 6 -0.000001163 0.000000078 -0.000000579 24 6 -0.000000723 -0.000000138 -0.000000298 25 6 -0.000000717 -0.000000223 -0.000000247 26 6 -0.000001171 -0.000000118 -0.000000511 27 6 -0.000001163 -0.000000237 -0.000000475 28 6 -0.000000674 -0.000000406 -0.000000191 29 6 -0.000000207 -0.000000482 0.000000073 30 6 -0.000000246 -0.000000412 0.000000049 31 6 -0.000000671 -0.000000481 -0.000000097 32 1 0.000000197 0.000000308 -0.000000038 33 1 0.000001242 -0.000000660 0.000000848 34 1 -0.000000095 0.000000961 -0.000000424 35 1 0.000001526 0.000001581 0.000000086 36 1 0.000000375 -0.000000549 0.000000398 37 1 -0.000001574 0.000000176 -0.000000814 38 1 -0.000001558 0.000000041 -0.000000742 39 1 -0.000001520 -0.000000123 -0.000000659 40 1 0.000000155 -0.000000651 0.000000336 41 1 0.000000111 -0.000000493 0.000000253 42 1 0.000000600 -0.000000868 0.000000629 43 1 -0.000000134 -0.000001022 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000012 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= 1.82D-12 DEPred=-2.21D-11 R=-8.22D-02 Trust test=-8.22D-02 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-2.36101242D-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: 0.89688 0.10312 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 -0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 -0.00001 -0.00000 -0.09141 D76 3.02310 -0.00000 0.00000 -0.00001 -0.00001 3.02310 D77 1.24750 0.00000 0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 0.00000 -0.00001 -0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 -0.00000 -0.00000 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D87 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00067 D88 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.676492D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732456 5.276436 7.318770 2 9 0 -1.124401 7.878692 3.771760 3 9 0 3.833930 9.718401 3.960069 4 8 0 3.139080 5.677522 4.877585 5 1 0 3.376418 5.429724 3.957980 6 7 0 5.319152 7.406067 0.969664 7 7 0 4.495499 6.001709 2.519270 8 7 0 4.997231 7.113001 3.110246 9 7 0 2.016841 7.547587 8.471756 10 7 0 -0.447688 9.373960 15.437943 11 6 0 4.708881 6.227696 1.237362 12 6 0 5.478511 7.936208 2.169395 13 6 0 4.933970 7.260248 4.555038 14 6 0 3.530279 6.987454 5.059167 15 6 0 2.380732 8.044583 4.920325 16 6 0 1.044457 7.520391 4.566183 17 6 0 0.090679 8.348025 4.105441 18 6 0 0.283306 9.778582 4.194127 19 6 0 1.558793 10.217518 4.182700 20 6 0 2.589539 9.395962 4.384071 21 6 0 3.039326 7.615319 6.291258 22 6 0 2.290203 6.928047 7.363106 23 6 0 1.089569 5.482289 8.895308 24 6 0 1.332994 6.743727 9.357240 25 6 0 0.942552 7.293529 10.668602 26 6 0 0.246919 6.522305 11.606539 27 6 0 -0.112771 7.051944 12.832771 28 6 0 0.221309 8.374064 13.142946 29 6 0 0.915971 9.154765 12.215131 30 6 0 1.270535 8.614376 10.991003 31 6 0 -0.148940 8.927359 14.412686 32 1 0 4.414252 5.518375 0.477278 33 1 0 5.925159 8.892209 2.399017 34 1 0 0.837596 6.466766 4.694185 35 1 0 -0.579348 10.398783 4.431491 36 1 0 3.646328 8.420487 6.691197 37 1 0 0.579845 4.667488 9.386911 38 1 0 -0.019796 5.495992 11.383266 39 1 0 -0.651454 6.446404 13.552203 40 1 0 1.174724 10.179388 12.455811 41 1 0 1.808557 9.212735 10.266887 42 1 0 5.278487 8.256960 4.810769 43 1 0 5.595319 6.522918 5.016542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127329 4.313012 0.981533 0.000000 6 N 7.596767 7.042336 4.061441 4.797127 4.075559 7 N 5.585305 6.055995 4.040715 2.739821 1.910339 8 N 5.634128 6.204697 2.977176 2.938845 2.485781 9 N 2.562885 5.662773 5.326308 4.204120 5.167976 10 N 9.352203 11.781069 12.255304 11.749456 12.726757 11 C 6.837216 6.570856 4.512615 4.002273 3.132727 12 C 6.900969 6.794802 3.014527 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379105 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617376 2.337399 3.602746 2.807237 3.190430 17 C 4.738731 1.344633 3.988858 4.125595 4.397079 18 C 5.668576 2.402002 3.558839 5.043932 5.341880 19 C 5.854860 3.583086 2.339856 4.857132 5.126132 20 C 5.130062 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045891 4.663671 2.908989 3.875528 23 C 1.714979 6.074139 7.059231 4.514501 5.441476 24 C 2.543202 6.206813 6.650776 4.946317 5.920659 25 C 3.989234 7.223651 7.697043 6.400945 7.377664 26 C 4.705738 8.068709 9.030513 7.372725 8.335943 27 C 6.079597 9.154716 10.070316 8.703364 9.673053 28 C 6.767562 9.480266 9.959091 9.170655 10.148274 29 C 6.299400 8.779635 8.773723 8.418611 9.386708 30 C 4.984026 7.641624 7.564648 7.034945 8.002511 31 C 8.197106 10.736877 11.213661 10.596729 11.574217 32 H 7.352317 6.863045 5.486969 4.584113 3.633213 33 H 7.406520 7.253133 2.737283 4.923388 4.573320 34 H 3.017632 2.587245 4.482195 2.439952 2.839555 35 H 6.318169 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689261 8.096382 5.282412 6.154277 38 H 4.431560 8.051859 9.369301 7.234317 8.165387 39 H 6.775511 9.896070 11.083035 9.497807 10.454976 40 H 7.123146 9.273183 8.914119 9.030781 9.980978 41 H 4.918500 7.250420 6.643327 6.581231 7.521415 42 H 5.267630 6.497662 2.224016 3.351869 3.512604 43 H 4.666442 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699049 14.237250 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964851 3.796135 3.315162 3.604453 10.972123 16 C 5.587579 4.290215 4.232038 4.024894 11.129123 17 C 6.169061 5.236752 5.156544 4.838957 11.391574 18 C 6.433175 5.900211 5.522790 5.126460 11.274815 19 C 5.689302 5.400396 4.755106 5.072902 11.463771 20 C 4.802984 4.316378 3.554085 4.522570 11.463564 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641273 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044895 9.751993 3.743086 4.826393 27 C 13.052375 11.344930 10.983775 4.878459 3.505831 28 C 13.233058 11.694412 11.182789 5.072181 2.591208 29 C 12.202725 10.805763 10.184518 4.219928 3.506298 30 C 10.875595 9.433806 8.845831 2.835775 4.827477 31 C 14.592094 13.098992 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520979 34 H 5.902431 4.280980 4.497671 4.102297 11.204109 35 H 7.465447 6.981756 6.606079 5.585093 11.054844 36 H 6.046762 4.896586 4.044461 2.566626 9.704413 37 H 10.040463 8.017293 8.055455 3.346257 7.734448 38 H 11.857313 9.960627 9.809594 4.102905 5.626911 39 H 13.960279 12.182549 11.890604 5.843231 3.488282 40 H 12.521948 11.278981 10.552435 4.848529 3.489133 41 H 10.100827 8.806584 8.111352 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123267 43 H 4.151318 2.778063 2.083235 5.078775 12.379498 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720760 4.144345 2.695856 1.567883 0.000000 16 C 5.116651 5.057502 3.898219 2.589665 1.478453 17 C 5.835192 5.739913 4.984262 3.819894 2.449582 18 C 6.398201 5.872311 5.301032 4.368240 2.816614 19 C 5.875095 4.962052 4.502877 3.884361 2.437482 20 C 4.942803 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687383 23 C 8.502893 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740907 25 C 10.211245 9.655282 7.301245 6.185125 5.972866 26 C 11.292286 10.882479 8.499215 7.339271 7.181639 27 C 12.584959 12.072777 9.697104 8.585155 8.355219 28 C 12.903028 12.175743 9.859103 8.844176 8.507829 29 C 11.977700 11.100381 8.854972 7.920838 7.522780 30 C 10.613764 9.797334 7.528351 6.552862 6.197607 31 C 14.299502 13.511061 11.215545 10.236611 9.863237 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195539 5.483786 4.174836 2.766743 2.218538 35 H 7.454247 6.919465 6.345262 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268135 9.315256 7.001985 5.728584 5.882036 38 H 11.217627 11.003702 8.618416 7.404170 7.350337 39 H 13.432659 13.014005 10.621124 9.482157 9.287500 40 H 12.408051 11.373865 9.223639 8.393297 7.924355 41 H 9.942568 8.981507 6.797472 5.919169 5.502517 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892959 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118578 4.179308 4.711222 4.633633 3.880058 23 C 4.785104 5.670366 6.419447 6.697107 6.157760 24 C 4.862169 5.630143 6.080290 6.236511 5.774570 25 C 6.107484 6.701696 6.966270 7.141175 6.828478 26 C 7.155337 7.721666 8.096203 8.395772 8.118485 27 C 8.360328 8.825389 9.067392 9.361555 9.174825 28 C 8.658359 9.038486 9.058580 9.245171 9.130754 29 C 7.822665 8.191398 8.070063 8.127891 8.011523 30 C 6.521214 6.990991 6.966170 7.000439 6.782492 31 C 10.017853 10.326293 10.263058 10.451482 10.406343 32 H 5.664162 6.313776 7.002074 6.630666 5.798991 33 H 5.513596 6.103210 5.986534 4.899297 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725544 2.718673 37 H 5.620884 6.455971 7.292203 7.671048 7.171174 38 H 7.190511 7.817482 8.373540 8.754022 8.426572 39 H 9.207504 9.664794 9.977513 10.338959 10.161622 40 H 8.326672 8.617292 8.319297 8.282109 8.232159 41 H 5.995490 6.454629 6.286890 6.171653 5.937258 42 H 4.304575 5.236328 5.258081 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478891 10.911780 33 H 5.010790 6.458562 8.787052 8.609345 9.786122 34 H 2.952530 3.073432 4.322282 4.697469 6.032264 35 H 4.929625 5.373518 6.847107 6.424912 7.131643 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475284 6.207027 7.351377 43 H 3.057996 4.073608 6.035688 6.087515 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643858 12.776482 11.402043 33 H 11.074173 12.194523 12.175154 11.023474 9.775732 34 H 6.937768 8.214756 8.683269 7.987247 6.667052 35 H 8.197018 9.055415 8.979420 8.023006 7.045096 36 H 6.270539 7.329574 7.304654 6.205470 4.916332 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631812 9.740135 9.747509 8.640728 7.374735 43 H 8.487252 9.693069 9.916913 8.980123 7.666299 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073581 5.610188 6.085545 0.000000 35 H 10.098247 8.024352 6.979206 4.187780 0.000000 36 H 8.618722 6.901069 4.882458 3.961572 5.184232 37 H 6.628427 9.736952 9.759678 5.032447 7.664703 38 H 4.579120 11.772929 11.295730 6.813320 8.525118 39 H 2.673591 14.052625 13.176774 8.982326 9.940518 40 H 2.673766 13.255370 11.196543 8.610463 8.216728 41 H 4.593569 10.783060 8.885524 6.287935 6.415657 42 H 11.050032 5.198644 2.576485 4.789562 6.248639 43 H 11.272328 4.796764 3.545951 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243083 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514088 6.336645 4.950902 4.297927 0.000000 41 H 4.097636 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882143 10.717042 8.887253 43 H 3.194339 6.906354 8.550981 10.577596 9.394369 41 42 43 41 H 0.000000 42 H 6.536295 0.000000 43 H 7.010050 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979253331 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2841 561. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000989 0.000000076 -0.000000480 2 9 0.000000609 0.000001931 -0.000000453 3 9 0.000001280 -0.000000121 0.000000682 4 8 -0.000000436 -0.000000014 -0.000000240 5 1 -0.000000402 0.000000056 -0.000000202 6 7 0.000000882 -0.000000124 0.000000434 7 7 0.000000033 -0.000000105 0.000000070 8 7 0.000000401 -0.000000419 0.000000340 9 7 -0.000000284 -0.000000226 -0.000000046 10 7 -0.000000655 -0.000000576 -0.000000153 11 6 0.000000341 0.000000039 0.000000199 12 6 0.000000939 -0.000000466 0.000000617 13 6 0.000000257 -0.000000661 0.000000391 14 6 -0.000000006 -0.000000238 0.000000078 15 6 0.000000547 0.000000346 0.000000099 16 6 0.000000369 0.000000906 -0.000000192 17 6 0.000000735 0.000001281 -0.000000194 18 6 0.000001284 0.000001311 0.000000135 19 6 0.000001575 0.000000788 0.000000427 20 6 0.000001158 0.000000278 0.000000330 21 6 0.000000099 -0.000000227 0.000000190 22 6 -0.000000309 -0.000000142 -0.000000114 23 6 -0.000001130 0.000000063 -0.000000583 24 6 -0.000000758 -0.000000137 -0.000000281 25 6 -0.000000717 -0.000000207 -0.000000240 26 6 -0.000001161 -0.000000113 -0.000000521 27 6 -0.000001171 -0.000000196 -0.000000458 28 6 -0.000000691 -0.000000412 -0.000000185 29 6 -0.000000218 -0.000000480 0.000000100 30 6 -0.000000243 -0.000000447 0.000000048 31 6 -0.000000656 -0.000000465 -0.000000028 32 1 0.000000185 0.000000322 -0.000000038 33 1 0.000001246 -0.000000660 0.000000851 34 1 -0.000000099 0.000000962 -0.000000436 35 1 0.000001523 0.000001588 0.000000125 36 1 0.000000369 -0.000000556 0.000000399 37 1 -0.000001576 0.000000167 -0.000000809 38 1 -0.000001560 0.000000032 -0.000000742 39 1 -0.000001530 -0.000000117 -0.000000668 40 1 0.000000151 -0.000000656 0.000000332 41 1 0.000000126 -0.000000489 0.000000250 42 1 0.000000599 -0.000000858 0.000000621 43 1 -0.000000114 -0.000001031 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000030 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= 1.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.58483330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178880D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003089 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00001 0.00001 -0.87104 D21 -3.02768 0.00000 0.00000 0.00001 0.00001 -3.02767 D22 1.18540 0.00000 0.00000 0.00001 0.00001 1.18540 D23 2.25190 0.00000 0.00000 0.00001 0.00001 2.25191 D24 0.09527 0.00000 0.00000 0.00001 0.00001 0.09528 D25 -1.97484 0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00001 0.00001 -0.03821 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00001 -0.00001 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00001 -2.36163 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 0.00000 -0.00001 -0.00001 -0.25773 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 0.00000 -0.00001 -0.00001 2.32126 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00001 0.00001 -2.52023 D56 0.49109 0.00000 0.00000 0.00001 0.00001 0.49110 D57 1.19205 0.00000 0.00000 0.00001 0.00001 1.19206 D58 -2.07980 0.00000 0.00000 0.00001 0.00001 -2.07979 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56659 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76663 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00003 0.00003 -0.09139 D76 3.02310 0.00000 0.00000 0.00003 0.00003 3.02312 D77 1.24750 0.00000 0.00000 0.00002 0.00002 1.24752 D78 -1.92117 0.00000 0.00000 0.00002 0.00002 -1.92115 D79 -2.68798 0.00000 0.00000 0.00002 0.00002 -2.68796 D80 0.42653 0.00000 0.00000 0.00002 0.00002 0.42655 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D86 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D87 -0.00067 0.00000 0.00000 -0.00000 -0.00000 -0.00067 D88 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.054347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732502 5.276417 7.318783 2 9 0 -1.124409 7.878716 3.771832 3 9 0 3.833934 9.718394 3.960058 4 8 0 3.139083 5.677516 4.877576 5 1 0 3.376412 5.429721 3.957968 6 7 0 5.319136 7.406068 0.969645 7 7 0 4.495478 6.001712 2.519250 8 7 0 4.997224 7.112997 3.110228 9 7 0 2.016858 7.547579 8.471755 10 7 0 -0.447756 9.373984 15.437904 11 6 0 4.708855 6.227701 1.237343 12 6 0 5.478506 7.936203 2.169377 13 6 0 4.933976 7.260238 4.555021 14 6 0 3.530288 6.987446 5.059161 15 6 0 2.380746 8.044580 4.920336 16 6 0 1.044462 7.520397 4.566212 17 6 0 0.090680 8.348040 4.105495 18 6 0 0.283316 9.778596 4.194190 19 6 0 1.558805 10.217523 4.182741 20 6 0 2.589551 9.395961 4.384085 21 6 0 3.039351 7.615308 6.291261 22 6 0 2.290231 6.928034 7.363111 23 6 0 1.089607 5.482274 8.895318 24 6 0 1.333015 6.743718 9.357242 25 6 0 0.942557 7.293526 10.668596 26 6 0 0.246925 6.522303 11.606533 27 6 0 -0.112783 7.051948 12.832757 28 6 0 0.221278 8.374075 13.142924 29 6 0 0.915940 9.154776 12.215108 30 6 0 1.270521 8.614380 10.990989 31 6 0 -0.148990 8.927377 14.412655 32 1 0 4.414215 5.518386 0.477258 33 1 0 5.925164 8.892199 2.399000 34 1 0 0.837600 6.466772 4.694208 35 1 0 -0.579329 10.398799 4.431578 36 1 0 3.646360 8.420471 6.691198 37 1 0 0.579889 4.667471 9.386923 38 1 0 -0.019777 5.495985 11.383268 39 1 0 -0.651466 6.446408 13.552190 40 1 0 1.174678 10.179404 12.455782 41 1 0 1.808542 9.212739 10.266872 42 1 0 5.278497 8.256949 4.810753 43 1 0 5.595328 6.522906 5.016516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245452 0.000000 3 F 5.952161 5.291977 0.000000 4 O 2.845846 4.923954 4.201589 0.000000 5 H 3.744465 5.127340 4.313009 0.981533 0.000000 6 N 7.596770 7.042366 4.061434 4.797129 4.075561 7 N 5.585302 6.056009 4.040705 2.739820 1.910338 8 N 5.634125 6.204711 2.977171 2.938845 2.485782 9 N 2.562886 5.662728 5.326314 4.204123 5.167977 10 N 9.352204 11.780956 12.255303 11.749460 12.726759 11 C 6.837217 6.570880 4.512605 4.002273 3.132727 12 C 6.900970 6.794826 3.014525 4.231892 3.728312 13 C 4.671547 6.140027 2.758007 2.414682 2.476544 14 C 3.356418 4.910986 2.959444 1.379105 1.913847 15 C 3.719609 3.692247 2.415687 2.485939 2.958883 16 C 3.617388 2.337399 3.602745 2.807240 3.190435 17 C 4.738741 1.344633 3.988856 4.125599 4.397088 18 C 5.668583 2.402003 3.558839 5.043934 5.341886 19 C 5.854867 3.583086 2.339857 4.857132 5.126135 20 C 5.130071 4.058372 1.353607 3.791088 4.065929 21 C 2.869506 4.873788 3.238648 2.400726 3.214756 22 C 1.743808 5.045874 4.663678 2.908991 3.875529 23 C 1.714979 6.074118 7.059238 4.514501 5.441476 24 C 2.543203 6.206767 6.650781 4.946319 5.920660 25 C 3.989234 7.223583 7.697047 6.400947 7.377666 26 C 4.705739 8.068640 9.030517 7.372727 8.335945 27 C 6.079597 9.154633 10.070318 8.703367 9.673055 28 C 6.767562 9.480169 9.959092 9.170659 10.148276 29 C 6.299401 8.779537 8.773723 8.418615 9.386710 30 C 4.984026 7.641539 7.564650 7.034948 8.002513 31 C 8.197106 10.736771 11.213661 10.596733 11.574219 32 H 7.352319 6.863070 5.486957 4.584112 3.633213 33 H 7.406521 7.253158 2.737287 4.923390 4.573322 34 H 3.017647 2.587246 4.482192 2.439954 2.839558 35 H 6.318174 2.661428 4.490231 6.026277 6.368982 36 H 3.733870 5.619292 3.029673 3.327214 4.060542 37 H 2.444696 6.689244 8.096389 5.282412 6.154277 38 H 4.431561 8.051806 9.369305 7.234319 8.165388 39 H 6.775511 9.895989 11.083037 9.497810 10.454978 40 H 7.123146 9.273077 8.914118 9.030785 9.980980 41 H 4.918500 7.250336 6.643328 6.581234 7.521417 42 H 5.267624 6.497663 2.224020 3.351869 3.512604 43 H 4.666432 6.967232 3.798652 2.601370 2.690570 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197971 6.630654 6.149587 0.000000 10 N 15.699053 14.237254 13.664972 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200973 14.602794 13 C 3.608953 2.433214 1.453653 4.892131 12.323477 14 C 4.483232 2.890400 2.442540 3.774920 11.368320 15 C 4.964856 3.796131 3.315161 3.604442 10.972100 16 C 5.587593 4.290217 4.232043 4.024868 11.129070 17 C 6.169085 5.236761 5.156554 4.838918 11.391487 18 C 6.433200 5.900219 5.522799 5.126419 11.274719 19 C 5.689319 5.400399 4.755111 5.072875 11.463706 20 C 4.802990 4.316375 3.554085 4.522559 11.463535 21 C 5.793168 4.353396 3.768892 2.409281 9.945549 22 C 7.090782 5.402237 5.044703 1.299100 8.870261 23 C 9.187284 7.247345 7.169100 2.303191 7.766230 24 C 9.310191 7.570329 7.251757 1.377650 6.860313 25 C 10.641277 8.983533 8.579151 2.458612 5.385868 26 C 11.817435 10.044896 9.751998 3.743086 4.826393 27 C 13.052378 11.344932 10.983782 4.878459 3.505831 28 C 13.233061 11.694414 11.182797 5.072181 2.591208 29 C 12.202728 10.805766 10.184527 4.219928 3.506298 30 C 10.875598 9.433808 8.845838 2.835775 4.827477 31 C 14.592098 13.098995 12.550711 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589350 16.196460 33 H 2.149166 3.226977 2.128962 7.345829 14.520993 34 H 5.902441 4.280981 4.497674 4.102275 11.204063 35 H 7.465474 6.981765 6.606088 5.585041 11.054717 36 H 6.046765 4.896585 4.044461 2.566632 9.704423 37 H 10.040466 8.017292 8.055454 3.346257 7.734448 38 H 11.857316 9.960627 9.809598 4.102905 5.626911 39 H 13.960283 12.182551 11.890610 5.843231 3.488282 40 H 12.521952 11.278984 10.552444 4.848529 3.489133 41 H 10.100830 8.806586 8.111360 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954234 12.123287 43 H 4.151316 2.778066 2.083236 5.078787 12.379532 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.612000 1.516216 0.000000 15 C 4.720760 4.144350 2.695854 1.567881 0.000000 16 C 5.116660 5.057515 3.898220 2.589665 1.478454 17 C 5.835210 5.739933 4.984265 3.819895 2.449583 18 C 6.398218 5.872332 5.301034 4.368240 2.816613 19 C 5.875105 4.962067 4.502877 3.884360 2.437481 20 C 4.942804 3.921975 3.175981 2.672388 1.468807 21 C 5.500435 4.800248 2.594264 1.467412 1.580339 22 C 6.623084 6.177084 3.871060 2.617146 2.687381 23 C 8.502894 8.397767 6.064528 4.789422 4.902340 24 C 8.808821 8.382871 6.024536 4.833313 4.740898 25 C 10.211245 9.655288 7.301255 6.185127 5.972852 26 C 11.292286 10.882485 8.499224 7.339272 7.181626 27 C 12.584960 12.072783 9.697116 8.585157 8.355203 28 C 12.903028 12.175751 9.859118 8.844179 8.507809 29 C 11.977701 11.100390 8.854988 7.920841 7.522759 30 C 10.613764 9.797341 7.528364 6.552865 6.197588 31 C 14.299502 13.511070 11.215562 10.236614 9.863215 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054623 4.431534 34 H 5.195545 5.483795 4.174836 2.766742 2.218538 35 H 7.454266 6.919487 6.345261 5.377745 3.813565 36 H 5.973414 4.902871 2.750881 2.174989 2.208852 37 H 9.268136 9.315258 7.001984 5.728583 5.882037 38 H 11.217627 11.003707 8.618422 7.404171 7.350329 39 H 13.432660 13.014011 10.621136 9.482159 9.287485 40 H 12.408051 11.373874 9.223658 8.393301 7.924331 41 H 9.942568 8.981515 6.797487 5.919172 5.502496 42 H 4.148686 2.668285 1.085139 2.174759 2.907588 43 H 3.892959 3.180764 1.092713 2.117075 3.557847 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348948 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639012 3.742877 4.083289 3.661884 2.647709 22 C 3.118570 4.179294 4.711206 4.633624 3.880057 23 C 4.785096 5.670350 6.419431 6.697098 6.157759 24 C 4.862146 5.630106 6.080251 6.236487 5.774562 25 C 6.107450 6.701641 6.966211 7.141137 6.828462 26 C 7.155305 7.721613 8.096147 8.395736 8.118471 27 C 8.360289 8.825325 9.067323 9.361510 9.174806 28 C 8.658313 9.038410 9.058497 9.245115 9.130729 29 C 7.822617 8.191319 8.069975 8.127831 8.011496 30 C 6.521170 6.990922 6.966092 7.000387 6.782469 31 C 10.017803 10.326211 10.262967 10.451421 10.406315 32 H 5.664170 6.313794 7.002092 6.630675 5.798990 33 H 5.513610 6.103231 5.986556 4.899316 3.914160 34 H 1.081343 2.107994 3.394912 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477869 4.397041 4.403365 3.725539 2.718676 37 H 5.620879 6.455959 7.292190 7.671041 7.171175 38 H 7.190487 7.817442 8.373498 8.753996 8.426563 39 H 9.207467 9.664732 9.977448 10.338916 10.161604 40 H 8.326619 8.617206 8.319199 8.282042 8.232128 41 H 5.995446 6.454558 6.286810 6.171598 5.937232 42 H 4.304574 5.236327 5.258078 4.251394 2.951241 43 H 4.680613 5.870453 6.284362 5.535240 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283166 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331663 7.342573 9.050859 9.478890 10.911778 33 H 5.010794 6.458566 8.787056 8.609351 9.786130 34 H 2.952528 3.073425 4.322276 4.697449 6.032234 35 H 4.929614 5.373497 6.847083 6.424862 7.131568 36 H 1.084757 2.125539 4.475280 3.907794 4.939661 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064322 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759960 4.148527 6.475284 6.207033 7.351387 43 H 3.057995 4.073610 6.035689 6.087526 7.361259 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247788 13.643855 12.776478 11.402040 33 H 11.074181 12.194532 12.175166 11.023486 9.775743 34 H 6.937739 8.214721 8.683228 7.987205 6.667015 35 H 8.196945 9.055324 8.979311 8.022891 7.044996 36 H 6.270544 7.329581 7.304663 6.205480 4.916341 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631822 9.740148 9.747526 8.640745 7.374750 43 H 8.487269 9.693092 9.916942 8.980152 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054546 0.000000 33 H 13.461964 4.166375 0.000000 34 H 10.073537 5.610194 6.085555 0.000000 35 H 10.098128 8.024373 6.979229 4.187780 0.000000 36 H 8.618732 6.901069 4.882462 3.961571 5.184218 37 H 6.628427 9.736953 9.759680 5.032443 7.664683 38 H 4.579120 11.772928 11.295736 6.813299 8.525062 39 H 2.673591 14.052623 13.176783 8.982293 9.940431 40 H 2.673766 13.255366 11.196556 8.610418 8.216600 41 H 4.593569 10.783057 8.885535 6.287897 6.415554 42 H 11.050051 5.198643 2.576484 4.789560 6.248633 43 H 11.272360 4.796765 3.545946 4.768963 7.313760 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633905 2.243084 0.000000 39 H 8.333153 4.693645 2.450829 0.000000 40 H 6.514099 6.336646 4.950902 4.297927 0.000000 41 H 4.097647 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882150 10.717054 8.887274 43 H 3.194336 6.906354 8.550994 10.577619 9.394402 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010077 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201975 0.0637640 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3988169763 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000024 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2884 950. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2774 1401. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000981 0.000000229 -0.000000611 2 9 0.000000534 0.000001889 -0.000000559 3 9 0.000001621 -0.000000027 0.000000612 4 8 -0.000000499 0.000000014 -0.000000035 5 1 -0.000000376 0.000000093 -0.000000312 6 7 0.000000825 -0.000000285 0.000000726 7 7 0.000000085 -0.000000263 0.000000051 8 7 0.000000479 -0.000000346 0.000000503 9 7 -0.000000184 -0.000000287 -0.000000071 10 7 -0.000000651 -0.000000452 0.000000289 11 6 0.000000438 0.000000160 -0.000000120 12 6 0.000000836 -0.000000309 0.000000382 13 6 0.000000248 -0.000000718 0.000000399 14 6 0.000000249 -0.000000061 0.000000158 15 6 0.000000134 -0.000000020 0.000000234 16 6 0.000000377 0.000000855 -0.000000177 17 6 0.000001054 0.000001568 -0.000000095 18 6 0.000001298 0.000001197 0.000000086 19 6 0.000001220 0.000000771 0.000000322 20 6 0.000001043 0.000000284 0.000000633 21 6 0.000000052 -0.000000284 0.000000040 22 6 -0.000000408 -0.000000104 -0.000000109 23 6 -0.000001321 -0.000000026 -0.000000520 24 6 -0.000000648 -0.000000054 -0.000000317 25 6 -0.000000751 -0.000000261 -0.000000277 26 6 -0.000001271 -0.000000131 -0.000000414 27 6 -0.000001133 -0.000000181 -0.000000495 28 6 -0.000000643 -0.000000317 -0.000000058 29 6 -0.000000247 -0.000000627 0.000000131 30 6 -0.000000214 -0.000000248 0.000000106 31 6 -0.000000593 -0.000000683 -0.000000662 32 1 0.000000210 0.000000281 0.000000011 33 1 0.000001245 -0.000000688 0.000000844 34 1 -0.000000090 0.000001050 -0.000000400 35 1 0.000001575 0.000001544 -0.000000003 36 1 0.000000385 -0.000000574 0.000000359 37 1 -0.000001576 0.000000157 -0.000000779 38 1 -0.000001569 0.000000037 -0.000000764 39 1 -0.000001513 -0.000000130 -0.000000677 40 1 0.000000197 -0.000000656 0.000000333 41 1 0.000000112 -0.000000514 0.000000259 42 1 0.000000623 -0.000000863 0.000000628 43 1 -0.000000173 -0.000001017 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001889 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 0.000000385 RMS 0.000000096 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= 1.82D-11 DEPred=-1.05D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.14224460D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19871 0.80129 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 -0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10822 -0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03179 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 -0.00000 2.05355 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87104 -0.00000 -0.00000 0.00000 -0.00000 -0.87104 D21 -3.02767 -0.00000 -0.00001 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00001 0.00000 -0.00000 1.18540 D23 2.25191 -0.00000 -0.00001 0.00000 -0.00000 2.25190 D24 0.09528 -0.00000 -0.00001 0.00000 -0.00001 0.09527 D25 -1.97483 -0.00000 -0.00001 0.00000 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85956 -0.00000 0.00000 -0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03821 -0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00001 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 -0.00000 0.00000 -2.36163 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00000 0.00001 -2.85305 D48 0.30298 0.00000 0.00001 -0.00000 0.00001 0.30299 D49 -0.25773 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32126 0.00000 0.00001 -0.00000 0.00001 2.32127 D52 -0.80589 0.00000 0.00001 -0.00000 0.00001 -0.80588 D53 0.03129 -0.00000 -0.00001 0.00000 -0.00001 0.03128 D54 3.04262 -0.00000 -0.00001 0.00000 -0.00001 3.04262 D55 -2.52023 -0.00000 -0.00001 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 0.00000 -0.00000 0.49110 D57 1.19206 -0.00000 -0.00001 0.00000 -0.00001 1.19205 D58 -2.07979 -0.00000 -0.00001 0.00000 -0.00001 -2.07980 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21469 D60 -2.56659 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76663 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09139 -0.00000 -0.00002 0.00001 -0.00001 -0.09140 D76 3.02312 -0.00000 -0.00002 0.00001 -0.00001 3.02311 D77 1.24752 -0.00000 -0.00002 0.00001 -0.00001 1.24751 D78 -1.92115 -0.00000 -0.00002 0.00001 -0.00001 -1.92116 D79 -2.68796 -0.00000 -0.00002 0.00001 -0.00001 -2.68797 D80 0.42655 -0.00000 -0.00002 0.00001 -0.00001 0.42654 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14158 0.00000 0.00000 -0.00002 -0.00001 -3.14159 D86 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D87 -0.00067 -0.00000 0.00000 -0.00002 -0.00002 -0.00068 D88 3.14092 -0.00000 -0.00000 -0.00002 -0.00002 3.14090 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 0.00000 0.00000 3.14118 D100 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.474999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732482 5.276426 7.318778 2 9 0 -1.124406 7.878694 3.771792 3 9 0 3.833927 9.718399 3.960063 4 8 0 3.139085 5.677520 4.877582 5 1 0 3.376418 5.429723 3.957975 6 7 0 5.319144 7.406070 0.969655 7 7 0 4.495491 6.001713 2.519261 8 7 0 4.997228 7.113002 3.110238 9 7 0 2.016849 7.547584 8.471756 10 7 0 -0.447717 9.373971 15.437926 11 6 0 4.708871 6.227700 1.237354 12 6 0 5.478508 7.936209 2.169386 13 6 0 4.933973 7.260247 4.555031 14 6 0 3.530284 6.987452 5.059164 15 6 0 2.380737 8.044580 4.920330 16 6 0 1.044459 7.520390 4.566196 17 6 0 0.090678 8.348025 4.105465 18 6 0 0.283305 9.778582 4.194153 19 6 0 1.558793 10.217517 4.182716 20 6 0 2.589540 9.395960 4.384076 21 6 0 3.039337 7.615315 6.291259 22 6 0 2.290217 6.928042 7.363108 23 6 0 1.089590 5.482281 8.895314 24 6 0 1.333005 6.743724 9.357242 25 6 0 0.942555 7.293528 10.668599 26 6 0 0.246907 6.522310 11.606530 27 6 0 -0.112790 7.051951 12.832758 28 6 0 0.221296 8.374070 13.142936 29 6 0 0.915972 9.154765 12.215128 30 6 0 1.270543 8.614373 10.991003 31 6 0 -0.148961 8.927367 14.412673 32 1 0 4.414237 5.518381 0.477270 33 1 0 5.925159 8.892209 2.399008 34 1 0 0.837599 6.466764 4.694197 35 1 0 -0.579345 10.398783 4.431527 36 1 0 3.646341 8.420482 6.691197 37 1 0 0.579872 4.667479 9.386920 38 1 0 -0.019815 5.495999 11.383255 39 1 0 -0.651485 6.446416 13.552186 40 1 0 1.174730 10.179387 12.455810 41 1 0 1.808576 9.212728 10.266892 42 1 0 5.278490 8.256959 4.810761 43 1 0 5.595324 6.522918 5.016531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245447 0.000000 3 F 5.952156 5.291978 0.000000 4 O 2.845847 4.923951 4.201589 0.000000 5 H 3.744465 5.127333 4.313011 0.981533 0.000000 6 N 7.596768 7.042350 4.061438 4.797128 4.075560 7 N 5.585304 6.056000 4.040710 2.739821 1.910339 8 N 5.634127 6.204703 2.977174 2.938845 2.485782 9 N 2.562885 5.662753 5.326310 4.204121 5.167976 10 N 9.352203 11.781021 12.255303 11.749458 12.726758 11 C 6.837216 6.570865 4.512610 4.002273 3.132727 12 C 6.900970 6.794813 3.014527 4.231891 3.728311 13 C 4.671551 6.140024 2.758006 2.414682 2.476544 14 C 3.356419 4.910985 2.959442 1.379105 1.913847 15 C 3.719605 3.692246 2.415687 2.485939 2.958883 16 C 3.617382 2.337399 3.602745 2.807238 3.190432 17 C 4.738736 1.344633 3.988857 4.125597 4.397082 18 C 5.668580 2.402002 3.558839 5.043933 5.341882 19 C 5.854863 3.583086 2.339857 4.857132 5.126133 20 C 5.130066 4.058372 1.353608 3.791088 4.065929 21 C 2.869506 4.873791 3.238643 2.400725 3.214755 22 C 1.743808 5.045884 4.663674 2.908990 3.875529 23 C 1.714979 6.074130 7.059234 4.514501 5.441476 24 C 2.543202 6.206793 6.650778 4.946318 5.920660 25 C 3.989234 7.223621 7.697044 6.400946 7.377665 26 C 4.705739 8.068667 9.030512 7.372727 8.335944 27 C 6.079597 9.154670 10.070315 8.703366 9.673054 28 C 6.767562 9.480224 9.959091 9.170657 10.148275 29 C 6.299400 8.779602 8.773724 8.418613 9.386709 30 C 4.984026 7.641598 7.564650 7.034946 8.002511 31 C 8.197106 10.736832 11.213660 10.596731 11.574218 32 H 7.352318 6.863055 5.486963 4.584113 3.633213 33 H 7.406521 7.253145 2.737286 4.923389 4.573321 34 H 3.017639 2.587246 4.482194 2.439953 2.839556 35 H 6.318172 2.661426 4.490231 6.026277 6.368978 36 H 3.733872 5.619295 3.029665 3.327213 4.060542 37 H 2.444696 6.689255 8.096385 5.282412 6.154277 38 H 4.431561 8.051815 9.369299 7.234319 8.165388 39 H 6.775511 9.896019 11.083033 9.497809 10.454977 40 H 7.123146 9.273154 8.914121 9.030782 9.980978 41 H 4.918500 7.250404 6.643331 6.581232 7.521415 42 H 5.267627 6.497662 2.224018 3.351869 3.512604 43 H 4.666437 6.967229 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149585 0.000000 10 N 15.699051 14.237251 13.664966 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200970 14.602789 13 C 3.608953 2.433214 1.453653 4.892127 12.323466 14 C 4.483230 2.890400 2.442540 3.774919 11.368318 15 C 4.964853 3.796133 3.315162 3.604448 10.972113 16 C 5.587586 4.290215 4.232040 4.024882 11.129100 17 C 6.169072 5.236755 5.156548 4.838940 11.391537 18 C 6.433186 5.900213 5.522794 5.126442 11.274774 19 C 5.689309 5.400396 4.755108 5.072890 11.463743 20 C 4.802987 4.316376 3.554085 4.522565 11.463551 21 C 5.793166 4.353397 3.768892 2.409281 9.945548 22 C 7.090780 5.402238 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251755 1.377650 6.860313 25 C 10.641275 8.983532 8.579149 2.458612 5.385868 26 C 11.817433 10.044896 9.751997 3.743086 4.826393 27 C 13.052377 11.344932 10.983779 4.878459 3.505831 28 C 13.233060 11.694413 11.182793 5.072181 2.591208 29 C 12.202726 10.805763 10.184521 4.219928 3.506298 30 C 10.875596 9.433806 8.845832 2.835775 4.827477 31 C 14.592096 13.098993 12.550706 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196463 33 H 2.149166 3.226977 2.128962 7.345826 14.520985 34 H 5.902436 4.280980 4.497672 4.102286 11.204089 35 H 7.465459 6.981759 6.606083 5.585070 11.054791 36 H 6.046763 4.896585 4.044461 2.566629 9.704418 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960628 9.809598 4.102905 5.626911 39 H 13.960281 12.182551 11.890609 5.843231 3.488282 40 H 12.521950 11.278981 10.552437 4.848529 3.489132 41 H 10.100828 8.806584 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954230 12.123275 43 H 4.151317 2.778064 2.083236 5.078780 12.379513 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720760 4.144348 2.695855 1.567882 0.000000 16 C 5.116654 5.057509 3.898220 2.589665 1.478453 17 C 5.835199 5.739922 4.984263 3.819894 2.449582 18 C 6.398207 5.872320 5.301033 4.368240 2.816614 19 C 5.875099 4.962059 4.502877 3.884361 2.437482 20 C 4.942803 3.921972 3.175982 2.672388 1.468807 21 C 5.500434 4.800246 2.594264 1.467412 1.580338 22 C 6.623084 6.177083 3.871060 2.617146 2.687382 23 C 8.502894 8.397766 6.064528 4.789423 4.902340 24 C 8.808821 8.382868 6.024533 4.833312 4.740902 25 C 10.211245 9.655285 7.301250 6.185126 5.972859 26 C 11.292286 10.882483 8.499222 7.339272 7.181630 27 C 12.584960 12.072781 9.697112 8.585156 8.355209 28 C 12.903028 12.175746 9.859110 8.844178 8.507820 29 C 11.977700 11.100384 8.854977 7.920839 7.522773 30 C 10.613764 9.797336 7.528354 6.552863 6.197602 31 C 14.299502 13.511065 11.215552 10.236612 9.863227 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079889 2.879962 4.054622 4.431531 34 H 5.195542 5.483791 4.174836 2.766743 2.218538 35 H 7.454254 6.919475 6.345261 5.377747 3.813566 36 H 5.973413 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882037 38 H 11.217627 11.003706 8.618423 7.404171 7.350327 39 H 13.432660 13.014009 10.621133 9.482158 9.287488 40 H 12.408051 11.373868 9.223643 8.393298 7.924349 41 H 9.942568 8.981509 6.797474 5.919169 5.502514 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892959 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742880 4.083294 3.661887 2.647708 22 C 3.118574 4.179302 4.711216 4.633630 3.880058 23 C 4.785101 5.670359 6.419440 6.697103 6.157760 24 C 4.862159 5.630126 6.080273 6.236500 5.774566 25 C 6.107469 6.701671 6.966244 7.141158 6.828471 26 C 7.155316 7.721633 8.096169 8.395749 8.118475 27 C 8.360306 8.825353 9.067354 9.361529 9.174813 28 C 8.658339 9.038453 9.058544 9.245147 9.130743 29 C 7.822649 8.191372 8.070034 8.127872 8.011515 30 C 6.521201 6.990970 6.966146 7.000424 6.782486 31 C 10.017831 10.326258 10.263019 10.451456 10.406330 32 H 5.664165 6.313783 7.002081 6.630669 5.798989 33 H 5.513604 6.103221 5.986545 4.899307 3.914156 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397044 4.403370 3.725542 2.718674 37 H 5.620882 6.455967 7.292198 7.671046 7.171175 38 H 7.190488 7.817448 8.373505 8.753998 8.426561 39 H 9.207479 9.664754 9.977472 10.338931 10.161609 40 H 8.326658 8.617269 8.319270 8.282092 8.232152 41 H 5.995483 6.454616 6.286875 6.171644 5.937255 42 H 4.304575 5.236328 5.258080 4.251396 2.951243 43 H 4.680612 5.870451 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050860 9.478890 10.911779 33 H 5.010792 6.458564 8.787054 8.609348 9.786126 34 H 2.952529 3.073429 4.322279 4.697459 6.032250 35 H 4.929621 5.373510 6.847097 6.424890 7.131610 36 H 1.084757 2.125539 4.475280 3.907792 4.939657 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228582 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207030 7.351381 43 H 3.057996 4.073609 6.035688 6.087520 7.361249 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926229 13.247789 13.643857 12.776481 11.402042 33 H 11.074178 12.194528 12.175159 11.023479 9.775736 34 H 6.937748 8.214735 8.683251 7.987233 6.667041 35 H 8.196976 9.055366 8.979374 8.022967 7.045065 36 H 6.270542 7.329578 7.304658 6.205473 4.916334 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631819 9.740143 9.747516 8.640733 7.374739 43 H 8.487264 9.693083 9.916926 8.980131 7.666305 31 32 33 34 35 31 C 0.000000 32 H 15.054548 0.000000 33 H 13.461958 4.166375 0.000000 34 H 10.073562 5.610191 6.085551 0.000000 35 H 10.098197 8.024359 6.979218 4.187780 0.000000 36 H 8.618726 6.901068 4.882460 3.961572 5.184227 37 H 6.628427 9.736953 9.759679 5.032445 7.664696 38 H 4.579120 11.772928 11.295735 6.813299 8.525074 39 H 2.673591 14.052623 13.176780 8.982303 9.940465 40 H 2.673766 13.255369 11.196547 8.610451 8.216693 41 H 4.593569 10.783060 8.885527 6.287928 6.415636 42 H 11.050040 5.198643 2.576485 4.789561 6.248637 43 H 11.272341 4.796765 3.545948 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633906 2.243084 0.000000 39 H 8.333152 4.693645 2.450829 0.000000 40 H 6.514090 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882151 10.717051 8.887258 43 H 3.194338 6.906353 8.550996 10.577613 9.394376 41 42 43 41 H 0.000000 42 H 6.536296 0.000000 43 H 7.010053 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201968 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3983016890 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000001 -0.000002 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 937. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2656 579. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 937. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001006 0.000000098 -0.000000507 2 9 0.000000693 0.000001942 -0.000000453 3 9 0.000001244 -0.000000154 0.000000699 4 8 -0.000000458 -0.000000011 -0.000000198 5 1 -0.000000405 0.000000086 -0.000000206 6 7 0.000000872 -0.000000162 0.000000463 7 7 0.000000087 -0.000000071 0.000000072 8 7 0.000000418 -0.000000456 0.000000353 9 7 -0.000000268 -0.000000200 0.000000006 10 7 -0.000000660 -0.000000537 -0.000000022 11 6 0.000000354 0.000000041 0.000000146 12 6 0.000000876 -0.000000432 0.000000625 13 6 0.000000230 -0.000000674 0.000000369 14 6 0.000000108 -0.000000193 0.000000102 15 6 0.000000559 0.000000328 0.000000117 16 6 0.000000332 0.000000889 -0.000000198 17 6 0.000000610 0.000001399 -0.000000222 18 6 0.000001360 0.000001267 0.000000107 19 6 0.000001521 0.000000677 0.000000421 20 6 0.000001187 0.000000397 0.000000388 21 6 0.000000125 -0.000000236 0.000000126 22 6 -0.000000363 -0.000000166 -0.000000114 23 6 -0.000001186 0.000000061 -0.000000572 24 6 -0.000000724 -0.000000166 -0.000000308 25 6 -0.000000715 -0.000000223 -0.000000260 26 6 -0.000001188 -0.000000128 -0.000000484 27 6 -0.000001143 -0.000000169 -0.000000450 28 6 -0.000000688 -0.000000381 -0.000000125 29 6 -0.000000255 -0.000000526 0.000000121 30 6 -0.000000241 -0.000000380 0.000000055 31 6 -0.000000624 -0.000000544 -0.000000244 32 1 0.000000190 0.000000306 -0.000000037 33 1 0.000001256 -0.000000660 0.000000846 34 1 -0.000000108 0.000000903 -0.000000419 35 1 0.000001525 0.000001578 0.000000093 36 1 0.000000369 -0.000000553 0.000000392 37 1 -0.000001564 0.000000181 -0.000000810 38 1 -0.000001542 0.000000024 -0.000000744 39 1 -0.000001505 -0.000000129 -0.000000669 40 1 0.000000148 -0.000000648 0.000000320 41 1 0.000000108 -0.000000490 0.000000242 42 1 0.000000608 -0.000000863 0.000000628 43 1 -0.000000136 -0.000001024 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 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 0.000000097 RMS 0.000000024 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= -1.36D-11 DEPred=-3.47D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 5.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.15159315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53684 0.46316 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00001 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00001 0.00000 0.01007 D20 -0.87104 0.00000 0.00000 -0.00001 -0.00001 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 0.00000 0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 0.00000 -0.00002 -0.00001 0.09526 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00001 -1.97485 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00001 0.00001 0.10047 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67370 D45 -2.36163 0.00000 -0.00000 0.00001 0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 -0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 -0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 -0.00000 0.00001 0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00001 0.00001 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00001 0.00001 -0.80588 D53 0.03128 0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00001 -0.00001 -2.52025 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19205 0.00000 0.00000 -0.00002 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00002 -0.00001 -2.07981 D59 -0.21469 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00001 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24018 D75 -0.09140 0.00000 0.00001 -0.00004 -0.00003 -0.09143 D76 3.02311 -0.00000 0.00001 -0.00004 -0.00003 3.02308 D77 1.24751 0.00000 0.00001 -0.00003 -0.00003 1.24749 D78 -1.92116 0.00000 0.00001 -0.00003 -0.00003 -1.92119 D79 -2.68797 0.00000 0.00001 -0.00003 -0.00002 -2.68800 D80 0.42654 0.00000 0.00001 -0.00003 -0.00003 0.42652 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D85 -3.14159 0.00000 0.00001 0.00003 0.00003 -3.14156 D86 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 D87 -0.00068 0.00000 0.00001 0.00003 0.00003 -0.00065 D88 3.14090 0.00000 0.00001 0.00002 0.00003 3.14093 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14118 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.603148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732423 5.276447 7.318760 2 9 0 -1.124395 7.878687 3.771716 3 9 0 3.833932 9.718404 3.960079 4 8 0 3.139075 5.677525 4.877589 5 1 0 3.376418 5.429724 3.957985 6 7 0 5.319163 7.406065 0.969676 7 7 0 4.495510 6.001706 2.519280 8 7 0 4.997235 7.113001 3.110257 9 7 0 2.016832 7.547591 8.471756 10 7 0 -0.447650 9.373946 15.437965 11 6 0 4.708896 6.227692 1.237373 12 6 0 5.478515 7.936209 2.169406 13 6 0 4.933967 7.260249 4.555049 14 6 0 3.530272 6.987457 5.059170 15 6 0 2.380725 8.044585 4.920319 16 6 0 1.044454 7.520391 4.566165 17 6 0 0.090681 8.348022 4.105410 18 6 0 0.283304 9.778580 4.194092 19 6 0 1.558791 10.217517 4.182678 20 6 0 2.589535 9.395963 4.384065 21 6 0 3.039311 7.615325 6.291256 22 6 0 2.290184 6.928053 7.363102 23 6 0 1.089542 5.482298 8.895301 24 6 0 1.332981 6.743732 9.357239 25 6 0 0.942549 7.293530 10.668605 26 6 0 0.246930 6.522301 11.606548 27 6 0 -0.112750 7.051936 12.832785 28 6 0 0.221327 8.374058 13.142959 29 6 0 0.915976 9.154763 12.215138 30 6 0 1.270529 8.614378 10.991005 31 6 0 -0.148911 8.927348 14.412704 32 1 0 4.414272 5.518369 0.477289 33 1 0 5.925158 8.892212 2.399029 34 1 0 0.837593 6.466766 4.694169 35 1 0 -0.579353 10.398781 4.431441 36 1 0 3.646309 8.420494 6.691197 37 1 0 0.579812 4.667500 9.386901 38 1 0 -0.019781 5.495987 11.383278 39 1 0 -0.651422 6.446393 13.552223 40 1 0 1.174726 10.179387 12.455817 41 1 0 1.808541 9.212740 10.266885 42 1 0 5.278484 8.256962 4.810780 43 1 0 5.595312 6.522920 5.016557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245434 0.000000 3 F 5.952147 5.291980 0.000000 4 O 2.845848 4.923946 4.201589 0.000000 5 H 3.744465 5.127323 4.313015 0.981533 0.000000 6 N 7.596765 7.042318 4.061445 4.797126 4.075558 7 N 5.585307 6.055988 4.040722 2.739823 1.910341 8 N 5.634130 6.204689 2.977180 2.938845 2.485781 9 N 2.562885 5.662801 5.326304 4.204119 5.167975 10 N 9.352203 11.781135 12.255303 11.749454 12.726755 11 C 6.837215 6.570842 4.512622 4.002273 3.132727 12 C 6.900969 6.794787 3.014529 4.231889 3.728309 13 C 4.671557 6.140019 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959439 1.379105 1.913847 15 C 3.719596 3.692246 2.415687 2.485939 2.958883 16 C 3.617369 2.337399 3.602747 2.807236 3.190427 17 C 4.738724 1.344633 3.988859 4.125593 4.397075 18 C 5.668570 2.402002 3.558839 5.043931 5.341876 19 C 5.854855 3.583087 2.339856 4.857131 5.126131 20 C 5.130057 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873796 3.238634 2.400724 3.214754 22 C 1.743808 5.045901 4.663666 2.908989 3.875528 23 C 1.714980 6.074152 7.059227 4.514501 5.441476 24 C 2.543202 6.206842 6.650772 4.946316 5.920658 25 C 3.989234 7.223694 7.697040 6.400943 7.377663 26 C 4.705738 8.068761 9.030512 7.372723 8.335943 27 C 6.079597 9.154775 10.070315 8.703362 9.673052 28 C 6.767562 9.480324 9.959089 9.170653 10.148272 29 C 6.299400 8.779684 8.773719 8.418610 9.386707 30 C 4.984026 7.641665 7.564643 7.034944 8.002510 31 C 8.197105 10.736940 11.213659 10.596727 11.574215 32 H 7.352316 6.863030 5.486977 4.584113 3.633214 33 H 7.406520 7.253117 2.737280 4.923386 4.573319 34 H 3.017624 2.587245 4.482196 2.439952 2.839552 35 H 6.318165 2.661425 4.490231 6.026276 6.368972 36 H 3.733875 5.619301 3.029649 3.327212 4.060541 37 H 2.444696 6.689271 8.096377 5.282412 6.154277 38 H 4.431560 8.051913 9.369300 7.234315 8.165386 39 H 6.775511 9.896134 11.083035 9.497805 10.454975 40 H 7.123146 9.273230 8.914115 9.030779 9.980977 41 H 4.918500 7.250451 6.643320 6.581230 7.521414 42 H 5.267634 6.497662 2.224014 3.351869 3.512603 43 H 4.666449 6.967223 3.798648 2.601366 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197965 6.630654 6.149581 0.000000 10 N 15.699047 14.237248 13.664956 7.611655 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200965 14.602779 13 C 3.608953 2.433214 1.453653 4.892120 12.323448 14 C 4.483227 2.890403 2.442540 3.774917 11.368315 15 C 4.964847 3.796137 3.315162 3.604460 10.972136 16 C 5.587570 4.290213 4.232034 4.024910 11.129154 17 C 6.169046 5.236747 5.156538 4.838980 11.391625 18 C 6.433160 5.900207 5.522785 5.126485 11.274871 19 C 5.689292 5.400396 4.755104 5.072918 11.463808 20 C 4.802980 4.316381 3.554086 4.522576 11.463580 21 C 5.793163 4.353399 3.768893 2.409281 9.945548 22 C 7.090776 5.402240 5.044702 1.299100 8.870261 23 C 9.187280 7.247348 7.169100 2.303191 7.766230 24 C 9.310186 7.570329 7.251752 1.377650 6.860313 25 C 10.641271 8.983532 8.579143 2.458612 5.385868 26 C 11.817430 10.044894 9.751989 3.743086 4.826393 27 C 13.052373 11.344929 10.983770 4.878459 3.505831 28 C 13.233055 11.694410 11.182784 5.072180 2.591208 29 C 12.202722 10.805762 10.184514 4.219928 3.506298 30 C 10.875592 9.433805 8.845827 2.835775 4.827476 31 C 14.592091 13.098990 12.550696 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345818 14.520971 34 H 5.902423 4.280979 4.497668 4.102311 11.204137 35 H 7.465430 6.981752 6.606074 5.585124 11.054917 36 H 6.046760 4.896587 4.044461 2.566622 9.704407 37 H 10.040462 8.017295 8.055455 3.346257 7.734448 38 H 11.857311 9.960625 9.809590 4.102905 5.626911 39 H 13.960277 12.182548 11.890598 5.843231 3.488282 40 H 12.521945 11.278980 10.552431 4.848529 3.489132 41 H 10.100824 8.806584 8.111350 2.457355 5.644152 42 H 3.934433 3.309108 2.068702 4.954223 12.123255 43 H 4.151320 2.778061 2.083235 5.078767 12.379478 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070936 3.611995 1.516216 0.000000 15 C 4.720759 4.144342 2.695858 1.567883 0.000000 16 C 5.116645 5.057495 3.898218 2.589665 1.478453 17 C 5.835181 5.739900 4.984260 3.819893 2.449582 18 C 6.398190 5.872298 5.301032 4.368241 2.816614 19 C 5.875090 4.962042 4.502877 3.884361 2.437483 20 C 4.942803 3.921963 3.175983 2.672387 1.468807 21 C 5.500434 4.800243 2.594266 1.467412 1.580338 22 C 6.623083 6.177079 3.871060 2.617146 2.687384 23 C 8.502893 8.397763 6.064528 4.789423 4.902341 24 C 8.808821 8.382863 6.024527 4.833311 4.740912 25 C 10.211244 9.655279 7.301239 6.185124 5.972874 26 C 11.292286 10.882475 8.499207 7.339269 7.181649 27 C 12.584959 12.072772 9.697095 8.585153 8.355231 28 C 12.903027 12.175737 9.859094 8.844175 8.507841 29 C 11.977700 11.100377 8.854965 7.920836 7.522790 30 C 10.613763 9.797329 7.528345 6.552861 6.197615 31 C 14.299502 13.511055 11.215535 10.236609 9.863250 32 H 1.080588 3.137168 4.464567 4.892168 5.500690 33 H 3.150937 1.079888 2.879963 4.054617 4.431522 34 H 5.195534 5.483780 4.174835 2.766743 2.218538 35 H 7.454235 6.919452 6.345262 5.377750 3.813568 36 H 5.973413 4.902866 2.750883 2.174988 2.208851 37 H 9.268135 9.315255 7.001986 5.728584 5.882036 38 H 11.217627 11.003698 8.618408 7.404168 7.350348 39 H 13.432660 13.013999 10.621114 9.482155 9.287513 40 H 12.408051 11.373860 9.223632 8.393295 7.924364 41 H 9.942568 8.981503 6.797469 5.919167 5.502522 42 H 4.148687 2.668286 1.085139 2.174760 2.907595 43 H 3.892958 3.180770 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639016 3.742885 4.083300 3.661891 2.647706 22 C 3.118583 4.179317 4.711231 4.633639 3.880059 23 C 4.785109 5.670375 6.419456 6.697112 6.157760 24 C 4.862184 5.630166 6.080313 6.236526 5.774575 25 C 6.107505 6.701729 6.966305 7.141198 6.828487 26 C 7.155363 7.721707 8.096245 8.395799 8.118497 27 C 8.360357 8.825435 9.067440 9.361586 9.174839 28 C 8.658387 9.038531 9.058628 9.245203 9.130768 29 C 7.822689 8.191437 8.070106 8.127919 8.011534 30 C 6.521234 6.991024 6.966205 7.000462 6.782501 31 C 10.017882 10.326342 10.263111 10.451517 10.406358 32 H 5.664156 6.313765 7.002064 6.630662 5.798991 33 H 5.513588 6.103196 5.986519 4.899286 3.914143 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403377 3.725546 2.718670 37 H 5.620887 6.455978 7.292210 7.671052 7.171173 38 H 7.190537 7.817523 8.373581 8.754049 8.426585 39 H 9.207534 9.664843 9.977565 10.338993 10.161638 40 H 8.326694 8.617329 8.319338 8.282137 8.232170 41 H 5.995505 6.454654 6.286918 6.171671 5.937263 42 H 4.304576 5.236329 5.258084 4.251400 2.951246 43 H 4.680610 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342573 9.050859 9.478891 10.911781 33 H 5.010787 6.458559 8.787050 8.609341 9.786116 34 H 2.952531 3.073437 4.322287 4.697483 6.032284 35 H 4.929631 5.373530 6.847120 6.424943 7.131689 36 H 1.084757 2.125538 4.475280 3.907787 4.939650 37 H 4.931716 3.482993 1.079533 2.208820 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402382 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759964 4.148527 6.475284 6.207024 7.351370 43 H 3.057998 4.073608 6.035687 6.087508 7.361229 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247793 13.643860 12.776483 11.402044 33 H 11.074167 12.194516 12.175147 11.023468 9.775726 34 H 6.937792 8.214782 8.683294 7.987268 6.667070 35 H 8.197073 9.055477 8.979484 8.023062 7.045143 36 H 6.270534 7.329569 7.304649 6.205465 4.916327 37 H 2.911689 4.247269 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631804 9.740125 9.747499 8.640719 7.374729 43 H 8.487236 9.693051 9.916896 8.980109 7.666288 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461944 4.166375 0.000000 34 H 10.073608 5.610184 6.085539 0.000000 35 H 10.098317 8.024339 6.979192 4.187780 0.000000 36 H 8.618716 6.901068 4.882456 3.961573 5.184239 37 H 6.628426 9.736952 9.759676 5.032450 7.664713 38 H 4.579120 11.772931 11.295724 6.813346 8.525171 39 H 2.673591 14.052628 13.176766 8.982355 9.940585 40 H 2.673766 13.255372 11.196536 8.610482 8.216784 41 H 4.593569 10.783061 8.885518 6.287947 6.415695 42 H 11.050021 5.198644 2.576485 4.789563 6.248643 43 H 11.272309 4.796763 3.545955 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633897 2.243083 0.000000 39 H 8.333141 4.693644 2.450829 0.000000 40 H 6.514083 6.336645 4.950902 4.297927 0.000000 41 H 4.097633 4.789922 4.289913 4.949499 2.475389 42 H 2.495336 7.476806 8.882134 10.717031 8.887245 43 H 3.194342 6.906354 8.550965 10.577577 9.394356 41 42 43 41 H 0.000000 42 H 6.536290 0.000000 43 H 7.010044 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201955 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3974162387 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000049 0.000031 -0.000022 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1762 1300. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2527 1753. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001046 -0.000000018 -0.000000451 2 9 0.000000573 0.000001878 -0.000000457 3 9 0.000001347 -0.000000101 0.000000667 4 8 -0.000000374 0.000000035 -0.000000363 5 1 -0.000000405 0.000000018 -0.000000147 6 7 0.000000938 -0.000000010 0.000000240 7 7 0.000000049 -0.000000016 0.000000096 8 7 0.000000344 -0.000000418 0.000000209 9 7 -0.000000304 -0.000000280 -0.000000039 10 7 -0.000000581 -0.000000697 -0.000000426 11 6 0.000000315 -0.000000074 0.000000399 12 6 0.000000935 -0.000000572 0.000000785 13 6 0.000000197 -0.000000642 0.000000389 14 6 -0.000000195 -0.000000361 0.000000119 15 6 0.000000778 0.000000441 0.000000057 16 6 0.000000242 0.000000981 -0.000000204 17 6 0.000000831 0.000001331 -0.000000198 18 6 0.000001385 0.000001283 0.000000117 19 6 0.000001487 0.000000810 0.000000404 20 6 0.000000997 0.000000222 0.000000356 21 6 0.000000172 -0.000000207 0.000000195 22 6 -0.000000251 -0.000000100 -0.000000047 23 6 -0.000001038 0.000000128 -0.000000614 24 6 -0.000000788 -0.000000117 -0.000000265 25 6 -0.000000702 -0.000000175 -0.000000244 26 6 -0.000001115 -0.000000098 -0.000000617 27 6 -0.000001185 -0.000000162 -0.000000405 28 6 -0.000000718 -0.000000464 -0.000000192 29 6 -0.000000182 -0.000000414 0.000000120 30 6 -0.000000267 -0.000000586 -0.000000012 31 6 -0.000000735 -0.000000315 0.000000324 32 1 0.000000197 0.000000337 -0.000000065 33 1 0.000001224 -0.000000642 0.000000853 34 1 -0.000000095 0.000000914 -0.000000444 35 1 0.000001544 0.000001580 0.000000136 36 1 0.000000349 -0.000000545 0.000000426 37 1 -0.000001601 0.000000164 -0.000000830 38 1 -0.000001584 0.000000031 -0.000000744 39 1 -0.000001540 -0.000000117 -0.000000671 40 1 0.000000151 -0.000000662 0.000000336 41 1 0.000000133 -0.000000477 0.000000242 42 1 0.000000588 -0.000000847 0.000000618 43 1 -0.000000068 -0.000001037 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001878 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 0.000000376 RMS 0.000000048 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 1.05D-11 DEPred=-3.60D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.65923276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63169 0.36831 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00000 0.00000 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00001 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00001 -0.00001 -0.80588 D53 0.03127 -0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52025 -0.00000 0.00000 0.00000 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 0.00001 0.00002 -0.09141 D76 3.02308 0.00000 0.00001 0.00001 0.00002 3.02310 D77 1.24749 0.00000 0.00001 0.00001 0.00002 1.24751 D78 -1.92119 0.00000 0.00001 0.00001 0.00002 -1.92117 D79 -2.68800 -0.00000 0.00001 0.00001 0.00002 -2.68798 D80 0.42652 0.00000 0.00001 0.00001 0.00002 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 -0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00001 0.00000 -0.00001 -3.14157 D86 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 D87 -0.00065 -0.00000 -0.00001 0.00000 -0.00001 -0.00066 D88 3.14093 -0.00000 -0.00001 0.00000 -0.00001 3.14093 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.564433D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732465 5.276431 7.318772 2 9 0 -1.124403 7.878703 3.771780 3 9 0 3.833932 9.718399 3.960067 4 8 0 3.139079 5.677520 4.877582 5 1 0 3.376415 5.429722 3.957976 6 7 0 5.319149 7.406066 0.969659 7 7 0 4.495494 6.001709 2.519264 8 7 0 4.997229 7.112999 3.110241 9 7 0 2.016846 7.547584 8.471756 10 7 0 -0.447706 9.373967 15.437932 11 6 0 4.708875 6.227696 1.237357 12 6 0 5.478510 7.936206 2.169390 13 6 0 4.933971 7.260244 4.555034 14 6 0 3.530281 6.987451 5.059165 15 6 0 2.380736 8.044582 4.920328 16 6 0 1.044458 7.520394 4.566190 17 6 0 0.090680 8.348032 4.105457 18 6 0 0.283310 9.778589 4.194147 19 6 0 1.558798 10.217521 4.182713 20 6 0 2.589543 9.395962 4.384076 21 6 0 3.039333 7.615316 6.291259 22 6 0 2.290210 6.928043 7.363107 23 6 0 1.089576 5.482285 8.895310 24 6 0 1.332999 6.743725 9.357240 25 6 0 0.942553 7.293528 10.668600 26 6 0 0.246927 6.522302 11.606540 27 6 0 -0.112767 7.051942 12.832770 28 6 0 0.221301 8.374067 13.142940 29 6 0 0.915956 9.154770 12.215122 30 6 0 1.270524 8.614379 10.990996 31 6 0 -0.148953 8.927364 14.412677 32 1 0 4.414243 5.518377 0.477273 33 1 0 5.925161 8.892205 2.399013 34 1 0 0.837596 6.466769 4.694189 35 1 0 -0.579340 10.398791 4.431518 36 1 0 3.646337 8.420481 6.691198 37 1 0 0.579853 4.667484 9.386913 38 1 0 -0.019779 5.495986 11.383273 39 1 0 -0.651445 6.446401 13.552205 40 1 0 1.174700 10.179397 12.455797 41 1 0 1.808541 9.212740 10.266877 42 1 0 5.278490 8.256955 4.810765 43 1 0 5.595321 6.522913 5.016535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952155 5.291978 0.000000 4 O 2.845847 4.923950 4.201590 0.000000 5 H 3.744465 5.127333 4.313012 0.981533 0.000000 6 N 7.596768 7.042346 4.061440 4.797128 4.075560 7 N 5.585305 6.056001 4.040713 2.739821 1.910339 8 N 5.634127 6.204701 2.977175 2.938845 2.485781 9 N 2.562885 5.662761 5.326310 4.204121 5.167976 10 N 9.352203 11.781037 12.255303 11.749457 12.726758 11 C 6.837216 6.570865 4.512613 4.002273 3.132727 12 C 6.900970 6.794809 3.014527 4.231890 3.728310 13 C 4.671552 6.140023 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959442 1.379105 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958883 16 C 3.617379 2.337399 3.602746 2.807238 3.190432 17 C 4.738733 1.344633 3.988857 4.125597 4.397083 18 C 5.668576 2.402003 3.558839 5.043933 5.341883 19 C 5.854861 3.583086 2.339857 4.857132 5.126134 20 C 5.130065 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873791 3.238642 2.400725 3.214755 22 C 1.743808 5.045886 4.663673 2.908990 3.875529 23 C 1.714979 6.074132 7.059234 4.514501 5.441476 24 C 2.543202 6.206800 6.650777 4.946318 5.920660 25 C 3.989234 7.223632 7.697045 6.400945 7.377665 26 C 4.705739 8.068695 9.030515 7.372726 8.335944 27 C 6.079597 9.154697 10.070317 8.703365 9.673054 28 C 6.767562 9.480239 9.959091 9.170656 10.148275 29 C 6.299400 8.779603 8.773722 8.418613 9.386709 30 C 4.984026 7.641595 7.564647 7.034946 8.002511 31 C 8.197106 10.736847 11.213661 10.596730 11.574217 32 H 7.352318 6.863055 5.486967 4.584113 3.633214 33 H 7.406520 7.253140 2.737283 4.923388 4.573320 34 H 3.017637 2.587245 4.482194 2.439953 2.839556 35 H 6.318168 2.661427 4.490231 6.026277 6.368978 36 H 3.733873 5.619296 3.029663 3.327213 4.060542 37 H 2.444696 6.689255 8.096384 5.282412 6.154277 38 H 4.431561 8.051854 9.369304 7.234318 8.165388 39 H 6.775511 9.896055 11.083037 9.497808 10.454977 40 H 7.123146 9.273145 8.914117 9.030782 9.980978 41 H 4.918500 7.250386 6.643325 6.581232 7.521415 42 H 5.267629 6.497662 2.224017 3.351869 3.512604 43 H 4.666440 6.967229 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892126 12.323463 14 C 4.483230 2.890401 2.442540 3.774919 11.368317 15 C 4.964852 3.796134 3.315161 3.604450 10.972117 16 C 5.587584 4.290216 4.232039 4.024887 11.129108 17 C 6.169069 5.236757 5.156548 4.838946 11.391549 18 C 6.433184 5.900215 5.522794 5.126448 11.274786 19 C 5.689309 5.400399 4.755108 5.072894 11.463751 20 C 4.802986 4.316378 3.554086 4.522567 11.463555 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247346 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817433 10.044895 9.751994 3.743086 4.826393 27 C 13.052376 11.344931 10.983777 4.878459 3.505831 28 C 13.233059 11.694413 11.182791 5.072181 2.591208 29 C 12.202726 10.805764 10.184521 4.219928 3.506298 30 C 10.875596 9.433807 8.845833 2.835775 4.827477 31 C 14.592095 13.098993 12.550704 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902433 4.280980 4.497671 4.102292 11.204098 35 H 7.465457 6.981761 6.606083 5.585076 11.054806 36 H 6.046763 4.896586 4.044461 2.566628 9.704416 37 H 10.040464 8.017293 8.055455 3.346257 7.734448 38 H 11.857315 9.960627 9.809594 4.102905 5.626910 39 H 13.960281 12.182550 11.890605 5.843231 3.488282 40 H 12.521949 11.278982 10.552438 4.848529 3.489132 41 H 10.100827 8.806585 8.111355 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954229 12.123271 43 H 4.151318 2.778063 2.083235 5.078777 12.379507 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144346 2.695855 1.567882 0.000000 16 C 5.116654 5.057506 3.898219 2.589665 1.478453 17 C 5.835199 5.739919 4.984262 3.819894 2.449582 18 C 6.398208 5.872318 5.301033 4.368240 2.816614 19 C 5.875101 4.962057 4.502877 3.884361 2.437482 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808821 8.382867 6.024532 4.833312 4.740905 25 C 10.211245 9.655284 7.301248 6.185126 5.972862 26 C 11.292286 10.882480 8.499216 7.339271 7.181637 27 C 12.584960 12.072778 9.697106 8.585156 8.355216 28 C 12.903028 12.175745 9.859107 8.844177 8.507824 29 C 11.977701 11.100384 8.854977 7.920839 7.522773 30 C 10.613764 9.797336 7.528355 6.552863 6.197600 31 C 14.299502 13.511063 11.215549 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195541 5.483788 4.174836 2.766743 2.218538 35 H 7.454255 6.919473 6.345261 5.377747 3.813566 36 H 5.973414 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003703 8.618416 7.404170 7.350338 39 H 13.432660 13.014006 10.621126 9.482157 9.287498 40 H 12.408051 11.373867 9.223646 8.393298 7.924346 41 H 9.942568 8.981509 6.797478 5.919170 5.502508 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892958 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083294 3.661887 2.647708 22 C 3.118576 4.179304 4.711217 4.633630 3.880058 23 C 4.785102 5.670361 6.419441 6.697103 6.157759 24 C 4.862163 5.630132 6.080278 6.236503 5.774568 25 C 6.107475 6.701680 6.966252 7.141164 6.828473 26 C 7.155332 7.721655 8.096190 8.395764 8.118483 27 C 8.360321 8.825375 9.067375 9.361544 9.174821 28 C 8.658347 9.038464 9.058555 9.245154 9.130747 29 C 7.822650 8.191372 8.070033 8.127870 8.011513 30 C 6.521199 6.990967 6.966142 7.000419 6.782483 31 C 10.017839 10.326270 10.263031 10.451463 10.406334 32 H 5.664166 6.313784 7.002083 6.630672 5.798992 33 H 5.513599 6.103216 5.986540 4.899303 3.914152 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397044 4.403370 3.725542 2.718673 37 H 5.620882 6.455966 7.292197 7.671045 7.171174 38 H 7.190511 7.817479 8.373535 8.754019 8.426573 39 H 9.207498 9.664782 9.977500 10.338951 10.161620 40 H 8.326653 8.617261 8.319260 8.282083 8.232147 41 H 5.995472 6.454601 6.286857 6.171629 5.937246 42 H 4.304574 5.236327 5.258080 4.251396 2.951242 43 H 4.680612 5.870451 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911780 33 H 5.010791 6.458562 8.787053 8.609346 9.786124 34 H 2.952530 3.073431 4.322282 4.697465 6.032258 35 H 4.929621 5.373511 6.847098 6.424896 7.131620 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207029 7.351379 43 H 3.057996 4.073609 6.035688 6.087517 7.361245 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926231 13.247791 13.643858 12.776481 11.402043 33 H 11.074174 12.194524 12.175157 11.023477 9.775735 34 H 6.937764 8.214750 8.683259 7.987235 6.667041 35 H 8.197001 9.055391 8.979387 8.022966 7.045060 36 H 6.270539 7.329575 7.304656 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631814 9.740137 9.747513 8.640733 7.374740 43 H 8.487254 9.693073 9.916920 8.980132 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073571 5.610190 6.085547 0.000000 35 H 10.098211 8.024361 6.979213 4.187780 0.000000 36 H 8.618724 6.901069 4.882459 3.961572 5.184226 37 H 6.628427 9.736953 9.759678 5.032446 7.664694 38 H 4.579120 11.772930 11.295731 6.813322 8.525110 39 H 2.673591 14.052626 13.176775 8.982322 9.940499 40 H 2.673766 13.255369 11.196546 8.610448 8.216681 41 H 4.593569 10.783059 8.885527 6.287920 6.415614 42 H 11.050036 5.198643 2.576484 4.789561 6.248636 43 H 11.272336 4.796764 3.545950 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633901 2.243084 0.000000 39 H 8.333148 4.693645 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097640 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882143 10.717043 8.887260 43 H 3.194338 6.906355 8.550980 10.577599 9.394380 41 42 43 41 H 0.000000 42 H 6.536301 0.000000 43 H 7.010061 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981544529 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2752 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3206 1094. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000990 0.000000221 -0.000000558 2 9 0.000000478 0.000001895 -0.000000552 3 9 0.000001350 -0.000000081 0.000000684 4 8 -0.000000470 -0.000000005 -0.000000121 5 1 -0.000000376 0.000000080 -0.000000262 6 7 0.000000826 -0.000000250 0.000000695 7 7 0.000000022 -0.000000312 0.000000047 8 7 0.000000447 -0.000000325 0.000000529 9 7 -0.000000156 -0.000000260 -0.000000107 10 7 -0.000000609 -0.000000547 0.000000032 11 6 0.000000458 0.000000204 -0.000000054 12 6 0.000000896 -0.000000367 0.000000306 13 6 0.000000276 -0.000000673 0.000000452 14 6 0.000000096 -0.000000165 0.000000121 15 6 0.000000180 0.000000282 0.000000136 16 6 0.000000517 0.000000844 -0.000000102 17 6 0.000000958 0.000001271 -0.000000104 18 6 0.000001187 0.000001272 0.000000060 19 6 0.000001594 0.000000886 0.000000333 20 6 0.000001206 0.000000142 0.000000537 21 6 0.000000042 -0.000000259 0.000000147 22 6 -0.000000361 -0.000000124 -0.000000168 23 6 -0.000001251 -0.000000007 -0.000000571 24 6 -0.000000721 -0.000000113 -0.000000248 25 6 -0.000000746 -0.000000230 -0.000000232 26 6 -0.000001217 -0.000000122 -0.000000469 27 6 -0.000001157 -0.000000310 -0.000000527 28 6 -0.000000624 -0.000000399 -0.000000221 29 6 -0.000000176 -0.000000509 0.000000027 30 6 -0.000000236 -0.000000334 0.000000076 31 6 -0.000000717 -0.000000464 -0.000000119 32 1 0.000000206 0.000000296 0.000000010 33 1 0.000001230 -0.000000682 0.000000860 34 1 -0.000000095 0.000001083 -0.000000423 35 1 0.000001488 0.000001607 0.000000044 36 1 0.000000371 -0.000000584 0.000000368 37 1 -0.000001586 0.000000161 -0.000000789 38 1 -0.000001560 0.000000047 -0.000000747 39 1 -0.000001516 -0.000000128 -0.000000646 40 1 0.000000170 -0.000000645 0.000000346 41 1 0.000000101 -0.000000498 0.000000256 42 1 0.000000606 -0.000000870 0.000000617 43 1 -0.000000141 -0.000001030 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 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 0.000000067 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= -1.50D-11 DEPred=-7.56D-12 R= 1.98D+00 Trust test= 1.98D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.03028776D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55822 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00001 0.00001 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54915 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 -0.00000 1.87390 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 -0.00000 2.00510 A23 2.00651 0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00001 0.00001 2.08078 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12840 A41 2.05355 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00001 0.00001 2.14654 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00001 -0.00001 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00001 0.00001 -3.12955 D19 0.01006 -0.00000 0.00000 0.00001 0.00001 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00001 -0.00001 -0.87106 D21 -3.02768 -0.00000 0.00000 -0.00001 -0.00001 -3.02769 D22 1.18540 -0.00000 0.00000 -0.00001 -0.00001 1.18539 D23 2.25190 -0.00000 0.00000 -0.00002 -0.00002 2.25188 D24 0.09527 -0.00000 0.00000 -0.00002 -0.00002 0.09525 D25 -1.97484 -0.00000 0.00000 -0.00002 -0.00002 -1.97486 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14990 D31 -1.35012 -0.00000 0.00000 0.00001 0.00001 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00001 0.00001 -3.01867 D34 0.76449 -0.00000 0.00000 0.00001 0.00001 0.76450 D35 -0.54406 -0.00000 0.00000 0.00001 0.00001 -0.54405 D36 -0.92360 -0.00000 0.00000 0.00001 0.00001 -0.92360 D37 2.85957 -0.00000 0.00000 0.00001 0.00001 2.85957 D38 1.55102 -0.00000 0.00000 0.00001 0.00001 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00001 -0.00001 2.45039 D42 -0.07508 0.00000 0.00000 -0.00001 -0.00001 -0.07509 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 0.00000 0.00000 0.00001 0.00001 -2.36161 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00002 0.00002 -2.85302 D48 0.30298 0.00000 0.00000 0.00002 0.00002 0.30300 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25771 D50 2.89831 -0.00000 0.00000 0.00001 0.00001 2.89832 D51 2.32127 0.00000 0.00000 0.00002 0.00002 2.32129 D52 -0.80588 0.00000 0.00000 0.00002 0.00002 -0.80586 D53 0.03128 -0.00000 0.00000 -0.00003 -0.00003 0.03126 D54 3.04262 -0.00000 0.00000 -0.00002 -0.00002 3.04260 D55 -2.52024 0.00000 0.00000 -0.00002 -0.00002 -2.52026 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00001 0.49108 D57 1.19205 -0.00000 0.00000 -0.00003 -0.00003 1.19202 D58 -2.07980 -0.00000 0.00000 -0.00003 -0.00003 -2.07983 D59 -0.21469 -0.00000 0.00000 -0.00001 -0.00001 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00001 -0.00001 -2.56661 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 0.00000 -0.00001 -0.00001 0.46907 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00001 -0.00001 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00001 0.00001 2.69570 D73 2.76664 -0.00000 0.00000 0.00001 0.00001 2.76665 D74 -0.24019 0.00000 0.00000 0.00001 0.00001 -0.24018 D75 -0.09141 -0.00000 0.00000 -0.00005 -0.00005 -0.09146 D76 3.02310 -0.00000 0.00000 -0.00005 -0.00005 3.02305 D77 1.24751 -0.00000 0.00000 -0.00004 -0.00004 1.24746 D78 -1.92117 -0.00000 0.00000 -0.00005 -0.00005 -1.92121 D79 -2.68798 -0.00000 0.00000 -0.00004 -0.00004 -2.68802 D80 0.42654 -0.00000 0.00000 -0.00004 -0.00004 0.42649 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14154 D86 0.00001 0.00000 0.00000 0.00002 0.00002 0.00004 D87 -0.00066 0.00000 0.00000 0.00002 0.00002 -0.00064 D88 3.14093 -0.00000 0.00000 0.00002 0.00002 3.14094 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.136382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732371 5.276467 7.318745 2 9 0 -1.124385 7.878667 3.771638 3 9 0 3.833932 9.718410 3.960097 4 8 0 3.139069 5.677531 4.877597 5 1 0 3.376422 5.429726 3.957997 6 7 0 5.319180 7.406065 0.969696 7 7 0 4.495529 6.001703 2.519299 8 7 0 4.997242 7.113003 3.110277 9 7 0 2.016815 7.547598 8.471758 10 7 0 -0.447579 9.373920 15.438006 11 6 0 4.708921 6.227688 1.237393 12 6 0 5.478520 7.936214 2.169426 13 6 0 4.933960 7.260256 4.555068 14 6 0 3.530262 6.987464 5.059176 15 6 0 2.380711 8.044588 4.920308 16 6 0 1.044449 7.520387 4.566136 17 6 0 0.090682 8.348010 4.105352 18 6 0 0.283298 9.778569 4.194022 19 6 0 1.558784 10.217514 4.182634 20 6 0 2.589526 9.395965 4.384051 21 6 0 3.039284 7.615336 6.291254 22 6 0 2.290154 6.928065 7.363097 23 6 0 1.089498 5.482315 8.895291 24 6 0 1.332958 6.743741 9.357238 25 6 0 0.942544 7.293532 10.668612 26 6 0 0.246935 6.522300 11.606559 27 6 0 -0.112726 7.051927 12.832804 28 6 0 0.221359 8.374046 13.142982 29 6 0 0.915998 9.154756 12.215157 30 6 0 1.270533 8.614377 10.991016 31 6 0 -0.148858 8.927329 14.412737 32 1 0 4.414308 5.518360 0.477309 33 1 0 5.925155 8.892221 2.399049 34 1 0 0.837588 6.466763 4.694146 35 1 0 -0.579368 10.398769 4.431343 36 1 0 3.646276 8.420509 6.691196 37 1 0 0.579761 4.667519 9.386887 38 1 0 -0.019782 5.495988 11.383286 39 1 0 -0.651390 6.446381 13.552245 40 1 0 1.174756 10.179377 12.455840 41 1 0 1.808537 9.212742 10.266893 42 1 0 5.278475 8.256969 4.810800 43 1 0 5.595301 6.522928 5.016583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245423 0.000000 3 F 5.952136 5.291983 0.000000 4 O 2.845849 4.923940 4.201589 0.000000 5 H 3.744465 5.127310 4.313019 0.981533 0.000000 6 N 7.596762 7.042284 4.061452 4.797124 4.075557 7 N 5.585310 6.055971 4.040732 2.739825 1.910343 8 N 5.634133 6.204673 2.977185 2.938845 2.485781 9 N 2.562885 5.662850 5.326296 4.204117 5.167973 10 N 9.352203 11.781256 12.255301 11.749450 12.726754 11 C 6.837215 6.570814 4.512633 4.002273 3.132727 12 C 6.900968 6.794759 3.014531 4.231887 3.728308 13 C 4.671563 6.140012 2.758002 2.414680 2.476542 14 C 3.356423 4.910981 2.959435 1.379104 1.913847 15 C 3.719588 3.692245 2.415686 2.485939 2.958883 16 C 3.617356 2.337399 3.602749 2.807233 3.190423 17 C 4.738714 1.344633 3.988861 4.125589 4.397065 18 C 5.668564 2.402001 3.558839 5.043928 5.341869 19 C 5.854850 3.583088 2.339856 4.857131 5.126128 20 C 5.130048 4.058372 1.353608 3.791086 4.065929 21 C 2.869506 4.873803 3.238623 2.400723 3.214753 22 C 1.743808 5.045919 4.663656 2.908987 3.875527 23 C 1.714980 6.074175 7.059218 4.514500 5.441475 24 C 2.543202 6.206892 6.650763 4.946314 5.920657 25 C 3.989234 7.223768 7.697034 6.400941 7.377662 26 C 4.705738 8.068843 9.030507 7.372721 8.335941 27 C 6.079596 9.154872 10.070311 8.703359 9.673050 28 C 6.767562 9.480428 9.959085 9.170650 10.148271 29 C 6.299400 8.779783 8.773714 8.418606 9.386705 30 C 4.984026 7.641749 7.564637 7.034941 8.002508 31 C 8.197105 10.737054 11.213657 10.596724 11.574213 32 H 7.352315 6.863000 5.486991 4.584114 3.633215 33 H 7.406518 7.253089 2.737274 4.923383 4.573317 34 H 3.017608 2.587244 4.482199 2.439950 2.839550 35 H 6.318164 2.661422 4.490231 6.026276 6.368965 36 H 3.733879 5.619308 3.029631 3.327211 4.060540 37 H 2.444696 6.689290 8.096368 5.282412 6.154277 38 H 4.431560 8.051987 9.369295 7.234313 8.165385 39 H 6.775511 9.896234 11.083032 9.497802 10.454973 40 H 7.123146 9.273332 8.914110 9.030776 9.980975 41 H 4.918500 7.250526 6.643312 6.581227 7.521412 42 H 5.267640 6.497660 2.224008 3.351868 3.512603 43 H 4.666459 6.967217 3.798644 2.601364 2.690561 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197961 6.630654 6.149577 0.000000 10 N 15.699043 14.237245 13.664945 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831068 15.431969 12 C 1.321287 2.197956 1.339591 7.200959 14.602769 13 C 3.608953 2.433214 1.453653 4.892113 12.323429 14 C 4.483224 2.890405 2.442539 3.774915 11.368311 15 C 4.964841 3.796140 3.315162 3.604471 10.972161 16 C 5.587555 4.290209 4.232028 4.024937 11.129209 17 C 6.169018 5.236735 5.156525 4.839023 11.391719 18 C 6.433129 5.900195 5.522772 5.126532 11.274976 19 C 5.689270 5.400390 4.755096 5.072951 11.463880 20 C 4.802971 4.316383 3.554084 4.522588 11.463612 21 C 5.793159 4.353401 3.768892 2.409280 9.945547 22 C 7.090773 5.402241 5.044701 1.299101 8.870261 23 C 9.187277 7.247349 7.169100 2.303191 7.766230 24 C 9.310182 7.570329 7.251748 1.377650 6.860313 25 C 10.641267 8.983531 8.579137 2.458613 5.385868 26 C 11.817426 10.044893 9.751983 3.743086 4.826393 27 C 13.052369 11.344927 10.983763 4.878459 3.505831 28 C 13.233051 11.694408 11.182775 5.072181 2.591208 29 C 12.202718 10.805760 10.184505 4.219928 3.506299 30 C 10.875588 9.433804 8.845820 2.835775 4.827477 31 C 14.592087 13.098987 12.550686 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196473 33 H 2.149166 3.226977 2.128963 7.345810 14.520956 34 H 5.902413 4.280978 4.497665 4.102332 11.204184 35 H 7.465396 6.981739 6.606062 5.585185 11.055058 36 H 6.046756 4.896588 4.044461 2.566616 9.704397 37 H 10.040459 8.017297 8.055456 3.346257 7.734448 38 H 11.857308 9.960624 9.809584 4.102905 5.626911 39 H 13.960274 12.182546 11.890590 5.843231 3.488283 40 H 12.521941 11.278977 10.552421 4.848529 3.489133 41 H 10.100819 8.806583 8.111343 2.457355 5.644152 42 H 3.934434 3.309109 2.068702 4.954215 12.123233 43 H 4.151322 2.778057 2.083235 5.078754 12.379443 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538651 0.000000 14 C 4.070936 3.611992 1.516216 0.000000 15 C 4.720758 4.144336 2.695860 1.567885 0.000000 16 C 5.116635 5.057481 3.898216 2.589664 1.478452 17 C 5.835159 5.739876 4.984255 3.819892 2.449581 18 C 6.398167 5.872273 5.301029 4.368241 2.816615 19 C 5.875076 4.962023 4.502877 3.884363 2.437485 20 C 4.942800 3.921954 3.175984 2.672387 1.468807 21 C 5.500433 4.800239 2.594267 1.467412 1.580338 22 C 6.623082 6.177075 3.871059 2.617145 2.687386 23 C 8.502893 8.397760 6.064528 4.789423 4.902342 24 C 8.808820 8.382858 6.024520 4.833309 4.740921 25 C 10.211244 9.655272 7.301229 6.185122 5.972889 26 C 11.292286 10.882468 8.499195 7.339267 7.181665 27 C 12.584959 12.072763 9.697080 8.585151 8.355249 28 C 12.903027 12.175728 9.859078 8.844171 8.507861 29 C 11.977700 11.100367 8.854949 7.920833 7.522810 30 C 10.613763 9.797321 7.528332 6.552858 6.197633 31 C 14.299502 13.511045 11.215517 10.236606 9.863273 32 H 1.080588 3.137168 4.464566 4.892168 5.500690 33 H 3.150937 1.079888 2.879964 4.054613 4.431513 34 H 5.195529 5.483771 4.174835 2.766743 2.218538 35 H 7.454209 6.919426 6.345263 5.377753 3.813570 36 H 5.973411 4.902863 2.750884 2.174987 2.208850 37 H 9.268136 9.315253 7.001987 5.728585 5.882036 38 H 11.217627 11.003692 8.618397 7.404166 7.350361 39 H 13.432660 13.013991 10.621099 9.482152 9.287532 40 H 12.408050 11.373850 9.223616 8.393292 7.924386 41 H 9.942567 8.981495 6.797457 5.919165 5.502539 42 H 4.148687 2.668287 1.085138 2.174760 2.907600 43 H 3.892957 3.180773 1.092713 2.117073 3.557852 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446188 0.000000 19 C 2.772383 2.378306 1.348950 0.000000 20 C 2.436844 2.723986 2.345460 1.333395 0.000000 21 C 2.639018 3.742891 4.083309 3.661897 2.647705 22 C 3.118592 4.179333 4.711250 4.633651 3.880060 23 C 4.785117 5.670393 6.419477 6.697124 6.157761 24 C 4.862209 5.630207 6.080359 6.236555 5.774585 25 C 6.107541 6.701789 6.966371 7.141242 6.828504 26 C 7.155401 7.721771 8.096315 8.395845 8.118516 27 C 8.360401 8.825510 9.067522 9.361641 9.174862 28 C 8.658435 9.038613 9.058720 9.245265 9.130794 29 C 7.822735 8.191516 8.070196 8.127980 8.011560 30 C 6.521274 6.991093 6.966283 7.000515 6.782522 31 C 10.017935 10.326431 10.263211 10.451585 10.406387 32 H 5.664147 6.313743 7.002041 6.630648 5.798990 33 H 5.513572 6.103171 5.986492 4.899262 3.914129 34 H 1.081342 2.107994 3.394910 3.853557 3.427195 35 H 3.307572 2.181937 1.088652 2.160186 3.324115 36 H 3.477874 4.397055 4.403388 3.725552 2.718668 37 H 5.620892 6.455992 7.292226 7.671061 7.171173 38 H 7.190571 7.817580 8.373642 8.754089 8.426600 39 H 9.207580 9.664919 9.977648 10.339049 10.161661 40 H 8.326742 8.617411 8.319434 8.282202 8.232198 41 H 5.995542 6.454717 6.286992 6.171722 5.937284 42 H 4.304578 5.236329 5.258086 4.251404 2.951250 43 H 4.680607 5.870443 6.284360 5.535243 4.205844 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588321 2.539050 1.474583 0.000000 26 C 6.102820 4.727193 3.023650 2.507574 1.399434 27 C 7.283164 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128568 3.772884 2.484433 1.398625 31 C 8.822928 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050860 9.478892 10.911784 33 H 5.010782 6.458553 8.787046 8.609333 9.786106 34 H 2.952531 3.073442 4.322293 4.697503 6.032313 35 H 4.929646 5.373558 6.847150 6.425002 7.131776 36 H 1.084757 2.125537 4.475280 3.907783 4.939644 37 H 4.931716 3.482993 1.079533 2.208820 2.944550 38 H 6.307005 4.852686 2.724116 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726088 4.039109 2.673876 2.143523 42 H 2.759966 4.148526 6.475283 6.207017 7.351358 43 H 3.058000 4.073606 6.035686 6.087496 7.361210 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247797 13.643864 12.776487 11.402047 33 H 11.074157 12.194504 12.175134 11.023454 9.775715 34 H 6.937825 8.214820 8.683334 7.987306 6.667103 35 H 8.197165 9.055587 8.979606 8.023182 7.045247 36 H 6.270527 7.329561 7.304639 6.205456 4.916319 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631791 9.740109 9.747481 8.640702 7.374715 43 H 8.487214 9.693025 9.916867 8.980082 7.666266 31 32 33 34 35 31 C 0.000000 32 H 15.054557 0.000000 33 H 13.461929 4.166375 0.000000 34 H 10.073652 5.610179 6.085528 0.000000 35 H 10.098450 8.024311 6.979163 4.187779 0.000000 36 H 8.618706 6.901067 4.882451 3.961573 5.184257 37 H 6.628426 9.736953 9.759673 5.032452 7.664739 38 H 4.579120 11.772934 11.295715 6.813375 8.525251 39 H 2.673591 14.052632 13.176754 8.982394 9.940695 40 H 2.673766 13.255375 11.196522 8.610521 8.216912 41 H 4.593569 10.783063 8.885507 6.287977 6.415792 42 H 11.050001 5.198644 2.576486 4.789564 6.248650 43 H 11.272276 4.796760 3.545961 4.768958 7.313767 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633891 2.243083 0.000000 39 H 8.333134 4.693644 2.450829 0.000000 40 H 6.514073 6.336645 4.950902 4.297927 0.000000 41 H 4.097624 4.789923 4.289913 4.949499 2.475389 42 H 2.495337 7.476807 8.882123 10.717015 8.887227 43 H 3.194345 6.906355 8.550945 10.577549 9.394327 41 42 43 41 H 0.000000 42 H 6.536277 0.000000 43 H 7.010024 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201942 0.0637634 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3965019334 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000060 0.000036 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1155 225. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 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 -0.000001071 -0.000000106 -0.000000394 2 9 0.000000634 0.000001871 -0.000000403 3 9 0.000001243 -0.000000139 0.000000693 4 8 -0.000000311 0.000000068 -0.000000482 5 1 -0.000000423 -0.000000018 -0.000000084 6 7 0.000000975 0.000000060 0.000000065 7 7 0.000000052 0.000000091 0.000000085 8 7 0.000000291 -0.000000412 0.000000075 9 7 -0.000000339 -0.000000266 -0.000000036 10 7 -0.000000571 -0.000000768 -0.000000646 11 6 0.000000266 -0.000000183 0.000000588 12 6 0.000000974 -0.000000675 0.000000964 13 6 0.000000134 -0.000000633 0.000000418 14 6 -0.000000357 -0.000000487 0.000000088 15 6 0.000001151 0.000000586 0.000000041 16 6 0.000000091 0.000001062 -0.000000250 17 6 0.000000747 0.000001392 -0.000000272 18 6 0.000001453 0.000001280 0.000000163 19 6 0.000001390 0.000000735 0.000000427 20 6 0.000001035 0.000000286 0.000000265 21 6 0.000000230 -0.000000214 0.000000242 22 6 -0.000000221 -0.000000080 -0.000000032 23 6 -0.000000950 0.000000180 -0.000000656 24 6 -0.000000838 -0.000000144 -0.000000231 25 6 -0.000000672 -0.000000130 -0.000000248 26 6 -0.000001069 -0.000000084 -0.000000674 27 6 -0.000001189 -0.000000034 -0.000000319 28 6 -0.000000760 -0.000000513 -0.000000204 29 6 -0.000000219 -0.000000388 0.000000207 30 6 -0.000000286 -0.000000706 -0.000000046 31 6 -0.000000722 -0.000000265 0.000000485 32 1 0.000000190 0.000000357 -0.000000096 33 1 0.000001217 -0.000000614 0.000000860 34 1 -0.000000108 0.000000798 -0.000000458 35 1 0.000001596 0.000001560 0.000000176 36 1 0.000000336 -0.000000526 0.000000444 37 1 -0.000001608 0.000000159 -0.000000843 38 1 -0.000001588 0.000000009 -0.000000741 39 1 -0.000001538 -0.000000110 -0.000000686 40 1 0.000000133 -0.000000672 0.000000326 41 1 0.000000145 -0.000000457 0.000000229 42 1 0.000000584 -0.000000831 0.000000612 43 1 -0.000000029 -0.000001040 0.000000350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001871 RMS 0.000000671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000600 RMS 0.000000090 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= 5.28D-11 DEPred=-4.14D-11 R=-1.28D+00 Trust test=-1.28D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.30336042D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45853 0.54147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55822 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54915 -0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87390 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00510 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12707 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08078 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 -0.00000 0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12840 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11364 0.00000 0.00000 -0.00000 0.00000 2.11364 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14654 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 0.00000 1.92988 A48 1.94074 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00001 0.01007 D20 -0.87106 0.00000 0.00001 -0.00000 0.00001 -0.87105 D21 -3.02769 0.00000 0.00001 -0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00001 -0.00000 0.00001 1.18539 D23 2.25188 0.00000 0.00001 0.00000 0.00001 2.25189 D24 0.09525 0.00000 0.00001 0.00000 0.00001 0.09526 D25 -1.97486 0.00000 0.00001 0.00000 0.00001 -1.97485 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14990 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01867 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76450 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54405 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00001 -0.00000 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45039 0.00000 0.00001 0.00000 0.00001 2.45040 D42 -0.07509 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00001 0.00000 -0.00001 0.10047 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67370 D45 -2.36161 -0.00000 -0.00001 0.00000 -0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85302 -0.00000 -0.00001 0.00000 -0.00001 -2.85304 D48 0.30300 -0.00000 -0.00001 0.00000 -0.00001 0.30299 D49 -0.25771 -0.00000 -0.00001 0.00000 -0.00001 -0.25772 D50 2.89832 0.00000 -0.00001 -0.00000 -0.00001 2.89831 D51 2.32129 -0.00000 -0.00001 0.00000 -0.00001 2.32128 D52 -0.80586 -0.00000 -0.00001 0.00000 -0.00001 -0.80587 D53 0.03126 -0.00000 0.00001 -0.00000 0.00001 0.03127 D54 3.04260 0.00000 0.00001 -0.00000 0.00001 3.04261 D55 -2.52026 -0.00000 0.00001 -0.00000 0.00001 -2.52025 D56 0.49108 0.00000 0.00001 -0.00000 0.00001 0.49109 D57 1.19202 0.00000 0.00002 -0.00000 0.00002 1.19204 D58 -2.07983 0.00000 0.00001 -0.00000 0.00001 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56661 0.00000 0.00001 -0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 -0.00000 0.00000 -2.84883 D68 0.46907 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69570 D73 2.76665 0.00000 -0.00000 0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 0.00000 -0.00000 -0.24018 D75 -0.09146 0.00000 0.00003 -0.00000 0.00003 -0.09143 D76 3.02305 0.00000 0.00003 -0.00000 0.00003 3.02308 D77 1.24746 0.00000 0.00002 -0.00000 0.00002 1.24748 D78 -1.92121 0.00000 0.00002 -0.00000 0.00002 -1.92119 D79 -2.68802 0.00000 0.00002 -0.00000 0.00002 -2.68800 D80 0.42649 0.00000 0.00002 -0.00000 0.00002 0.42651 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14002 0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14154 -0.00000 -0.00001 -0.00001 -0.00002 -3.14156 D86 0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 D87 -0.00064 -0.00000 -0.00001 -0.00001 -0.00002 -0.00066 D88 3.14094 0.00000 -0.00001 -0.00001 -0.00002 3.14093 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.545190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732418 5.276449 7.318758 2 9 0 -1.124396 7.878679 3.771708 3 9 0 3.833928 9.718405 3.960080 4 8 0 3.139075 5.677526 4.877589 5 1 0 3.376421 5.429724 3.957987 6 7 0 5.319167 7.406066 0.969678 7 7 0 4.495513 6.001707 2.519282 8 7 0 4.997236 7.113003 3.110260 9 7 0 2.016830 7.547591 8.471756 10 7 0 -0.447638 9.373943 15.437971 11 6 0 4.708902 6.227692 1.237376 12 6 0 5.478516 7.936211 2.169409 13 6 0 4.933965 7.260252 4.555051 14 6 0 3.530271 6.987458 5.059170 15 6 0 2.380722 8.044585 4.920317 16 6 0 1.044453 7.520388 4.566163 17 6 0 0.090679 8.348018 4.105403 18 6 0 0.283301 9.778575 4.194083 19 6 0 1.558787 10.217515 4.182672 20 6 0 2.589532 9.395963 4.384062 21 6 0 3.039307 7.615326 6.291256 22 6 0 2.290181 6.928054 7.363102 23 6 0 1.089537 5.482300 8.895300 24 6 0 1.332978 6.743733 9.357239 25 6 0 0.942548 7.293531 10.668606 26 6 0 0.246923 6.522304 11.606546 27 6 0 -0.112754 7.051938 12.832784 28 6 0 0.221332 8.374057 13.142962 29 6 0 0.915986 9.154760 12.215143 30 6 0 1.270537 8.614376 10.991009 31 6 0 -0.148902 8.927346 14.412708 32 1 0 4.414281 5.518368 0.477292 33 1 0 5.925157 8.892216 2.399032 34 1 0 0.837593 6.466764 4.694167 35 1 0 -0.579358 10.398775 4.431430 36 1 0 3.646305 8.420496 6.691196 37 1 0 0.579807 4.667502 9.386900 38 1 0 -0.019796 5.495993 11.383273 39 1 0 -0.651431 6.446397 13.552220 40 1 0 1.174744 10.179382 12.455825 41 1 0 1.808553 9.212736 10.266891 42 1 0 5.278480 8.256965 4.810782 43 1 0 5.595311 6.522925 5.016560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245432 0.000000 3 F 5.952146 5.291980 0.000000 4 O 2.845849 4.923945 4.201589 0.000000 5 H 3.744466 5.127322 4.313016 0.981533 0.000000 6 N 7.596766 7.042318 4.061447 4.797126 4.075559 7 N 5.585308 6.055987 4.040723 2.739823 1.910341 8 N 5.634131 6.204688 2.977180 2.938845 2.485782 9 N 2.562885 5.662806 5.326303 4.204119 5.167975 10 N 9.352203 11.781150 12.255302 11.749454 12.726756 11 C 6.837217 6.570841 4.512624 4.002273 3.132727 12 C 6.900970 6.794786 3.014529 4.231889 3.728310 13 C 4.671558 6.140017 2.758004 2.414681 2.476543 14 C 3.356421 4.910983 2.959439 1.379104 1.913847 15 C 3.719596 3.692246 2.415686 2.485939 2.958884 16 C 3.617367 2.337399 3.602747 2.807236 3.190428 17 C 4.738722 1.344633 3.988859 4.125593 4.397075 18 C 5.668569 2.402002 3.558839 5.043931 5.341876 19 C 5.854855 3.583087 2.339856 4.857132 5.126132 20 C 5.130056 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873797 3.238633 2.400724 3.214755 22 C 1.743808 5.045902 4.663665 2.908989 3.875528 23 C 1.714979 6.074152 7.059226 4.514501 5.441476 24 C 2.543202 6.206846 6.650771 4.946317 5.920659 25 C 3.989234 7.223700 7.697039 6.400943 7.377664 26 C 4.705739 8.068764 9.030510 7.372724 8.335943 27 C 6.079597 9.154781 10.070314 8.703363 9.673052 28 C 6.767562 9.480336 9.959088 9.170654 10.148273 29 C 6.299400 8.779700 8.773719 8.418609 9.386707 30 C 4.984026 7.641679 7.564643 7.034944 8.002510 31 C 8.197106 10.736954 11.213659 10.596727 11.574216 32 H 7.352318 6.863030 5.486979 4.584113 3.633214 33 H 7.406520 7.253116 2.737280 4.923386 4.573319 34 H 3.017622 2.587245 4.482197 2.439951 2.839553 35 H 6.318165 2.661425 4.490231 6.026276 6.368973 36 H 3.733876 5.619302 3.029648 3.327212 4.060541 37 H 2.444696 6.689271 8.096376 5.282413 6.154277 38 H 4.431561 8.051909 9.369298 7.234317 8.165387 39 H 6.775511 9.896137 11.083033 9.497806 10.454976 40 H 7.123146 9.273250 8.914115 9.030779 9.980977 41 H 4.918499 7.250468 6.643321 6.581229 7.521414 42 H 5.267635 6.497660 2.224012 3.351869 3.512603 43 H 4.666451 6.967223 3.798647 2.601367 2.690565 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630654 6.149580 0.000000 10 N 15.699047 14.237248 13.664954 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431970 12 C 1.321287 2.197956 1.339590 7.200964 14.602777 13 C 3.608953 2.433214 1.453653 4.892119 12.323444 14 C 4.483227 2.890403 2.442540 3.774917 11.368314 15 C 4.964848 3.796137 3.315162 3.604461 10.972139 16 C 5.587571 4.290213 4.232034 4.024912 11.129160 17 C 6.169046 5.236747 5.156536 4.838985 11.391637 18 C 6.433159 5.900206 5.522783 5.126490 11.274884 19 C 5.689291 5.400395 4.755102 5.072922 11.463817 20 C 4.802980 4.316381 3.554085 4.522578 11.463585 21 C 5.793163 4.353399 3.768892 2.409280 9.945547 22 C 7.090777 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310186 7.570329 7.251751 1.377650 6.860313 25 C 10.641271 8.983532 8.579142 2.458612 5.385868 26 C 11.817430 10.044894 9.751989 3.743086 4.826393 27 C 13.052373 11.344929 10.983770 4.878459 3.505831 28 C 13.233056 11.694410 11.182783 5.072181 2.591208 29 C 12.202722 10.805761 10.184512 4.219928 3.506298 30 C 10.875592 9.433805 8.845825 2.835775 4.827477 31 C 14.592092 13.098990 12.550694 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196469 33 H 2.149166 3.226977 2.128962 7.345817 14.520968 34 H 5.902425 4.280979 4.497668 4.102313 11.204143 35 H 7.465429 6.981751 6.606072 5.585131 11.054934 36 H 6.046760 4.896587 4.044461 2.566621 9.704405 37 H 10.040463 8.017296 8.055456 3.346257 7.734448 38 H 11.857312 9.960627 9.809591 4.102905 5.626911 39 H 13.960278 12.182549 11.890598 5.843231 3.488282 40 H 12.521945 11.278979 10.552427 4.848529 3.489133 41 H 10.100823 8.806583 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954221 12.123250 43 H 4.151319 2.778060 2.083235 5.078765 12.379473 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720760 4.144342 2.695857 1.567883 0.000000 16 C 5.116646 5.057495 3.898217 2.589664 1.478453 17 C 5.835181 5.739899 4.984258 3.819893 2.449582 18 C 6.398190 5.872297 5.301031 4.368240 2.816614 19 C 5.875090 4.962041 4.502877 3.884362 2.437484 20 C 4.942803 3.921963 3.175983 2.672387 1.468807 21 C 5.500434 4.800242 2.594265 1.467412 1.580338 22 C 6.623083 6.177079 3.871059 2.617146 2.687384 23 C 8.502894 8.397763 6.064528 4.789423 4.902341 24 C 8.808821 8.382863 6.024526 4.833311 4.740913 25 C 10.211245 9.655278 7.301238 6.185124 5.972876 26 C 11.292287 10.882475 8.499207 7.339269 7.181650 27 C 12.584960 12.072771 9.697094 8.585153 8.355232 28 C 12.903028 12.175736 9.859091 8.844174 8.507843 29 C 11.977700 11.100375 8.854961 7.920835 7.522794 30 C 10.613764 9.797328 7.528341 6.552860 6.197619 31 C 14.299503 13.511054 11.215532 10.236609 9.863253 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079888 2.879963 4.054617 4.431521 34 H 5.195536 5.483780 4.174835 2.766743 2.218538 35 H 7.454234 6.919451 6.345262 5.377750 3.813568 36 H 5.973413 4.902866 2.750882 2.174988 2.208851 37 H 9.268137 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618409 7.404169 7.350347 39 H 13.432661 13.013999 10.621114 9.482155 9.287513 40 H 12.408051 11.373857 9.223627 8.393294 7.924369 41 H 9.942568 8.981501 6.797463 5.919166 5.502527 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892957 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378305 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639016 3.742886 4.083302 3.661892 2.647707 22 C 3.118584 4.179319 4.711233 4.633641 3.880059 23 C 4.785109 5.670376 6.419458 6.697113 6.157760 24 C 4.862186 5.630170 6.080318 6.236529 5.774577 25 C 6.107509 6.701735 6.966312 7.141203 6.828489 26 C 7.155363 7.721709 8.096248 8.395801 8.118497 27 C 8.360359 8.825439 9.067445 9.361590 9.174840 28 C 8.658392 9.038540 9.058639 9.245210 9.130771 29 C 7.822697 8.191450 8.070120 8.127929 8.011539 30 C 6.521241 6.991036 6.966218 7.000471 6.782505 31 C 10.017889 10.326353 10.263123 10.451525 10.406362 32 H 5.664158 6.313766 7.002064 6.630662 5.798992 33 H 5.513587 6.103195 5.986517 4.899284 3.914142 34 H 1.081342 2.107994 3.394911 3.853555 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397050 4.403379 3.725547 2.718671 37 H 5.620887 6.455978 7.292211 7.671052 7.171173 38 H 7.190535 7.817521 8.373579 8.754048 8.426583 39 H 9.207535 9.664845 9.977568 10.338995 10.161638 40 H 8.326704 8.617345 8.319357 8.282150 8.232176 41 H 5.995514 6.454669 6.286936 6.171684 5.937270 42 H 4.304575 5.236327 5.258082 4.251399 2.951245 43 H 4.680610 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331663 7.342574 9.050861 9.478893 10.911783 33 H 5.010787 6.458558 8.787050 8.609340 9.786115 34 H 2.952530 3.073437 4.322287 4.697484 6.032286 35 H 4.929633 5.373534 6.847122 6.424948 7.131698 36 H 1.084757 2.125538 4.475280 3.907787 4.939649 37 H 4.931716 3.482993 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650178 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148526 6.475283 6.207022 7.351368 43 H 3.057997 4.073607 6.035688 6.087507 7.361227 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247795 13.643862 12.776485 11.402046 33 H 11.074166 12.194514 12.175144 11.023464 9.775723 34 H 6.937792 8.214784 8.683299 7.987275 6.667076 35 H 8.197077 9.055484 8.979498 8.023081 7.045160 36 H 6.270534 7.329568 7.304647 6.205463 4.916325 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631803 9.740123 9.747496 8.640715 7.374724 43 H 8.487236 9.693050 9.916892 8.980103 7.666283 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461941 4.166375 0.000000 34 H 10.073613 5.610186 6.085538 0.000000 35 H 10.098333 8.024339 6.979189 4.187780 0.000000 36 H 8.618714 6.901069 4.882455 3.961573 5.184242 37 H 6.628427 9.736954 9.759676 5.032449 7.664715 38 H 4.579120 11.772933 11.295724 6.813343 8.525169 39 H 2.673591 14.052630 13.176765 8.982355 9.940589 40 H 2.673766 13.255373 11.196532 8.610490 8.216808 41 H 4.593569 10.783062 8.885515 6.287955 6.415716 42 H 11.050017 5.198644 2.576485 4.789562 6.248642 43 H 11.272304 4.796762 3.545954 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333141 4.693645 2.450829 0.000000 40 H 6.514080 6.336646 4.950902 4.297927 0.000000 41 H 4.097629 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882135 10.717030 8.887239 43 H 3.194341 6.906356 8.550968 10.577577 9.394348 41 42 43 41 H 0.000000 42 H 6.536284 0.000000 43 H 7.010036 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201952 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3972598229 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3398 2653. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001082 0.000000007 -0.000000555 2 9 0.000000559 0.000001883 -0.000000513 3 9 0.000001445 -0.000000079 0.000000664 4 8 -0.000000448 0.000000008 -0.000000240 5 1 -0.000000374 0.000000058 -0.000000207 6 7 0.000000924 -0.000000079 0.000000351 7 7 0.000000120 -0.000000043 0.000000092 8 7 0.000000347 -0.000000411 0.000000294 9 7 -0.000000236 -0.000000303 0.000000089 10 7 -0.000000631 -0.000000537 0.000000032 11 6 0.000000317 -0.000000078 0.000000245 12 6 0.000000878 -0.000000468 0.000000759 13 6 0.000000293 -0.000000654 0.000000317 14 6 0.000000052 -0.000000333 0.000000077 15 6 0.000000465 0.000000309 0.000000139 16 6 0.000000309 0.000000878 -0.000000139 17 6 0.000000887 0.000001391 -0.000000165 18 6 0.000001364 0.000001275 0.000000086 19 6 0.000001440 0.000000743 0.000000358 20 6 0.000001021 0.000000342 0.000000457 21 6 0.000000130 -0.000000228 0.000000159 22 6 -0.000000394 -0.000000091 -0.000000019 23 6 -0.000001175 0.000000112 -0.000000583 24 6 -0.000000666 -0.000000060 -0.000000379 25 6 -0.000000723 -0.000000217 -0.000000272 26 6 -0.000001175 -0.000000117 -0.000000498 27 6 -0.000001104 -0.000000045 -0.000000386 28 6 -0.000000708 -0.000000355 -0.000000036 29 6 -0.000000305 -0.000000568 0.000000219 30 6 -0.000000274 -0.000000413 0.000000051 31 6 -0.000000578 -0.000000635 -0.000000482 32 1 0.000000209 0.000000307 -0.000000059 33 1 0.000001222 -0.000000651 0.000000835 34 1 -0.000000094 0.000000971 -0.000000424 35 1 0.000001525 0.000001589 0.000000051 36 1 0.000000379 -0.000000526 0.000000404 37 1 -0.000001587 0.000000169 -0.000000824 38 1 -0.000001554 0.000000020 -0.000000746 39 1 -0.000001486 -0.000000135 -0.000000681 40 1 0.000000151 -0.000000672 0.000000307 41 1 0.000000093 -0.000000484 0.000000230 42 1 0.000000595 -0.000000858 0.000000635 43 1 -0.000000131 -0.000001021 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001883 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 0.000000296 RMS 0.000000060 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.64D-11 DEPred=-3.55D-11 R= 7.44D-01 Trust test= 7.44D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-7.86923127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31439 0.68561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 -0.00000 0.00000 0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11364 -0.00000 -0.00000 0.00000 0.00000 2.11364 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 -0.00000 2.09904 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00001 -0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00001 0.00000 -3.02768 D22 1.18539 -0.00000 -0.00001 0.00001 0.00000 1.18539 D23 2.25189 -0.00000 -0.00001 0.00001 0.00000 2.25190 D24 0.09526 -0.00000 -0.00001 0.00001 0.00000 0.09526 D25 -1.97485 -0.00000 -0.00001 0.00001 0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00001 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00001 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 0.00001 0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 -0.00001 0.00001 0.00000 2.45040 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 0.00000 -0.00001 -0.00000 0.10046 D44 2.67370 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00001 -0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00001 -0.00001 -0.00001 -2.85304 D48 0.30299 0.00000 0.00001 -0.00001 -0.00001 0.30299 D49 -0.25772 0.00000 0.00000 -0.00001 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00001 -0.00000 2.89831 D51 2.32128 0.00000 0.00001 -0.00001 -0.00001 2.32128 D52 -0.80587 0.00000 0.00001 -0.00001 -0.00001 -0.80588 D53 0.03127 -0.00000 -0.00001 0.00002 0.00001 0.03128 D54 3.04261 -0.00000 -0.00001 0.00001 0.00001 3.04261 D55 -2.52025 -0.00000 -0.00001 0.00001 0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00001 0.00000 0.49109 D57 1.19204 -0.00000 -0.00001 0.00002 0.00001 1.19204 D58 -2.07981 -0.00000 -0.00001 0.00002 0.00001 -2.07981 D59 -0.21470 0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00001 0.00000 -2.56660 D61 2.31341 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84883 0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00001 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24018 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 -0.00000 -0.00002 0.00002 0.00001 -0.09143 D76 3.02308 -0.00000 -0.00002 0.00002 0.00001 3.02308 D77 1.24748 -0.00000 -0.00001 0.00002 0.00000 1.24749 D78 -1.92119 -0.00000 -0.00002 0.00002 0.00000 -1.92119 D79 -2.68800 -0.00000 -0.00001 0.00002 0.00000 -2.68799 D80 0.42651 -0.00000 -0.00001 0.00002 0.00000 0.42652 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14156 0.00000 0.00001 0.00002 0.00004 -3.14153 D86 0.00002 0.00000 0.00001 0.00002 0.00004 0.00005 D87 -0.00066 0.00000 0.00001 0.00003 0.00004 -0.00062 D88 3.14093 0.00000 0.00001 0.00003 0.00004 3.14096 D89 -3.14149 -0.00000 -0.00000 0.00000 0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-5.392990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732418 5.276445 7.318757 2 9 0 -1.124396 7.878707 3.771731 3 9 0 3.833939 9.718402 3.960079 4 8 0 3.139069 5.677523 4.877583 5 1 0 3.376413 5.429722 3.957980 6 7 0 5.319166 7.406061 0.969674 7 7 0 4.495506 6.001703 2.519276 8 7 0 4.997234 7.112996 3.110255 9 7 0 2.016835 7.547586 8.471756 10 7 0 -0.447659 9.373950 15.437958 11 6 0 4.708895 6.227689 1.237370 12 6 0 5.478518 7.936203 2.169405 13 6 0 4.933966 7.260242 4.555047 14 6 0 3.530272 6.987453 5.059168 15 6 0 2.380729 8.044586 4.920320 16 6 0 1.044455 7.520399 4.566169 17 6 0 0.090683 8.348036 4.105421 18 6 0 0.283314 9.778592 4.194109 19 6 0 1.558802 10.217524 4.182691 20 6 0 2.589544 9.395965 4.384069 21 6 0 3.039315 7.615320 6.291257 22 6 0 2.290186 6.928049 7.363102 23 6 0 1.089537 5.482297 8.895298 24 6 0 1.332980 6.743730 9.357238 25 6 0 0.942548 7.293528 10.668603 26 6 0 0.246957 6.522290 11.606559 27 6 0 -0.112725 7.051926 12.832795 28 6 0 0.221322 8.374059 13.142954 29 6 0 0.915943 9.154774 12.215121 30 6 0 1.270499 8.614387 10.990989 31 6 0 -0.148918 8.927351 14.412698 32 1 0 4.414270 5.518368 0.477285 33 1 0 5.925163 8.892205 2.399030 34 1 0 0.837590 6.466774 4.694168 35 1 0 -0.579340 10.398796 4.431467 36 1 0 3.646317 8.420486 6.691199 37 1 0 0.579800 4.667501 9.386895 38 1 0 -0.019729 5.495967 11.383301 39 1 0 -0.651375 6.446376 13.552243 40 1 0 1.174671 10.179406 12.455789 41 1 0 1.808489 9.212756 10.266859 42 1 0 5.278485 8.256954 4.810779 43 1 0 5.595311 6.522911 5.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245431 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127329 4.313016 0.981533 0.000000 6 N 7.596767 7.042330 4.061446 4.797127 4.075559 7 N 5.585308 6.055996 4.040722 2.739822 1.910340 8 N 5.634130 6.204693 2.977179 2.938845 2.485781 9 N 2.562885 5.662792 5.326307 4.204120 5.167976 10 N 9.352203 11.781111 12.255302 11.749455 12.726757 11 C 6.837217 6.570855 4.512623 4.002273 3.132727 12 C 6.900970 6.794794 3.014528 4.231889 3.728309 13 C 4.671558 6.140019 2.758005 2.414681 2.476543 14 C 3.356422 4.910984 2.959441 1.379105 1.913847 15 C 3.719597 3.692246 2.415687 2.485939 2.958885 16 C 3.617369 2.337399 3.602747 2.807237 3.190432 17 C 4.738722 1.344633 3.988858 4.125595 4.397081 18 C 5.668567 2.402003 3.558839 5.043932 5.341882 19 C 5.854853 3.583087 2.339856 4.857132 5.126135 20 C 5.130058 4.058372 1.353608 3.791088 4.065932 21 C 2.869507 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045896 4.663669 2.908990 3.875529 23 C 1.714979 6.074143 7.059229 4.514502 5.441477 24 C 2.543202 6.206831 6.650774 4.946318 5.920660 25 C 3.989234 7.223679 7.697042 6.400945 7.377665 26 C 4.705739 8.068767 9.030517 7.372724 8.335944 27 C 6.079597 9.154776 10.070319 8.703364 9.673053 28 C 6.767562 9.480303 9.959089 9.170655 10.148274 29 C 6.299400 8.779645 8.773716 8.418612 9.386708 30 C 4.984026 7.641625 7.564640 7.034946 8.002511 31 C 8.197106 10.736917 11.213660 10.596729 11.574217 32 H 7.352319 6.863046 5.486978 4.584113 3.633214 33 H 7.406520 7.253122 2.737278 4.923386 4.573318 34 H 3.017626 2.587245 4.482195 2.439952 2.839555 35 H 6.318160 2.661426 4.490231 6.026276 6.368977 36 H 3.733876 5.619299 3.029654 3.327213 4.060542 37 H 2.444696 6.689259 8.096379 5.282414 6.154278 38 H 4.431561 8.051940 9.369309 7.234316 8.165388 39 H 6.775511 9.896147 11.083041 9.497806 10.454976 40 H 7.123146 9.273176 8.914108 9.030782 9.980978 41 H 4.918500 7.250393 6.643313 6.581232 7.521415 42 H 5.267634 6.497660 2.224013 3.351869 3.512603 43 H 4.666450 6.967225 3.798648 2.601368 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630655 6.149581 0.000000 10 N 15.699048 14.237249 13.664956 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200965 14.602779 13 C 3.608953 2.433214 1.453653 4.892120 12.323449 14 C 4.483228 2.890403 2.442540 3.774917 11.368315 15 C 4.964850 3.796138 3.315161 3.604459 10.972132 16 C 5.587576 4.290217 4.232035 4.024906 11.129144 17 C 6.169057 5.236754 5.156541 4.838973 11.391606 18 C 6.433172 5.900214 5.522788 5.126475 11.274847 19 C 5.689301 5.400401 4.755106 5.072913 11.463792 20 C 4.802984 4.316383 3.554086 4.522575 11.463574 21 C 5.793165 4.353399 3.768892 2.409280 9.945547 22 C 7.090778 5.402240 5.044702 1.299100 8.870261 23 C 9.187282 7.247349 7.169100 2.303191 7.766230 24 C 9.310187 7.570330 7.251752 1.377650 6.860313 25 C 10.641273 8.983532 8.579143 2.458612 5.385868 26 C 11.817432 10.044894 9.751987 3.743086 4.826393 27 C 13.052375 11.344929 10.983769 4.878459 3.505831 28 C 13.233057 11.694411 11.182785 5.072181 2.591208 29 C 12.202723 10.805764 10.184516 4.219928 3.506298 30 C 10.875593 9.433807 8.845830 2.835775 4.827476 31 C 14.592093 13.098991 12.550697 6.472173 1.157521 32 H 2.150504 2.099986 3.132925 8.589354 16.196469 33 H 2.149166 3.226977 2.128962 7.345817 14.520970 34 H 5.902426 4.280980 4.497668 4.102310 11.204131 35 H 7.465443 6.981759 6.606077 5.585111 11.054885 36 H 6.046762 4.896587 4.044461 2.566622 9.704408 37 H 10.040464 8.017296 8.055456 3.346257 7.734449 38 H 11.857314 9.960625 9.809587 4.102905 5.626910 39 H 13.960279 12.182547 11.890596 5.843231 3.488282 40 H 12.521946 11.278982 10.552434 4.848529 3.489132 41 H 10.100825 8.806586 8.111355 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954222 12.123256 43 H 4.151318 2.778060 2.083235 5.078767 12.379483 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144342 2.695856 1.567882 0.000000 16 C 5.116651 5.057497 3.898218 2.589664 1.478453 17 C 5.835192 5.739906 4.984260 3.819893 2.449582 18 C 6.398202 5.872305 5.301031 4.368240 2.816614 19 C 5.875099 4.962048 4.502877 3.884361 2.437483 20 C 4.942807 3.921965 3.175982 2.672388 1.468807 21 C 5.500435 4.800243 2.594264 1.467412 1.580339 22 C 6.623084 6.177080 3.871059 2.617146 2.687384 23 C 8.502895 8.397764 6.064529 4.789423 4.902341 24 C 8.808822 8.382864 6.024527 4.833311 4.740911 25 C 10.211246 9.655279 7.301240 6.185124 5.972873 26 C 11.292288 10.882474 8.499203 7.339269 7.181654 27 C 12.584961 12.072771 9.697092 8.585153 8.355234 28 C 12.903029 12.175738 9.859095 8.844175 8.507838 29 C 11.977701 11.100378 8.854970 7.920837 7.522781 30 C 10.613764 9.797331 7.528350 6.552862 6.197605 31 C 14.299503 13.511056 11.215536 10.236610 9.863246 32 H 1.080588 3.137168 4.464566 4.892169 5.500694 33 H 3.150937 1.079889 2.879962 4.054617 4.431520 34 H 5.195537 5.483781 4.174834 2.766742 2.218538 35 H 7.454248 6.919460 6.345261 5.377748 3.813567 36 H 5.973414 4.902867 2.750882 2.174988 2.208851 37 H 9.268137 9.315256 7.001987 5.728585 5.882035 38 H 11.217630 11.003697 8.618400 7.404168 7.350359 39 H 13.432662 13.013998 10.621109 9.482155 9.287519 40 H 12.408051 11.373862 9.223641 8.393297 7.924350 41 H 9.942568 8.981506 6.797479 5.919169 5.502505 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892957 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723986 2.345461 1.333395 0.000000 21 C 2.639015 3.742884 4.083298 3.661889 2.647707 22 C 3.118582 4.179313 4.711226 4.633636 3.880059 23 C 4.785106 5.670369 6.419449 6.697107 6.157759 24 C 4.862180 5.630158 6.080303 6.236519 5.774574 25 C 6.107500 6.701717 6.966291 7.141189 6.828484 26 C 7.155370 7.721712 8.096249 8.395803 8.118502 27 C 8.360360 8.825436 9.067438 9.361586 9.174842 28 C 8.658379 9.038515 9.058608 9.245189 9.130763 29 C 7.822669 8.191404 8.070068 8.127892 8.011521 30 C 6.521213 6.990991 6.966167 7.000435 6.782487 31 C 10.017873 10.326324 10.263089 10.451502 10.406352 32 H 5.664164 6.313778 7.002078 6.630672 5.798996 33 H 5.513588 6.103199 5.986523 4.899288 3.914143 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397047 4.403374 3.725544 2.718672 37 H 5.620883 6.455969 7.292200 7.671045 7.171171 38 H 7.190556 7.817546 8.373601 8.754065 8.426597 39 H 9.207545 9.664854 9.977573 10.339001 10.161645 40 H 8.326666 8.617284 8.319286 8.282098 8.232150 41 H 5.995472 6.454604 6.286861 6.171629 5.937241 42 H 4.304574 5.236326 5.258080 4.251396 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306968 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342575 9.050862 9.478894 10.911784 33 H 5.010787 6.458558 8.787050 8.609341 9.786116 34 H 2.952531 3.073437 4.322287 4.697482 6.032281 35 H 4.929627 5.373523 6.847108 6.424928 7.131669 36 H 1.084757 2.125538 4.475280 3.907787 4.939651 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932019 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759962 4.148526 6.475284 6.207024 7.351370 43 H 3.057996 4.073608 6.035689 6.087509 7.361231 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926236 13.247796 13.643862 12.776484 11.402044 33 H 11.074164 12.194514 12.175146 11.023469 9.775728 34 H 6.937801 8.214788 8.683289 7.987253 6.667054 35 H 8.197073 9.055472 8.979456 8.023012 7.045094 36 H 6.270531 7.329567 7.304649 6.205468 4.916331 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631799 9.740121 9.747500 8.640725 7.374735 43 H 8.487230 9.693047 9.916900 8.980120 7.666301 31 32 33 34 35 31 C 0.000000 32 H 15.054554 0.000000 33 H 13.461943 4.166375 0.000000 34 H 10.073603 5.610188 6.085538 0.000000 35 H 10.098286 8.024355 6.979196 4.187780 0.000000 36 H 8.618717 6.901070 4.882455 3.961574 5.184233 37 H 6.628428 9.736955 9.759676 5.032447 7.664699 38 H 4.579120 11.772937 11.295721 6.813367 8.525192 39 H 2.673591 14.052633 13.176763 8.982367 9.940592 40 H 2.673766 13.255370 11.196538 8.610460 8.216716 41 H 4.593569 10.783059 8.885522 6.287921 6.415623 42 H 11.050022 5.198644 2.576484 4.789560 6.248638 43 H 11.272313 4.796762 3.545953 4.768961 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633892 2.243084 0.000000 39 H 8.333138 4.693645 2.450829 0.000000 40 H 6.514088 6.336646 4.950902 4.297927 0.000000 41 H 4.097640 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882126 10.717025 8.887254 43 H 3.194339 6.906358 8.550951 10.577568 9.394373 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010064 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201956 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975428792 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1749. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1212 343. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000939 0.000000157 -0.000000526 2 9 0.000000778 0.000002002 -0.000000431 3 9 0.000001340 -0.000000130 0.000000632 4 8 -0.000000509 0.000000042 -0.000000076 5 1 -0.000000380 0.000000113 -0.000000280 6 7 0.000000847 -0.000000248 0.000000590 7 7 0.000000094 -0.000000097 0.000000079 8 7 0.000000396 -0.000000469 0.000000486 9 7 -0.000000305 -0.000000166 -0.000000027 10 7 -0.000000713 -0.000000442 0.000000208 11 6 0.000000350 0.000000115 -0.000000033 12 6 0.000000910 -0.000000364 0.000000522 13 6 0.000000345 -0.000000663 0.000000349 14 6 0.000000218 -0.000000311 0.000000074 15 6 0.000000417 0.000000302 0.000000233 16 6 0.000000408 0.000000768 -0.000000224 17 6 0.000000490 0.000001494 -0.000000250 18 6 0.000001239 0.000001167 0.000000143 19 6 0.000001481 0.000000777 0.000000386 20 6 0.000001224 0.000000362 0.000000452 21 6 0.000000077 -0.000000266 0.000000082 22 6 -0.000000407 -0.000000160 -0.000000155 23 6 -0.000001246 0.000000008 -0.000000521 24 6 -0.000000697 -0.000000190 -0.000000316 25 6 -0.000000730 -0.000000275 -0.000000258 26 6 -0.000001237 -0.000000139 -0.000000410 27 6 -0.000001167 -0.000000299 -0.000000564 28 6 -0.000000654 -0.000000339 -0.000000150 29 6 -0.000000211 -0.000000560 0.000000030 30 6 -0.000000195 -0.000000245 0.000000112 31 6 -0.000000611 -0.000000605 -0.000000413 32 1 0.000000187 0.000000294 -0.000000021 33 1 0.000001268 -0.000000672 0.000000830 34 1 -0.000000101 0.000000958 -0.000000391 35 1 0.000001544 0.000001561 0.000000070 36 1 0.000000406 -0.000000570 0.000000385 37 1 -0.000001547 0.000000190 -0.000000801 38 1 -0.000001556 0.000000057 -0.000000748 39 1 -0.000001540 -0.000000123 -0.000000666 40 1 0.000000179 -0.000000637 0.000000339 41 1 0.000000122 -0.000000518 0.000000277 42 1 0.000000608 -0.000000877 0.000000634 43 1 -0.000000183 -0.000001000 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002002 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 0.000000319 RMS 0.000000043 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= -5.55D-11 DEPred=-5.39D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 8.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.42569974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67976 0.32024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11364 0.00000 -0.00000 -0.00000 -0.00000 2.11364 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13998 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87105 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 -0.00000 -0.00000 -3.02769 D22 1.18539 -0.00000 -0.00000 -0.00000 -0.00000 1.18539 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25189 D24 0.09526 0.00000 -0.00000 -0.00000 -0.00000 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97485 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00160 D29 -3.14059 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67370 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 0.00001 0.00001 -2.85303 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 -0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32128 -0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80587 D53 0.03128 0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04261 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00000 -2.52025 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19204 0.00000 -0.00000 -0.00001 -0.00001 1.19203 D58 -2.07981 0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09143 0.00000 -0.00000 -0.00001 -0.00001 -0.09144 D76 3.02308 0.00000 -0.00000 -0.00001 -0.00001 3.02307 D77 1.24749 0.00000 -0.00000 -0.00001 -0.00001 1.24748 D78 -1.92119 0.00000 -0.00000 -0.00001 -0.00001 -1.92119 D79 -2.68799 0.00000 -0.00000 -0.00001 -0.00001 -2.68800 D80 0.42652 0.00000 -0.00000 -0.00001 -0.00001 0.42651 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 0.00000 0.00000 -3.13557 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00001 -0.00000 -0.00001 -3.14154 D86 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D87 -0.00062 -0.00000 -0.00001 -0.00000 -0.00002 -0.00063 D88 3.14096 -0.00000 -0.00001 -0.00000 -0.00002 3.14095 D89 -3.14149 0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.537297D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732406 5.276452 7.318754 2 9 0 -1.124393 7.878689 3.771700 3 9 0 3.833934 9.718405 3.960083 4 8 0 3.139070 5.677526 4.877588 5 1 0 3.376418 5.429724 3.957986 6 7 0 5.319170 7.406063 0.969681 7 7 0 4.495514 6.001704 2.519284 8 7 0 4.997236 7.113000 3.110262 9 7 0 2.016828 7.547591 8.471757 10 7 0 -0.447632 9.373940 15.437974 11 6 0 4.708903 6.227690 1.237378 12 6 0 5.478518 7.936208 2.169412 13 6 0 4.933964 7.260249 4.555053 14 6 0 3.530269 6.987458 5.059171 15 6 0 2.380722 8.044587 4.920317 16 6 0 1.044453 7.520393 4.566159 17 6 0 0.090682 8.348024 4.105398 18 6 0 0.283306 9.778582 4.194078 19 6 0 1.558793 10.217519 4.182670 20 6 0 2.589536 9.395965 4.384062 21 6 0 3.039305 7.615326 6.291256 22 6 0 2.290176 6.928055 7.363101 23 6 0 1.089527 5.482303 8.895297 24 6 0 1.332974 6.743734 9.357238 25 6 0 0.942547 7.293530 10.668606 26 6 0 0.246942 6.522296 11.606556 27 6 0 -0.112733 7.051929 12.832795 28 6 0 0.221334 8.374055 13.142964 29 6 0 0.915969 9.154765 12.215137 30 6 0 1.270517 8.614382 10.991002 31 6 0 -0.148898 8.927344 14.412711 32 1 0 4.414282 5.518365 0.477293 33 1 0 5.925160 8.892211 2.399035 34 1 0 0.837590 6.466769 4.694163 35 1 0 -0.579352 10.398784 4.431421 36 1 0 3.646303 8.420495 6.691198 37 1 0 0.579792 4.667506 9.386894 38 1 0 -0.019760 5.495979 11.383290 39 1 0 -0.651393 6.446382 13.552238 40 1 0 1.174712 10.179392 12.455812 41 1 0 1.808518 9.212748 10.266877 42 1 0 5.278481 8.256961 4.810785 43 1 0 5.595308 6.522919 5.016563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245429 0.000000 3 F 5.952145 5.291980 0.000000 4 O 2.845849 4.923944 4.201589 0.000000 5 H 3.744466 5.127322 4.313016 0.981533 0.000000 6 N 7.596766 7.042315 4.061448 4.797126 4.075558 7 N 5.585308 6.055986 4.040724 2.739822 1.910340 8 N 5.634131 6.204686 2.977180 2.938845 2.485781 9 N 2.562885 5.662811 5.326303 4.204119 5.167975 10 N 9.352203 11.781160 12.255303 11.749454 12.726756 11 C 6.837216 6.570840 4.512625 4.002273 3.132727 12 C 6.900970 6.794783 3.014529 4.231888 3.728308 13 C 4.671559 6.140017 2.758004 2.414681 2.476542 14 C 3.356422 4.910983 2.959439 1.379104 1.913847 15 C 3.719594 3.692246 2.415686 2.485939 2.958884 16 C 3.617365 2.337399 3.602748 2.807235 3.190428 17 C 4.738720 1.344633 3.988859 4.125592 4.397075 18 C 5.668568 2.402002 3.558839 5.043930 5.341876 19 C 5.854853 3.583087 2.339856 4.857132 5.126132 20 C 5.130055 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873798 3.238633 2.400725 3.214755 22 C 1.743808 5.045904 4.663665 2.908989 3.875529 23 C 1.714979 6.074154 7.059226 4.514501 5.441477 24 C 2.543202 6.206852 6.650771 4.946317 5.920659 25 C 3.989234 7.223709 7.697040 6.400943 7.377664 26 C 4.705738 8.068787 9.030513 7.372723 8.335943 27 C 6.079597 9.154803 10.070317 8.703362 9.673052 28 C 6.767562 9.480346 9.959089 9.170654 10.148273 29 C 6.299400 8.779696 8.773718 8.418610 9.386707 30 C 4.984026 7.641673 7.564641 7.034944 8.002510 31 C 8.197106 10.736964 11.213660 10.596727 11.574216 32 H 7.352317 6.863029 5.486981 4.584113 3.633214 33 H 7.406520 7.253112 2.737278 4.923385 4.573318 34 H 3.017619 2.587244 4.482197 2.439951 2.839554 35 H 6.318164 2.661424 4.490231 6.026276 6.368972 36 H 3.733876 5.619303 3.029647 3.327212 4.060541 37 H 2.444696 6.689271 8.096376 5.282413 6.154278 38 H 4.431560 8.051945 9.369303 7.234316 8.165387 39 H 6.775511 9.896168 11.083038 9.497805 10.454976 40 H 7.123146 9.273237 8.914112 9.030780 9.980977 41 H 4.918500 7.250448 6.643316 6.581230 7.521414 42 H 5.267636 6.497660 2.224012 3.351869 3.512603 43 H 4.666453 6.967222 3.798647 2.601367 2.690564 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197966 6.630654 6.149580 0.000000 10 N 15.699047 14.237247 13.664953 7.611655 0.000000 11 C 1.353755 1.319048 2.091556 7.831069 15.431970 12 C 1.321287 2.197956 1.339590 7.200963 14.602776 13 C 3.608953 2.433214 1.453653 4.892118 12.323443 14 C 4.483227 2.890403 2.442540 3.774917 11.368314 15 C 4.964848 3.796138 3.315162 3.604463 10.972142 16 C 5.587570 4.290214 4.232033 4.024916 11.129165 17 C 6.169044 5.236746 5.156535 4.838990 11.391645 18 C 6.433157 5.900206 5.522782 5.126495 11.274893 19 C 5.689290 5.400396 4.755102 5.072926 11.463824 20 C 4.802980 4.316382 3.554085 4.522579 11.463588 21 C 5.793163 4.353400 3.768892 2.409280 9.945547 22 C 7.090777 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247348 7.169100 2.303191 7.766230 24 C 9.310186 7.570329 7.251751 1.377650 6.860313 25 C 10.641271 8.983531 8.579141 2.458612 5.385868 26 C 11.817430 10.044893 9.751986 3.743086 4.826393 27 C 13.052373 11.344928 10.983768 4.878459 3.505831 28 C 13.233056 11.694410 11.182782 5.072180 2.591208 29 C 12.202722 10.805762 10.184513 4.219928 3.506298 30 C 10.875592 9.433805 8.845826 2.835775 4.827476 31 C 14.592091 13.098990 12.550693 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196470 33 H 2.149166 3.226977 2.128962 7.345816 14.520967 34 H 5.902424 4.280980 4.497668 4.102315 11.204147 35 H 7.465426 6.981750 6.606071 5.585138 11.054947 36 H 6.046760 4.896587 4.044461 2.566621 9.704405 37 H 10.040462 8.017296 8.055456 3.346257 7.734448 38 H 11.857312 9.960625 9.809587 4.102905 5.626910 39 H 13.960278 12.182547 11.890595 5.843231 3.488282 40 H 12.521945 11.278980 10.552429 4.848529 3.489132 41 H 10.100824 8.806585 8.111350 2.457355 5.644152 42 H 3.934434 3.309108 2.068702 4.954220 12.123249 43 H 4.151319 2.778060 2.083235 5.078764 12.379469 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611995 1.516216 0.000000 15 C 4.720760 4.144341 2.695857 1.567884 0.000000 16 C 5.116646 5.057493 3.898217 2.589664 1.478453 17 C 5.835180 5.739896 4.984258 3.819893 2.449582 18 C 6.398189 5.872294 5.301031 4.368241 2.816614 19 C 5.875090 4.962039 4.502877 3.884362 2.437484 20 C 4.942804 3.921962 3.175983 2.672388 1.468807 21 C 5.500434 4.800242 2.594265 1.467412 1.580338 22 C 6.623083 6.177079 3.871059 2.617146 2.687384 23 C 8.502894 8.397763 6.064528 4.789423 4.902341 24 C 8.808821 8.382862 6.024525 4.833311 4.740914 25 C 10.211245 9.655277 7.301236 6.185124 5.972878 26 C 11.292287 10.882473 8.499202 7.339269 7.181656 27 C 12.584960 12.072770 9.697090 8.585153 8.355237 28 C 12.903028 12.175736 9.859090 8.844174 8.507845 29 C 11.977701 11.100375 8.854962 7.920836 7.522792 30 C 10.613764 9.797328 7.528343 6.552861 6.197616 31 C 14.299503 13.511053 11.215530 10.236608 9.863255 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879963 4.054616 4.431520 34 H 5.195536 5.483779 4.174835 2.766743 2.218538 35 H 7.454233 6.919448 6.345262 5.377750 3.813568 36 H 5.973413 4.902866 2.750882 2.174988 2.208851 37 H 9.268136 9.315255 7.001987 5.728584 5.882035 38 H 11.217628 11.003696 8.618402 7.404167 7.350356 39 H 13.432661 13.013997 10.621107 9.482154 9.287521 40 H 12.408051 11.373859 9.223631 8.393295 7.924364 41 H 9.942568 8.981503 6.797469 5.919168 5.502520 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892957 3.180769 1.092713 2.117074 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772382 2.378305 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639016 3.742886 4.083303 3.661893 2.647707 22 C 3.118585 4.179320 4.711235 4.633642 3.880059 23 C 4.785110 5.670378 6.419460 6.697114 6.157760 24 C 4.862189 5.630174 6.080323 6.236533 5.774578 25 C 6.107513 6.701742 6.966319 7.141208 6.828492 26 C 7.155376 7.721728 8.096268 8.395815 8.118505 27 C 8.360371 8.825457 9.067464 9.361604 9.174848 28 C 8.658397 9.038548 9.058648 9.245217 9.130774 29 C 7.822694 8.191447 8.070118 8.127927 8.011537 30 C 6.521236 6.991030 6.966213 7.000468 6.782502 31 C 10.017893 10.326361 10.263132 10.451532 10.406365 32 H 5.664158 6.313765 7.002063 6.630662 5.798993 33 H 5.513585 6.103191 5.986514 4.899281 3.914140 34 H 1.081342 2.107994 3.394911 3.853555 3.427195 35 H 3.307571 2.181937 1.088651 2.160185 3.324115 36 H 3.477873 4.397051 4.403381 3.725548 2.718671 37 H 5.620886 6.455978 7.292211 7.671052 7.171173 38 H 7.190554 7.817549 8.373608 8.754068 8.426595 39 H 9.207551 9.664870 9.977594 10.339014 10.161648 40 H 8.326696 8.617335 8.319346 8.282141 8.232170 41 H 5.995502 6.454652 6.286917 6.171670 5.937260 42 H 4.304575 5.236327 5.258082 4.251399 2.951245 43 H 4.680609 5.870446 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478893 10.911783 33 H 5.010786 6.458557 8.787049 8.609339 9.786114 34 H 2.952530 3.073437 4.322287 4.697487 6.032290 35 H 4.929635 5.373536 6.847125 6.424955 7.131708 36 H 1.084757 2.125538 4.475280 3.907786 4.939649 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402382 41 H 4.457819 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148526 6.475284 6.207022 7.351367 43 H 3.057997 4.073607 6.035688 6.087505 7.361224 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247796 13.643862 12.776485 11.402046 33 H 11.074163 12.194512 12.175143 11.023465 9.775724 34 H 6.937804 8.214794 8.683302 7.987272 6.667072 35 H 8.197102 9.055509 8.979510 8.023079 7.045155 36 H 6.270531 7.329566 7.304646 6.205464 4.916327 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631798 9.740119 9.747494 8.640717 7.374727 43 H 8.487227 9.693042 9.916889 8.980106 7.666287 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461940 4.166375 0.000000 34 H 10.073617 5.610186 6.085536 0.000000 35 H 10.098345 8.024338 6.979186 4.187780 0.000000 36 H 8.618713 6.901069 4.882455 3.961573 5.184244 37 H 6.628427 9.736954 9.759676 5.032448 7.664716 38 H 4.579120 11.772935 11.295720 6.813361 8.525205 39 H 2.673591 14.052631 13.176762 8.982370 9.940622 40 H 2.673766 13.255373 11.196533 8.610483 8.216795 41 H 4.593569 10.783061 8.885517 6.287944 6.415695 42 H 11.050015 5.198644 2.576485 4.789562 6.248642 43 H 11.272301 4.796761 3.545955 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633893 2.243084 0.000000 39 H 8.333138 4.693645 2.450829 0.000000 40 H 6.514082 6.336645 4.950902 4.297927 0.000000 41 H 4.097634 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476807 8.882128 10.717023 8.887243 43 H 3.194341 6.906356 8.550954 10.577565 9.394354 41 42 43 41 H 0.000000 42 H 6.536291 0.000000 43 H 7.010046 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201951 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3971673810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000002 -0.000003 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3307 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1162 218. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001011 -0.000000036 -0.000000514 2 9 0.000000535 0.000001895 -0.000000466 3 9 0.000001309 -0.000000135 0.000000666 4 8 -0.000000426 0.000000009 -0.000000242 5 1 -0.000000408 0.000000041 -0.000000206 6 7 0.000000919 -0.000000066 0.000000344 7 7 0.000000069 -0.000000003 0.000000085 8 7 0.000000393 -0.000000441 0.000000209 9 7 -0.000000358 -0.000000317 0.000000060 10 7 -0.000000627 -0.000000637 -0.000000310 11 6 0.000000281 -0.000000080 0.000000282 12 6 0.000000928 -0.000000481 0.000000813 13 6 0.000000228 -0.000000676 0.000000364 14 6 -0.000000023 -0.000000223 0.000000038 15 6 0.000000601 0.000000326 0.000000060 16 6 0.000000345 0.000000905 -0.000000204 17 6 0.000000840 0.000001307 -0.000000164 18 6 0.000001408 0.000001408 0.000000126 19 6 0.000001581 0.000000591 0.000000477 20 6 0.000000990 0.000000424 0.000000283 21 6 0.000000131 -0.000000212 0.000000122 22 6 -0.000000318 -0.000000085 0.000000022 23 6 -0.000001128 0.000000116 -0.000000539 24 6 -0.000000689 -0.000000021 -0.000000358 25 6 -0.000000709 -0.000000219 -0.000000259 26 6 -0.000001107 -0.000000096 -0.000000596 27 6 -0.000001188 -0.000000305 -0.000000468 28 6 -0.000000691 -0.000000442 -0.000000226 29 6 -0.000000173 -0.000000409 -0.000000002 30 6 -0.000000259 -0.000000530 -0.000000013 31 6 -0.000000738 -0.000000322 0.000000308 32 1 0.000000188 0.000000328 -0.000000057 33 1 0.000001246 -0.000000666 0.000000830 34 1 -0.000000100 0.000000946 -0.000000443 35 1 0.000001506 0.000001587 0.000000162 36 1 0.000000375 -0.000000543 0.000000421 37 1 -0.000001579 0.000000161 -0.000000821 38 1 -0.000001536 0.000000021 -0.000000719 39 1 -0.000001518 -0.000000130 -0.000000636 40 1 0.000000122 -0.000000621 0.000000337 41 1 0.000000094 -0.000000485 0.000000257 42 1 0.000000598 -0.000000855 0.000000626 43 1 -0.000000102 -0.000001027 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001895 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000063 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 Trust test= 0.00D+00 RLast= 4.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-9.41712694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29369 0.70631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 -0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11364 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02769 0.00000 0.00000 0.00000 0.00001 -3.02768 D22 1.18539 0.00000 0.00000 0.00000 0.00001 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00001 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 0.00000 -0.00000 -0.00000 -0.00001 0.10046 D44 2.67370 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85303 -0.00000 -0.00001 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00001 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00001 -0.00001 -0.00001 2.32127 D52 -0.80587 -0.00000 -0.00001 -0.00000 -0.00001 -0.80588 D53 0.03127 0.00000 0.00001 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00001 0.00001 0.00001 3.04262 D55 -2.52025 -0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00001 0.49110 D57 1.19203 0.00000 0.00001 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00001 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09144 0.00000 0.00001 0.00002 0.00002 -0.09141 D76 3.02307 0.00000 0.00001 0.00002 0.00002 3.02310 D77 1.24748 0.00000 0.00000 0.00002 0.00002 1.24750 D78 -1.92119 0.00000 0.00001 0.00002 0.00002 -1.92117 D79 -2.68800 0.00000 0.00000 0.00002 0.00002 -2.68798 D80 0.42651 0.00000 0.00001 0.00002 0.00002 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14154 0.00000 0.00001 -0.00001 0.00000 -3.14154 D86 0.00004 0.00000 0.00001 -0.00000 0.00001 0.00005 D87 -0.00063 0.00000 0.00001 -0.00000 0.00001 -0.00062 D88 3.14095 0.00000 0.00001 -0.00000 0.00001 3.14096 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.002811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732446 5.276436 7.318765 2 9 0 -1.124401 7.878716 3.771768 3 9 0 3.833939 9.718398 3.960070 4 8 0 3.139072 5.677521 4.877580 5 1 0 3.376411 5.429722 3.957975 6 7 0 5.319157 7.406061 0.969664 7 7 0 4.495495 6.001705 2.519267 8 7 0 4.997230 7.112994 3.110245 9 7 0 2.016843 7.547584 8.471756 10 7 0 -0.447694 9.373961 15.437939 11 6 0 4.708881 6.227692 1.237360 12 6 0 5.478515 7.936200 2.169396 13 6 0 4.933969 7.260239 4.555038 14 6 0 3.530277 6.987450 5.059165 15 6 0 2.380736 8.044585 4.920326 16 6 0 1.044457 7.520401 4.566185 17 6 0 0.090683 8.348041 4.105448 18 6 0 0.283317 9.778597 4.194138 19 6 0 1.558806 10.217526 4.182709 20 6 0 2.589548 9.395964 4.384075 21 6 0 3.039328 7.615315 6.291258 22 6 0 2.290201 6.928044 7.363104 23 6 0 1.089560 5.482289 8.895304 24 6 0 1.332992 6.743726 9.357239 25 6 0 0.942551 7.293527 10.668601 26 6 0 0.246954 6.522291 11.606554 27 6 0 -0.112737 7.051930 12.832785 28 6 0 0.221306 8.374064 13.142943 29 6 0 0.915933 9.154777 12.215113 30 6 0 1.270498 8.614387 10.990986 31 6 0 -0.148944 8.927360 14.412683 32 1 0 4.414250 5.518373 0.477275 33 1 0 5.925166 8.892200 2.399020 34 1 0 0.837592 6.466776 4.694183 35 1 0 -0.579333 10.398802 4.431507 36 1 0 3.646334 8.420479 6.691199 37 1 0 0.579829 4.667491 9.386904 38 1 0 -0.019730 5.495967 11.383296 39 1 0 -0.651392 6.446381 13.552231 40 1 0 1.174658 10.179411 12.455780 41 1 0 1.808493 9.212755 10.266858 42 1 0 5.278490 8.256950 4.810770 43 1 0 5.595316 6.522907 5.016540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845848 4.923950 4.201590 0.000000 5 H 3.744466 5.127333 4.313013 0.981533 0.000000 6 N 7.596768 7.042346 4.061441 4.797127 4.075559 7 N 5.585305 6.056002 4.040715 2.739821 1.910339 8 N 5.634128 6.204701 2.977176 2.938845 2.485781 9 N 2.562885 5.662769 5.326311 4.204121 5.167977 10 N 9.352204 11.781054 12.255305 11.749457 12.726758 11 C 6.837217 6.570866 4.512616 4.002272 3.132726 12 C 6.900970 6.794807 3.014527 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414682 2.476543 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958884 16 C 3.617375 2.337399 3.602746 2.807238 3.190433 17 C 4.738729 1.344633 3.988857 4.125596 4.397083 18 C 5.668573 2.402003 3.558839 5.043933 5.341883 19 C 5.854858 3.583086 2.339856 4.857132 5.126135 20 C 5.130063 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873792 3.238642 2.400725 3.214756 22 C 1.743808 5.045887 4.663673 2.908990 3.875530 23 C 1.714979 6.074134 7.059233 4.514502 5.441477 24 C 2.543203 6.206808 6.650778 4.946318 5.920660 25 C 3.989234 7.223644 7.697046 6.400946 7.377665 26 C 4.705739 8.068728 9.030519 7.372725 8.335944 27 C 6.079597 9.154730 10.070322 8.703365 9.673054 28 C 6.767562 9.480255 9.959092 9.170657 10.148275 29 C 6.299401 8.779600 8.773720 8.418613 9.386709 30 C 4.984026 7.641587 7.564644 7.034947 8.002512 31 C 8.197106 10.736864 11.213662 10.596731 11.574218 32 H 7.352319 6.863057 5.486970 4.584113 3.633213 33 H 7.406521 7.253136 2.737282 4.923387 4.573319 34 H 3.017632 2.587245 4.482194 2.439952 2.839557 35 H 6.318166 2.661426 4.490231 6.026277 6.368979 36 H 3.733874 5.619297 3.029663 3.327213 4.060542 37 H 2.444696 6.689253 8.096383 5.282413 6.154278 38 H 4.431561 8.051904 9.369311 7.234317 8.165388 39 H 6.775511 9.896099 11.083043 9.497807 10.454977 40 H 7.123146 9.273130 8.914112 9.030783 9.980979 41 H 4.918500 7.250360 6.643318 6.581234 7.521417 42 H 5.267630 6.497661 2.224016 3.351869 3.512603 43 H 4.666443 6.967228 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149583 0.000000 10 N 15.699051 14.237251 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483230 2.890402 2.442540 3.774918 11.368317 15 C 4.964853 3.796136 3.315162 3.604453 10.972121 16 C 5.587584 4.290218 4.232039 4.024892 11.129117 17 C 6.169069 5.236758 5.156547 4.838953 11.391563 18 C 6.433184 5.900216 5.522793 5.126455 11.274802 19 C 5.689309 5.400400 4.755108 5.072900 11.463762 20 C 4.802988 4.316380 3.554086 4.522570 11.463561 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641275 8.983532 8.579146 2.458612 5.385868 26 C 11.817433 10.044894 9.751990 3.743086 4.826393 27 C 13.052377 11.344930 10.983773 4.878459 3.505831 28 C 13.233059 11.694412 11.182789 5.072181 2.591208 29 C 12.202726 10.805765 10.184521 4.219928 3.506298 30 C 10.875596 9.433808 8.845834 2.835775 4.827477 31 C 14.592096 13.098993 12.550702 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589353 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902434 4.280982 4.497671 4.102296 11.204105 35 H 7.465457 6.981762 6.606082 5.585086 11.054826 36 H 6.046764 4.896586 4.044461 2.566626 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809589 4.102905 5.626911 39 H 13.960281 12.182548 11.890600 5.843231 3.488283 40 H 12.521949 11.278983 10.552440 4.848529 3.489133 41 H 10.100828 8.806587 8.111359 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123267 43 H 4.151317 2.778062 2.083235 5.078774 12.379500 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144346 2.695855 1.567882 0.000000 16 C 5.116656 5.057505 3.898219 2.589665 1.478453 17 C 5.835200 5.739917 4.984262 3.819894 2.449582 18 C 6.398209 5.872316 5.301032 4.368240 2.816614 19 C 5.875102 4.962056 4.502877 3.884361 2.437482 20 C 4.942807 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024530 4.833312 4.740907 25 C 10.211246 9.655283 7.301245 6.185125 5.972866 26 C 11.292287 10.882478 8.499209 7.339270 7.181646 27 C 12.584961 12.072776 9.697099 8.585154 8.355225 28 C 12.903029 12.175744 9.859104 8.844177 8.507827 29 C 11.977701 11.100384 8.854978 7.920839 7.522771 30 C 10.613764 9.797336 7.528357 6.552863 6.197597 31 C 14.299503 13.511062 11.215546 10.236612 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500694 33 H 3.150937 1.079889 2.879962 4.054620 4.431526 34 H 5.195542 5.483788 4.174835 2.766742 2.218538 35 H 7.454256 6.919471 6.345261 5.377747 3.813566 36 H 5.973414 4.902869 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882035 38 H 11.217629 11.003700 8.618405 7.404168 7.350352 39 H 13.432661 13.014003 10.621116 9.482156 9.287510 40 H 12.408052 11.373868 9.223649 8.393299 7.924340 41 H 9.942569 8.981511 6.797485 5.919171 5.502498 42 H 4.148686 2.668286 1.085139 2.174760 2.907590 43 H 3.892958 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711219 4.633632 3.880059 23 C 4.785103 5.670362 6.419443 6.697105 6.157760 24 C 4.862168 5.630139 6.080285 6.236509 5.774570 25 C 6.107482 6.701690 6.966263 7.141172 6.828477 26 C 7.155350 7.721682 8.096219 8.395784 8.118494 27 C 8.360338 8.825401 9.067403 9.361563 9.174832 28 C 8.658355 9.038477 9.058569 9.245164 9.130752 29 C 7.822647 8.191369 8.070030 8.127868 8.011511 30 C 6.521193 6.990961 6.966136 7.000415 6.782479 31 C 10.017847 10.326283 10.263046 10.451474 10.406340 32 H 5.664168 6.313786 7.002085 6.630674 5.798995 33 H 5.513597 6.103213 5.986537 4.899300 3.914150 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403372 3.725543 2.718674 37 H 5.620881 6.455965 7.292197 7.671044 7.171173 38 H 7.190538 7.817518 8.373575 8.754048 8.426589 39 H 9.207521 9.664817 9.977537 10.338977 10.161634 40 H 8.326644 8.617248 8.319247 8.282072 8.232139 41 H 5.995455 6.454577 6.286832 6.171610 5.937233 42 H 4.304574 5.236327 5.258079 4.251395 2.951242 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342575 9.050861 9.478892 10.911782 33 H 5.010790 6.458562 8.787053 8.609345 9.786122 34 H 2.952530 3.073432 4.322282 4.697469 6.032263 35 H 4.929623 5.373514 6.847101 6.424905 7.131634 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475283 6.207027 7.351376 43 H 3.057995 4.073608 6.035688 6.087514 7.361240 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074170 12.194521 12.175155 11.023477 9.775735 34 H 6.937781 8.214766 8.683266 7.987232 6.667036 35 H 8.197036 9.055426 8.979405 8.022964 7.045053 36 H 6.270535 7.329572 7.304655 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631806 9.740130 9.747509 8.640734 7.374742 43 H 8.487241 9.693060 9.916914 8.980134 7.666311 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073578 5.610193 6.085546 0.000000 35 H 10.098231 8.024363 6.979209 4.187780 0.000000 36 H 8.618723 6.901070 4.882459 3.961572 5.184229 37 H 6.628427 9.736954 9.759678 5.032444 7.664694 38 H 4.579120 11.772934 11.295726 6.813348 8.525159 39 H 2.673591 14.052630 13.176770 8.982344 9.940545 40 H 2.673766 13.255369 11.196547 8.610439 8.216665 41 H 4.593569 10.783059 8.885529 6.287905 6.415586 42 H 11.050033 5.198643 2.576485 4.789560 6.248636 43 H 11.272329 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514094 6.336646 4.950902 4.297927 0.000000 41 H 4.097645 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882132 10.717033 8.887264 43 H 3.194337 6.906356 8.550960 10.577581 9.394388 41 42 43 41 H 0.000000 42 H 6.536309 0.000000 43 H 7.010074 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979417777 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000016 -0.000008 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2499. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2499. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2460 1661. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000962 0.000000197 -0.000000524 2 9 0.000000661 0.000001954 -0.000000476 3 9 0.000001412 -0.000000088 0.000000657 4 8 -0.000000504 -0.000000040 -0.000000098 5 1 -0.000000392 0.000000086 -0.000000276 6 7 0.000000836 -0.000000229 0.000000623 7 7 0.000000057 -0.000000188 0.000000069 8 7 0.000000449 -0.000000420 0.000000449 9 7 -0.000000229 -0.000000220 -0.000000066 10 7 -0.000000665 -0.000000508 0.000000073 11 6 0.000000389 0.000000142 -0.000000004 12 6 0.000000895 -0.000000360 0.000000468 13 6 0.000000287 -0.000000698 0.000000367 14 6 0.000000216 -0.000000098 0.000000110 15 6 0.000000284 0.000000149 0.000000185 16 6 0.000000411 0.000000850 -0.000000197 17 6 0.000000730 0.000001404 -0.000000175 18 6 0.000001248 0.000001232 0.000000117 19 6 0.000001486 0.000000784 0.000000403 20 6 0.000001150 0.000000320 0.000000425 21 6 0.000000035 -0.000000250 0.000000132 22 6 -0.000000343 -0.000000160 -0.000000156 23 6 -0.000001239 0.000000002 -0.000000530 24 6 -0.000000732 -0.000000150 -0.000000303 25 6 -0.000000744 -0.000000250 -0.000000245 26 6 -0.000001229 -0.000000118 -0.000000452 27 6 -0.000001167 -0.000000272 -0.000000533 28 6 -0.000000645 -0.000000369 -0.000000176 29 6 -0.000000203 -0.000000540 0.000000058 30 6 -0.000000215 -0.000000316 0.000000095 31 6 -0.000000651 -0.000000533 -0.000000257 32 1 0.000000189 0.000000295 -0.000000009 33 1 0.000001261 -0.000000675 0.000000843 34 1 -0.000000097 0.000001003 -0.000000408 35 1 0.000001537 0.000001574 0.000000064 36 1 0.000000384 -0.000000570 0.000000370 37 1 -0.000001562 0.000000172 -0.000000792 38 1 -0.000001556 0.000000044 -0.000000749 39 1 -0.000001528 -0.000000121 -0.000000660 40 1 0.000000171 -0.000000646 0.000000341 41 1 0.000000120 -0.000000504 0.000000261 42 1 0.000000611 -0.000000861 0.000000626 43 1 -0.000000160 -0.000001021 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001954 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 0.000000162 RMS 0.000000030 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= -2.00D-11 DEPred=-3.00D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 7.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.07663441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76559 0.23441 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 -0.00000 0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00001 0.00000 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00001 0.00000 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00000 0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 0.00000 -0.00000 -1.92118 D79 -2.68798 -0.00000 -0.00000 0.00000 -0.00000 -2.68799 D80 0.42653 -0.00000 -0.00000 0.00000 -0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D86 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D87 -0.00062 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D88 3.14096 -0.00000 -0.00000 0.00000 -0.00000 3.14096 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.378551D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732438 5.276439 7.318763 2 9 0 -1.124399 7.878710 3.771752 3 9 0 3.833939 9.718400 3.960074 4 8 0 3.139072 5.677522 4.877582 5 1 0 3.376412 5.429723 3.957977 6 7 0 5.319159 7.406062 0.969667 7 7 0 4.495498 6.001705 2.519270 8 7 0 4.997231 7.112996 3.110249 9 7 0 2.016840 7.547585 8.471756 10 7 0 -0.447682 9.373957 15.437946 11 6 0 4.708884 6.227692 1.237364 12 6 0 5.478516 7.936202 2.169399 13 6 0 4.933968 7.260241 4.555041 14 6 0 3.530275 6.987452 5.059166 15 6 0 2.380733 8.044585 4.920324 16 6 0 1.044457 7.520399 4.566179 17 6 0 0.090683 8.348038 4.105437 18 6 0 0.283315 9.778594 4.194124 19 6 0 1.558804 10.217524 4.182700 20 6 0 2.589546 9.395964 4.384073 21 6 0 3.039323 7.615318 6.291258 22 6 0 2.290196 6.928047 7.363104 23 6 0 1.089553 5.482292 8.895303 24 6 0 1.332988 6.743727 9.357239 25 6 0 0.942550 7.293528 10.668602 26 6 0 0.246952 6.522292 11.606554 27 6 0 -0.112736 7.051930 12.832787 28 6 0 0.221311 8.374062 13.142948 29 6 0 0.915941 9.154775 12.215118 30 6 0 1.270502 8.614386 10.990989 31 6 0 -0.148935 8.927356 14.412689 32 1 0 4.414255 5.518372 0.477279 33 1 0 5.925166 8.892202 2.399023 34 1 0 0.837592 6.466775 4.694179 35 1 0 -0.579337 10.398798 4.431487 36 1 0 3.646327 8.420482 6.691199 37 1 0 0.579822 4.667494 9.386902 38 1 0 -0.019736 5.495969 11.383295 39 1 0 -0.651392 6.446381 13.552232 40 1 0 1.174669 10.179407 12.455787 41 1 0 1.808498 9.212754 10.266862 42 1 0 5.278489 8.256952 4.810773 43 1 0 5.595314 6.522909 5.016545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952152 5.291979 0.000000 4 O 2.845848 4.923948 4.201589 0.000000 5 H 3.744466 5.127330 4.313013 0.981533 0.000000 6 N 7.596768 7.042337 4.061443 4.797127 4.075559 7 N 5.585306 6.055997 4.040717 2.739821 1.910339 8 N 5.634129 6.204697 2.977177 2.938845 2.485781 9 N 2.562885 5.662778 5.326308 4.204121 5.167976 10 N 9.352203 11.781078 12.255304 11.749456 12.726758 11 C 6.837217 6.570858 4.512618 4.002273 3.132727 12 C 6.900970 6.794801 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958884 16 C 3.617373 2.337399 3.602746 2.807237 3.190431 17 C 4.738728 1.344633 3.988858 4.125595 4.397081 18 C 5.668573 2.402002 3.558839 5.043932 5.341881 19 C 5.854858 3.583086 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238639 2.400725 3.214755 22 C 1.743808 5.045892 4.663671 2.908990 3.875529 23 C 1.714979 6.074139 7.059231 4.514501 5.441477 24 C 2.543202 6.206818 6.650776 4.946318 5.920660 25 C 3.989234 7.223659 7.697044 6.400945 7.377665 26 C 4.705738 8.068742 9.030517 7.372724 8.335944 27 C 6.079597 9.154746 10.070320 8.703364 9.673053 28 C 6.767562 9.480275 9.959091 9.170656 10.148274 29 C 6.299400 8.779621 8.773718 8.418612 9.386709 30 C 4.984026 7.641606 7.564643 7.034946 8.002511 31 C 8.197106 10.736886 11.213661 10.596730 11.574217 32 H 7.352318 6.863049 5.486972 4.584113 3.633214 33 H 7.406521 7.253131 2.737282 4.923387 4.573319 34 H 3.017629 2.587245 4.482195 2.439952 2.839556 35 H 6.318166 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619298 3.029658 3.327213 4.060541 37 H 2.444696 6.689258 8.096381 5.282413 6.154278 38 H 4.431560 8.051914 9.369308 7.234316 8.165387 39 H 6.775511 9.896115 11.083041 9.497806 10.454976 40 H 7.123146 9.273153 8.914111 9.030783 9.980979 41 H 4.918500 7.250380 6.643317 6.581233 7.521416 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666445 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149582 0.000000 10 N 15.699050 14.237250 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323456 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964852 3.796136 3.315162 3.604455 10.972125 16 C 5.587580 4.290216 4.232037 4.024897 11.129127 17 C 6.169062 5.236754 5.156544 4.838962 11.391581 18 C 6.433176 5.900213 5.522790 5.126465 11.274822 19 C 5.689304 5.400398 4.755106 5.072906 11.463776 20 C 4.802985 4.316380 3.554086 4.522572 11.463566 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044894 9.751989 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233058 11.694412 11.182788 5.072181 2.591208 29 C 12.202725 10.805764 10.184520 4.219928 3.506298 30 C 10.875595 9.433807 8.845832 2.835775 4.827477 31 C 14.592095 13.098992 12.550701 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196467 33 H 2.149166 3.226977 2.128962 7.345822 14.520978 34 H 5.902431 4.280981 4.497671 4.102300 11.204114 35 H 7.465448 6.981758 6.606079 5.585099 11.054854 36 H 6.046763 4.896586 4.044461 2.566625 9.704412 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809589 4.102905 5.626911 39 H 13.960280 12.182548 11.890599 5.843231 3.488283 40 H 12.521948 11.278983 10.552438 4.848529 3.489133 41 H 10.100827 8.806587 8.111357 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123264 43 H 4.151318 2.778062 2.083235 5.078772 12.379494 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567883 0.000000 16 C 5.116653 5.057502 3.898219 2.589665 1.478453 17 C 5.835194 5.739912 4.984261 3.819894 2.449582 18 C 6.398203 5.872311 5.301032 4.368240 2.816614 19 C 5.875098 4.962052 4.502877 3.884361 2.437483 20 C 4.942805 3.921968 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024529 4.833311 4.740908 25 C 10.211245 9.655282 7.301243 6.185125 5.972868 26 C 11.292287 10.882477 8.499208 7.339270 7.181648 27 C 12.584961 12.072775 9.697098 8.585154 8.355227 28 C 12.903028 12.175742 9.859101 8.844176 8.507831 29 C 11.977701 11.100382 8.854975 7.920838 7.522775 30 C 10.613764 9.797335 7.528355 6.552863 6.197601 31 C 14.299503 13.511060 11.215543 10.236611 9.863239 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195541 5.483786 4.174835 2.766743 2.218538 35 H 7.454249 6.919465 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882035 38 H 11.217628 11.003699 8.618404 7.404168 7.350353 39 H 13.432661 13.014002 10.621114 9.482155 9.287512 40 H 12.408051 11.373866 9.223646 8.393298 7.924345 41 H 9.942568 8.981510 6.797482 5.919170 5.502502 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742882 4.083297 3.661889 2.647708 22 C 3.118579 4.179309 4.711223 4.633634 3.880059 23 C 4.785104 5.670366 6.419448 6.697107 6.157760 24 C 4.862172 5.630147 6.080294 6.236514 5.774572 25 C 6.107489 6.701702 6.966276 7.141180 6.828480 26 C 7.155356 7.721692 8.096230 8.395791 8.118496 27 C 8.360345 8.825413 9.067417 9.361573 9.174835 28 C 8.658364 9.038493 9.058587 9.245176 9.130756 29 C 7.822657 8.191386 8.070050 8.127881 8.011516 30 C 6.521203 6.990976 6.966153 7.000426 6.782484 31 C 10.017857 10.326300 10.263065 10.451487 10.406345 32 H 5.664165 6.313779 7.002078 6.630670 5.798993 33 H 5.513595 6.103208 5.986532 4.899296 3.914148 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171173 38 H 7.190542 7.817526 8.373583 8.754053 8.426591 39 H 9.207528 9.664829 9.977550 10.338986 10.161637 40 H 8.326655 8.617267 8.319269 8.282088 8.232146 41 H 5.995465 6.454594 6.286851 6.171623 5.937239 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010790 6.458561 8.787052 8.609344 9.786120 34 H 2.952530 3.073433 4.322283 4.697472 6.032269 35 H 4.929626 5.373520 6.847107 6.424918 7.131652 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351374 43 H 3.057996 4.073608 6.035688 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926234 13.247794 13.643860 12.776482 11.402043 33 H 11.074169 12.194519 12.175153 11.023475 9.775733 34 H 6.937786 8.214771 8.683273 7.987240 6.667043 35 H 8.197051 9.055446 8.979429 8.022990 7.045077 36 H 6.270535 7.329571 7.304653 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631804 9.740128 9.747507 8.640731 7.374739 43 H 8.487238 9.693057 9.916910 8.980129 7.666307 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073586 5.610191 6.085544 0.000000 35 H 10.098257 8.024355 6.979204 4.187780 0.000000 36 H 8.618721 6.901069 4.882458 3.961572 5.184233 37 H 6.628427 9.736953 9.759678 5.032445 7.664701 38 H 4.579120 11.772934 11.295725 6.813350 8.525170 39 H 2.673591 14.052630 13.176769 8.982349 9.940563 40 H 2.673766 13.255369 11.196545 8.610448 8.216694 41 H 4.593569 10.783059 8.885527 6.287913 6.415611 42 H 11.050029 5.198644 2.576485 4.789561 6.248638 43 H 11.272324 4.796763 3.545952 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514091 6.336646 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882131 10.717031 8.887260 43 H 3.194339 6.906356 8.550959 10.577578 9.394381 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010069 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977797648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2213 2162. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1678 174. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000933 0.000000182 -0.000000483 2 9 0.000000581 0.000001931 -0.000000454 3 9 0.000001405 -0.000000092 0.000000595 4 8 -0.000000467 -0.000000049 -0.000000189 5 1 -0.000000404 0.000000084 -0.000000229 6 7 0.000000839 -0.000000201 0.000000587 7 7 -0.000000014 -0.000000212 0.000000056 8 7 0.000000458 -0.000000378 0.000000460 9 7 -0.000000264 -0.000000203 -0.000000169 10 7 -0.000000672 -0.000000563 -0.000000134 11 6 0.000000411 0.000000174 0.000000052 12 6 0.000000924 -0.000000444 0.000000408 13 6 0.000000259 -0.000000694 0.000000425 14 6 0.000000057 -0.000000111 0.000000125 15 6 0.000000416 0.000000129 0.000000118 16 6 0.000000353 0.000000938 -0.000000250 17 6 0.000000854 0.000001322 -0.000000142 18 6 0.000001247 0.000001260 0.000000153 19 6 0.000001434 0.000000899 0.000000389 20 6 0.000001157 0.000000225 0.000000473 21 6 0.000000062 -0.000000242 0.000000197 22 6 -0.000000296 -0.000000158 -0.000000165 23 6 -0.000001166 0.000000011 -0.000000580 24 6 -0.000000768 -0.000000166 -0.000000220 25 6 -0.000000721 -0.000000220 -0.000000215 26 6 -0.000001165 -0.000000123 -0.000000494 27 6 -0.000001175 -0.000000295 -0.000000505 28 6 -0.000000662 -0.000000420 -0.000000246 29 6 -0.000000197 -0.000000454 0.000000028 30 6 -0.000000242 -0.000000399 0.000000058 31 6 -0.000000684 -0.000000426 0.000000063 32 1 0.000000181 0.000000312 -0.000000008 33 1 0.000001256 -0.000000676 0.000000867 34 1 -0.000000090 0.000001002 -0.000000433 35 1 0.000001558 0.000001564 0.000000121 36 1 0.000000372 -0.000000572 0.000000378 37 1 -0.000001575 0.000000164 -0.000000793 38 1 -0.000001541 0.000000036 -0.000000737 39 1 -0.000001524 -0.000000118 -0.000000651 40 1 0.000000137 -0.000000642 0.000000337 41 1 0.000000115 -0.000000490 0.000000249 42 1 0.000000608 -0.000000854 0.000000622 43 1 -0.000000126 -0.000001033 0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001931 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 0.000000181 RMS 0.000000050 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -3.14D-11 DEPred=-2.38D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-5.98213581D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37228 0.62772 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001088 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19205 0.00000 0.00000 0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02310 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24751 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68798 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D86 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D87 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D88 3.14096 0.00000 0.00000 -0.00000 -0.00000 3.14095 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.197831D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732456 5.276432 7.318768 2 9 0 -1.124401 7.878718 3.771778 3 9 0 3.833941 9.718397 3.960071 4 8 0 3.139073 5.677520 4.877579 5 1 0 3.376409 5.429722 3.957973 6 7 0 5.319152 7.406062 0.969660 7 7 0 4.495491 6.001706 2.519264 8 7 0 4.997229 7.112994 3.110242 9 7 0 2.016846 7.547583 8.471756 10 7 0 -0.447706 9.373966 15.437932 11 6 0 4.708875 6.227694 1.237357 12 6 0 5.478513 7.936201 2.169392 13 6 0 4.933971 7.260238 4.555035 14 6 0 3.530279 6.987449 5.059165 15 6 0 2.380738 8.044584 4.920329 16 6 0 1.044458 7.520401 4.566190 17 6 0 0.090684 8.348042 4.105455 18 6 0 0.283318 9.778598 4.194146 19 6 0 1.558808 10.217526 4.182714 20 6 0 2.589550 9.395964 4.384078 21 6 0 3.039332 7.615314 6.291259 22 6 0 2.290206 6.928042 7.363106 23 6 0 1.089568 5.482286 8.895307 24 6 0 1.332996 6.743724 9.357240 25 6 0 0.942552 7.293527 10.668600 26 6 0 0.246952 6.522292 11.606552 27 6 0 -0.112742 7.051932 12.832782 28 6 0 0.221300 8.374066 13.142940 29 6 0 0.915931 9.154778 12.215111 30 6 0 1.270499 8.614387 10.990985 31 6 0 -0.148953 8.927363 14.412678 32 1 0 4.414241 5.518376 0.477271 33 1 0 5.925166 8.892199 2.399017 34 1 0 0.837593 6.466777 4.694188 35 1 0 -0.579331 10.398803 4.431515 36 1 0 3.646339 8.420477 6.691199 37 1 0 0.579839 4.667487 9.386907 38 1 0 -0.019732 5.495967 11.383294 39 1 0 -0.651399 6.446383 13.552227 40 1 0 1.174655 10.179412 12.455778 41 1 0 1.808496 9.212754 10.266858 42 1 0 5.278492 8.256948 4.810768 43 1 0 5.595317 6.522905 5.016536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845847 4.923950 4.201589 0.000000 5 H 3.744466 5.127333 4.313012 0.981533 0.000000 6 N 7.596768 7.042347 4.061441 4.797128 4.075559 7 N 5.585305 6.056001 4.040714 2.739821 1.910339 8 N 5.634127 6.204701 2.977175 2.938845 2.485781 9 N 2.562885 5.662763 5.326309 4.204121 5.167976 10 N 9.352204 11.781038 12.255302 11.749458 12.726758 11 C 6.837217 6.570866 4.512615 4.002273 3.132727 12 C 6.900970 6.794809 3.014527 4.231890 3.728310 13 C 4.671552 6.140023 2.758006 2.414682 2.476543 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958884 16 C 3.617378 2.337399 3.602746 2.807238 3.190433 17 C 4.738732 1.344633 3.988857 4.125596 4.397083 18 C 5.668577 2.402002 3.558839 5.043933 5.341883 19 C 5.854861 3.583086 2.339857 4.857132 5.126134 20 C 5.130064 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873792 3.238642 2.400725 3.214755 22 C 1.743808 5.045886 4.663673 2.908990 3.875529 23 C 1.714979 6.074133 7.059233 4.514501 5.441477 24 C 2.543202 6.206803 6.650777 4.946318 5.920660 25 C 3.989234 7.223635 7.697044 6.400946 7.377665 26 C 4.705739 8.068717 9.030518 7.372725 8.335944 27 C 6.079597 9.154716 10.070320 8.703365 9.673054 28 C 6.767562 9.480241 9.959090 9.170657 10.148275 29 C 6.299401 8.779588 8.773718 8.418613 9.386709 30 C 4.984026 7.641578 7.564643 7.034947 8.002512 31 C 8.197106 10.736849 11.213660 10.596731 11.574218 32 H 7.352319 6.863057 5.486968 4.584113 3.633213 33 H 7.406521 7.253139 2.737283 4.923388 4.573320 34 H 3.017635 2.587245 4.482194 2.439953 2.839557 35 H 6.318170 2.661426 4.490231 6.026277 6.368978 36 H 3.733873 5.619296 3.029662 3.327213 4.060541 37 H 2.444696 6.689254 8.096383 5.282413 6.154278 38 H 4.431560 8.051893 9.369309 7.234317 8.165388 39 H 6.775511 9.896085 11.083041 9.497807 10.454977 40 H 7.123146 9.273118 8.914110 9.030784 9.980979 41 H 4.918500 7.250352 6.643317 6.581234 7.521417 42 H 5.267629 6.497661 2.224016 3.351869 3.512603 43 H 4.666441 6.967228 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149584 0.000000 10 N 15.699051 14.237252 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892125 12.323463 14 C 4.483230 2.890401 2.442540 3.774918 11.368318 15 C 4.964853 3.796135 3.315162 3.604451 10.972117 16 C 5.587585 4.290217 4.232039 4.024888 11.129108 17 C 6.169070 5.236757 5.156547 4.838948 11.391550 18 C 6.433184 5.900215 5.522793 5.126451 11.274789 19 C 5.689309 5.400399 4.755108 5.072897 11.463753 20 C 4.802987 4.316379 3.554086 4.522567 11.463556 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641275 8.983533 8.579147 2.458612 5.385868 26 C 11.817433 10.044894 9.751991 3.743086 4.826393 27 C 13.052377 11.344930 10.983775 4.878459 3.505831 28 C 13.233059 11.694413 11.182791 5.072181 2.591208 29 C 12.202726 10.805765 10.184523 4.219928 3.506299 30 C 10.875596 9.433808 8.845835 2.835775 4.827477 31 C 14.592096 13.098994 12.550704 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902435 4.280982 4.497672 4.102292 11.204097 35 H 7.465456 6.981761 6.606082 5.585081 11.054810 36 H 6.046763 4.896586 4.044461 2.566627 9.704416 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809590 4.102905 5.626911 39 H 13.960281 12.182548 11.890601 5.843231 3.488283 40 H 12.521949 11.278984 10.552441 4.848529 3.489133 41 H 10.100828 8.806588 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123271 43 H 4.151317 2.778063 2.083235 5.078776 12.379507 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144347 2.695856 1.567882 0.000000 16 C 5.116656 5.057506 3.898219 2.589665 1.478453 17 C 5.835200 5.739918 4.984262 3.819894 2.449582 18 C 6.398208 5.872317 5.301033 4.368240 2.816614 19 C 5.875101 4.962056 4.502877 3.884361 2.437483 20 C 4.942805 3.921971 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902340 24 C 8.808822 8.382867 6.024531 4.833312 4.740905 25 C 10.211245 9.655284 7.301247 6.185126 5.972863 26 C 11.292287 10.882479 8.499211 7.339270 7.181643 27 C 12.584961 12.072777 9.697102 8.585155 8.355221 28 C 12.903028 12.175745 9.859107 8.844177 8.507824 29 C 11.977701 11.100385 8.854981 7.920839 7.522768 30 C 10.613764 9.797337 7.528359 6.552864 6.197594 31 C 14.299503 13.511063 11.215549 10.236612 9.863231 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195543 5.483789 4.174836 2.766743 2.218538 35 H 7.454255 6.919472 6.345261 5.377748 3.813566 36 H 5.973414 4.902869 2.750881 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003700 8.618407 7.404168 7.350349 39 H 13.432661 13.014004 10.621119 9.482156 9.287506 40 H 12.408051 11.373870 9.223652 8.393299 7.924337 41 H 9.942568 8.981512 6.797487 5.919171 5.502496 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118576 4.179305 4.711218 4.633631 3.880058 23 C 4.785102 5.670362 6.419443 6.697105 6.157760 24 C 4.862164 5.630135 6.080282 6.236506 5.774569 25 C 6.107477 6.701683 6.966257 7.141167 6.828474 26 C 7.155344 7.721673 8.096210 8.395778 8.118490 27 C 8.360330 8.825390 9.067392 9.361557 9.174828 28 C 8.658347 9.038466 9.058558 9.245157 9.130747 29 C 7.822640 8.191359 8.070020 8.127861 8.011507 30 C 6.521188 6.990953 6.966128 7.000409 6.782476 31 C 10.017839 10.326271 10.263034 10.451466 10.406335 32 H 5.664167 6.313785 7.002083 6.630673 5.798993 33 H 5.513599 6.103215 5.986539 4.899302 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403371 3.725543 2.718674 37 H 5.620881 6.455966 7.292198 7.671046 7.171173 38 H 7.190532 7.817510 8.373567 8.754043 8.426586 39 H 9.207514 9.664806 9.977526 10.338970 10.161630 40 H 8.326637 8.617238 8.319237 8.282065 8.232135 41 H 5.995451 6.454571 6.286826 6.171606 5.937231 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010791 6.458562 8.787053 8.609346 9.786123 34 H 2.952529 3.073430 4.322281 4.697465 6.032257 35 H 4.929623 5.373513 6.847101 6.424901 7.131626 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207028 7.351378 43 H 3.057995 4.073608 6.035688 6.087516 7.361244 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776481 11.402042 33 H 11.074172 12.194522 12.175157 11.023479 9.775737 34 H 6.937774 8.214758 8.683258 7.987225 6.667030 35 H 8.197026 9.055414 8.979392 8.022952 7.045044 36 H 6.270537 7.329573 7.304656 6.205476 4.916338 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631808 9.740133 9.747513 8.640737 7.374745 43 H 8.487245 9.693065 9.916920 8.980139 7.666315 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461955 4.166375 0.000000 34 H 10.073569 5.610193 6.085548 0.000000 35 H 10.098216 8.024361 6.979211 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184229 37 H 6.628427 9.736953 9.759679 5.032444 7.664696 38 H 4.579120 11.772933 11.295727 6.813341 8.525150 39 H 2.673591 14.052628 13.176772 8.982336 9.940533 40 H 2.673766 13.255368 11.196549 8.610432 8.216653 41 H 4.593569 10.783058 8.885531 6.287900 6.415579 42 H 11.050036 5.198644 2.576485 4.789561 6.248637 43 H 11.272336 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514095 6.336646 4.950902 4.297927 0.000000 41 H 4.097646 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882134 10.717036 8.887267 43 H 3.194338 6.906355 8.550964 10.577587 9.394393 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010078 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201964 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980845817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000010 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1770 1270. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2571 1356. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001016 0.000000054 -0.000000531 2 9 0.000000639 0.000001924 -0.000000483 3 9 0.000001240 -0.000000157 0.000000717 4 8 -0.000000458 -0.000000014 -0.000000184 5 1 -0.000000408 0.000000081 -0.000000211 6 7 0.000000881 -0.000000152 0.000000450 7 7 0.000000111 -0.000000044 0.000000073 8 7 0.000000431 -0.000000465 0.000000325 9 7 -0.000000310 -0.000000228 0.000000081 10 7 -0.000000656 -0.000000526 0.000000024 11 6 0.000000327 -0.000000006 0.000000149 12 6 0.000000864 -0.000000404 0.000000695 13 6 0.000000216 -0.000000682 0.000000346 14 6 0.000000144 -0.000000123 0.000000082 15 6 0.000000522 0.000000306 0.000000135 16 6 0.000000369 0.000000874 -0.000000178 17 6 0.000000653 0.000001396 -0.000000203 18 6 0.000001395 0.000001338 0.000000073 19 6 0.000001592 0.000000559 0.000000451 20 6 0.000001121 0.000000462 0.000000352 21 6 0.000000139 -0.000000218 0.000000052 22 6 -0.000000386 -0.000000165 -0.000000050 23 6 -0.000001196 0.000000082 -0.000000540 24 6 -0.000000685 -0.000000109 -0.000000357 25 6 -0.000000716 -0.000000230 -0.000000283 26 6 -0.000001195 -0.000000113 -0.000000504 27 6 -0.000001161 -0.000000167 -0.000000446 28 6 -0.000000682 -0.000000372 -0.000000111 29 6 -0.000000238 -0.000000539 0.000000128 30 6 -0.000000233 -0.000000399 0.000000051 31 6 -0.000000621 -0.000000565 -0.000000311 32 1 0.000000192 0.000000300 -0.000000041 33 1 0.000001257 -0.000000665 0.000000839 34 1 -0.000000113 0.000000900 -0.000000416 35 1 0.000001497 0.000001583 0.000000094 36 1 0.000000378 -0.000000555 0.000000402 37 1 -0.000001563 0.000000176 -0.000000812 38 1 -0.000001561 0.000000027 -0.000000750 39 1 -0.000001518 -0.000000124 -0.000000673 40 1 0.000000166 -0.000000651 0.000000331 41 1 0.000000116 -0.000000500 0.000000255 42 1 0.000000609 -0.000000867 0.000000626 43 1 -0.000000144 -0.000001021 0.000000351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001924 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 0.000000179 RMS 0.000000028 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= 1.36D-11 DEPred=-9.20D-12 R=-1.48D+00 Trust test=-1.48D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-8.97067126D-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= 6.81178880D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 -0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32128 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00000 -0.00000 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00001 -0.00001 -0.09142 D76 3.02310 -0.00000 0.00000 -0.00001 -0.00001 3.02309 D77 1.24751 -0.00000 0.00000 -0.00001 -0.00001 1.24750 D78 -1.92117 -0.00000 0.00000 -0.00001 -0.00001 -1.92118 D79 -2.68798 -0.00000 0.00000 -0.00001 -0.00001 -2.68799 D80 0.42653 -0.00000 0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D86 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D87 -0.00063 -0.00000 0.00000 -0.00001 -0.00001 -0.00064 D88 3.14095 -0.00000 0.00000 -0.00002 -0.00002 3.14094 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.816248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732438 5.276441 7.318764 2 9 0 -1.124399 7.878699 3.771744 3 9 0 3.833934 9.718401 3.960072 4 8 0 3.139074 5.677523 4.877584 5 1 0 3.376415 5.429724 3.957980 6 7 0 5.319161 7.406063 0.969669 7 7 0 4.495501 6.001707 2.519273 8 7 0 4.997233 7.112998 3.110251 9 7 0 2.016837 7.547588 8.471756 10 7 0 -0.447673 9.373953 15.437952 11 6 0 4.708888 6.227692 1.237367 12 6 0 5.478516 7.936205 2.169400 13 6 0 4.933968 7.260246 4.555043 14 6 0 3.530275 6.987454 5.059167 15 6 0 2.380730 8.044585 4.920323 16 6 0 1.044455 7.520395 4.566176 17 6 0 0.090681 8.348030 4.105430 18 6 0 0.283309 9.778587 4.194115 19 6 0 1.558797 10.217520 4.182693 20 6 0 2.589541 9.395964 4.384069 21 6 0 3.039320 7.615321 6.291257 22 6 0 2.290194 6.928049 7.363104 23 6 0 1.089554 5.482293 8.895304 24 6 0 1.332987 6.743729 9.357239 25 6 0 0.942550 7.293529 10.668603 26 6 0 0.246937 6.522298 11.606549 27 6 0 -0.112749 7.051935 12.832782 28 6 0 0.221315 8.374061 13.142951 29 6 0 0.915959 9.154769 12.215128 30 6 0 1.270518 8.614381 10.990998 31 6 0 -0.148929 8.927354 14.412693 32 1 0 4.414260 5.518371 0.477282 33 1 0 5.925164 8.892205 2.399023 34 1 0 0.837592 6.466771 4.694178 35 1 0 -0.579345 10.398790 4.431474 36 1 0 3.646322 8.420487 6.691197 37 1 0 0.579826 4.667494 9.386905 38 1 0 -0.019764 5.495980 11.383282 39 1 0 -0.651416 6.446390 13.552222 40 1 0 1.174700 10.179396 12.455802 41 1 0 1.808525 9.212745 10.266875 42 1 0 5.278486 8.256957 4.810774 43 1 0 5.595314 6.522915 5.016548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127328 4.313013 0.981533 0.000000 6 N 7.596767 7.042335 4.061443 4.797127 4.075559 7 N 5.585305 6.055994 4.040716 2.739821 1.910340 8 N 5.634128 6.204696 2.977177 2.938845 2.485781 9 N 2.562885 5.662783 5.326309 4.204120 5.167976 10 N 9.352203 11.781092 12.255306 11.749455 12.726757 11 C 6.837216 6.570855 4.512617 4.002273 3.132727 12 C 6.900970 6.794800 3.014528 4.231890 3.728310 13 C 4.671555 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959440 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958883 16 C 3.617373 2.337399 3.602746 2.807237 3.190430 17 C 4.738728 1.344633 3.988858 4.125595 4.397079 18 C 5.668573 2.402002 3.558839 5.043932 5.341879 19 C 5.854858 3.583086 2.339856 4.857131 5.126132 20 C 5.130061 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045894 4.663670 2.908989 3.875529 23 C 1.714979 6.074143 7.059231 4.514501 5.441476 24 C 2.543202 6.206824 6.650776 4.946317 5.920659 25 C 3.989234 7.223667 7.697044 6.400944 7.377664 26 C 4.705738 8.068739 9.030516 7.372724 8.335943 27 C 6.079597 9.154747 10.070320 8.703363 9.673052 28 C 6.767562 9.480287 9.959093 9.170655 10.148274 29 C 6.299400 8.779643 8.773722 8.418611 9.386708 30 C 4.984026 7.641628 7.564647 7.034945 8.002511 31 C 8.197106 10.736900 11.213663 10.596729 11.574216 32 H 7.352317 6.863044 5.486971 4.584113 3.633214 33 H 7.406521 7.253131 2.737283 4.923388 4.573319 34 H 3.017629 2.587245 4.482195 2.439952 2.839555 35 H 6.318167 2.661426 4.490231 6.026277 6.368975 36 H 3.733874 5.619299 3.029658 3.327213 4.060541 37 H 2.444696 6.689264 8.096381 5.282412 6.154277 38 H 4.431560 8.051899 9.369305 7.234316 8.165387 39 H 6.775511 9.896109 11.083040 9.497806 10.454976 40 H 7.123146 9.273184 8.914117 9.030781 9.980978 41 H 4.918500 7.250411 6.643323 6.581232 7.521415 42 H 5.267632 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149582 0.000000 10 N 15.699050 14.237249 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892122 12.323454 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964852 3.796136 3.315162 3.604456 10.972128 16 C 5.587579 4.290215 4.232037 4.024900 11.129134 17 C 6.169060 5.236752 5.156543 4.838966 11.391593 18 C 6.433174 5.900211 5.522789 5.126470 11.274836 19 C 5.689302 5.400396 4.755106 5.072909 11.463786 20 C 4.802984 4.316379 3.554086 4.522573 11.463572 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044894 9.751990 3.743086 4.826393 27 C 13.052375 11.344929 10.983772 4.878459 3.505831 28 C 13.233058 11.694411 11.182787 5.072180 2.591208 29 C 12.202725 10.805763 10.184518 4.219928 3.506298 30 C 10.875595 9.433806 8.845831 2.835775 4.827477 31 C 14.592095 13.098991 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196467 33 H 2.149166 3.226977 2.128962 7.345822 14.520978 34 H 5.902431 4.280981 4.497671 4.102302 11.204119 35 H 7.465446 6.981756 6.606078 5.585104 11.054871 36 H 6.046762 4.896586 4.044461 2.566625 9.704411 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960625 9.809590 4.102905 5.626911 39 H 13.960280 12.182548 11.890600 5.843231 3.488282 40 H 12.521949 11.278982 10.552435 4.848529 3.489133 41 H 10.100827 8.806585 8.111354 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954225 12.123262 43 H 4.151318 2.778062 2.083235 5.078771 12.379489 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144346 2.695857 1.567883 0.000000 16 C 5.116651 5.057502 3.898219 2.589665 1.478453 17 C 5.835191 5.739911 4.984261 3.819894 2.449582 18 C 6.398200 5.872310 5.301032 4.368240 2.816614 19 C 5.875095 4.962051 4.502877 3.884361 2.437482 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024528 4.833311 4.740909 25 C 10.211245 9.655282 7.301242 6.185125 5.972869 26 C 11.292286 10.882478 8.499209 7.339270 7.181646 27 C 12.584960 12.072775 9.697098 8.585154 8.355226 28 C 12.903028 12.175742 9.859099 8.844176 8.507834 29 C 11.977701 11.100381 8.854971 7.920838 7.522781 30 C 10.613764 9.797334 7.528351 6.552862 6.197607 31 C 14.299503 13.511060 11.215541 10.236611 9.863242 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879962 4.054619 4.431527 34 H 5.195540 5.483786 4.174836 2.766743 2.218538 35 H 7.454246 6.919464 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001985 5.728584 5.882036 38 H 11.217627 11.003700 8.618408 7.404168 7.350347 39 H 13.432660 13.014002 10.621117 9.482156 9.287509 40 H 12.408052 11.373865 9.223640 8.393297 7.924354 41 H 9.942569 8.981508 6.797476 5.919169 5.502512 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742883 4.083298 3.661889 2.647708 22 C 3.118580 4.179311 4.711225 4.633635 3.880059 23 C 4.785106 5.670369 6.419451 6.697109 6.157761 24 C 4.862175 5.630152 6.080299 6.236517 5.774573 25 C 6.107492 6.701708 6.966284 7.141185 6.828483 26 C 7.155353 7.721690 8.096228 8.395790 8.118495 27 C 8.360344 8.825414 9.067418 9.361573 9.174835 28 C 8.658369 9.038502 9.058598 9.245184 9.130760 29 C 7.822668 8.191404 8.070070 8.127896 8.011525 30 C 6.521214 6.990994 6.966173 7.000441 6.782492 31 C 10.017863 10.326311 10.263078 10.451496 10.406350 32 H 5.664163 6.313776 7.002074 6.630667 5.798992 33 H 5.513596 6.103208 5.986532 4.899296 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403375 3.725545 2.718673 37 H 5.620885 6.455973 7.292205 7.671049 7.171174 38 H 7.190532 7.817514 8.373572 8.754044 8.426585 39 H 9.207523 9.664824 9.977546 10.338982 10.161635 40 H 8.326671 8.617292 8.319297 8.282109 8.232158 41 H 5.995483 6.454621 6.286882 6.171646 5.937252 42 H 4.304575 5.236328 5.258082 4.251398 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010790 6.458562 8.787052 8.609344 9.786121 34 H 2.952530 3.073433 4.322284 4.697474 6.032271 35 H 4.929627 5.373522 6.847112 6.424924 7.131661 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207026 7.351374 43 H 3.057996 4.073607 6.035687 6.087511 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643860 12.776483 11.402044 33 H 11.074170 12.194520 12.175153 11.023474 9.775732 34 H 6.937782 8.214770 8.683278 7.987249 6.667053 35 H 8.197050 9.055447 8.979443 8.023015 7.045101 36 H 6.270536 7.329571 7.304652 6.205470 4.916332 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631806 9.740129 9.747505 8.640727 7.374735 43 H 8.487240 9.693057 9.916906 8.980120 7.666299 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461950 4.166375 0.000000 34 H 10.073590 5.610189 6.085545 0.000000 35 H 10.098273 8.024351 6.979204 4.187780 0.000000 36 H 8.618720 6.901069 4.882458 3.961573 5.184235 37 H 6.628427 9.736953 9.759678 5.032447 7.664706 38 H 4.579120 11.772932 11.295727 6.813341 8.525158 39 H 2.673591 14.052628 13.176770 8.982344 9.940559 40 H 2.673766 13.255371 11.196543 8.610461 8.216730 41 H 4.593569 10.783060 8.885525 6.287928 6.415647 42 H 11.050028 5.198644 2.576485 4.789562 6.248639 43 H 11.272320 4.796763 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243083 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514088 6.336645 4.950902 4.297927 0.000000 41 H 4.097639 4.789922 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882135 10.717034 8.887254 43 H 3.194339 6.906354 8.550965 10.577581 9.394370 41 42 43 41 H 0.000000 42 H 6.536299 0.000000 43 H 7.010056 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976483188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3307 1211. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000975 0.000000194 -0.000000448 2 9 0.000000647 0.000001920 -0.000000438 3 9 0.000001355 -0.000000099 0.000000661 4 8 -0.000000415 -0.000000019 -0.000000270 5 1 -0.000000411 0.000000062 -0.000000180 6 7 0.000000864 -0.000000122 0.000000455 7 7 0.000000012 -0.000000152 0.000000077 8 7 0.000000420 -0.000000417 0.000000358 9 7 -0.000000164 -0.000000218 -0.000000243 10 7 -0.000000647 -0.000000595 -0.000000198 11 6 0.000000395 0.000000110 0.000000204 12 6 0.000000919 -0.000000507 0.000000505 13 6 0.000000218 -0.000000672 0.000000417 14 6 -0.000000067 -0.000000240 0.000000159 15 6 0.000000572 0.000000300 0.000000043 16 6 0.000000252 0.000000970 -0.000000236 17 6 0.000000815 0.000001374 -0.000000188 18 6 0.000001281 0.000001150 0.000000163 19 6 0.000001416 0.000000960 0.000000379 20 6 0.000001155 0.000000165 0.000000432 21 6 0.000000087 -0.000000272 0.000000296 22 6 -0.000000266 -0.000000137 -0.000000184 23 6 -0.000001122 -0.000000004 -0.000000642 24 6 -0.000000830 -0.000000201 -0.000000191 25 6 -0.000000715 -0.000000180 -0.000000208 26 6 -0.000001178 -0.000000141 -0.000000472 27 6 -0.000001128 -0.000000078 -0.000000410 28 6 -0.000000723 -0.000000400 -0.000000117 29 6 -0.000000286 -0.000000513 0.000000185 30 6 -0.000000255 -0.000000409 0.000000061 31 6 -0.000000619 -0.000000507 -0.000000121 32 1 0.000000188 0.000000327 -0.000000028 33 1 0.000001245 -0.000000657 0.000000866 34 1 -0.000000084 0.000000968 -0.000000436 35 1 0.000001568 0.000001571 0.000000101 36 1 0.000000347 -0.000000553 0.000000386 37 1 -0.000001596 0.000000161 -0.000000796 38 1 -0.000001542 0.000000013 -0.000000747 39 1 -0.000001500 -0.000000126 -0.000000685 40 1 0.000000131 -0.000000667 0.000000303 41 1 0.000000119 -0.000000472 0.000000216 42 1 0.000000607 -0.000000839 0.000000625 43 1 -0.000000093 -0.000001045 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000167 RMS 0.000000045 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= 2.41D-11 DEPred=-2.82D-12 R=-8.56D+00 Trust test=-8.56D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-4.24430580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10256 0.89744 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 -0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 -0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 -0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 -0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 0.00000 -0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 0.00000 -0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 0.00000 -0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 -0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07981 0.00000 0.00000 -0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 -0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 -0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00001 -0.00001 0.00000 -0.09142 D76 3.02309 0.00000 0.00001 -0.00001 0.00000 3.02309 D77 1.24750 0.00000 0.00001 -0.00001 0.00000 1.24750 D78 -1.92118 0.00000 0.00001 -0.00001 0.00000 -1.92118 D79 -2.68799 0.00000 0.00001 -0.00001 0.00000 -2.68798 D80 0.42653 0.00000 0.00001 -0.00001 0.00000 0.42653 D81 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D86 0.00003 0.00000 0.00001 0.00000 0.00002 0.00004 D87 -0.00064 0.00000 0.00001 0.00000 0.00002 -0.00063 D88 3.14094 0.00000 0.00001 0.00000 0.00002 3.14095 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 -0.00000 0.00000 0.00000 3.14149 D99 3.14117 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.753022D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732438 5.276440 7.318763 2 9 0 -1.124399 7.878710 3.771750 3 9 0 3.833939 9.718399 3.960074 4 8 0 3.139071 5.677522 4.877583 5 1 0 3.376411 5.429723 3.957978 6 7 0 5.319159 7.406061 0.969668 7 7 0 4.495498 6.001705 2.519271 8 7 0 4.997232 7.112995 3.110249 9 7 0 2.016839 7.547586 8.471756 10 7 0 -0.447681 9.373956 15.437947 11 6 0 4.708884 6.227692 1.237364 12 6 0 5.478516 7.936202 2.169399 13 6 0 4.933968 7.260241 4.555042 14 6 0 3.530275 6.987452 5.059167 15 6 0 2.380732 8.044585 4.920324 16 6 0 1.044456 7.520399 4.566178 17 6 0 0.090683 8.348038 4.105435 18 6 0 0.283315 9.778594 4.194122 19 6 0 1.558804 10.217524 4.182699 20 6 0 2.589546 9.395965 4.384072 21 6 0 3.039322 7.615318 6.291258 22 6 0 2.290195 6.928047 7.363104 23 6 0 1.089553 5.482292 8.895303 24 6 0 1.332988 6.743728 9.357239 25 6 0 0.942550 7.293528 10.668602 26 6 0 0.246952 6.522292 11.606555 27 6 0 -0.112736 7.051930 12.832787 28 6 0 0.221312 8.374062 13.142948 29 6 0 0.915941 9.154774 12.215119 30 6 0 1.270503 8.614386 10.990990 31 6 0 -0.148934 8.927356 14.412690 32 1 0 4.414254 5.518372 0.477279 33 1 0 5.925166 8.892202 2.399023 34 1 0 0.837591 6.466775 4.694179 35 1 0 -0.579337 10.398798 4.431484 36 1 0 3.646326 8.420483 6.691198 37 1 0 0.579823 4.667494 9.386903 38 1 0 -0.019736 5.495969 11.383295 39 1 0 -0.651392 6.446381 13.552232 40 1 0 1.174670 10.179406 12.455788 41 1 0 1.808499 9.212753 10.266863 42 1 0 5.278489 8.256952 4.810774 43 1 0 5.595314 6.522909 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245438 0.000000 3 F 5.952151 5.291978 0.000000 4 O 2.845847 4.923948 4.201589 0.000000 5 H 3.744465 5.127329 4.313013 0.981533 0.000000 6 N 7.596767 7.042336 4.061442 4.797127 4.075559 7 N 5.585305 6.055996 4.040716 2.739821 1.910340 8 N 5.634128 6.204697 2.977177 2.938845 2.485781 9 N 2.562885 5.662780 5.326309 4.204120 5.167976 10 N 9.352203 11.781081 12.255305 11.749456 12.726757 11 C 6.837216 6.570857 4.512617 4.002273 3.132727 12 C 6.900970 6.794801 3.014528 4.231890 3.728310 13 C 4.671554 6.140021 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602746 2.807237 3.190431 17 C 4.738728 1.344633 3.988858 4.125595 4.397080 18 C 5.668574 2.402002 3.558839 5.043932 5.341880 19 C 5.854858 3.583086 2.339856 4.857131 5.126133 20 C 5.130061 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045892 4.663671 2.908989 3.875529 23 C 1.714979 6.074141 7.059231 4.514501 5.441476 24 C 2.543202 6.206820 6.650776 4.946317 5.920659 25 C 3.989234 7.223662 7.697044 6.400944 7.377664 26 C 4.705738 8.068744 9.030518 7.372724 8.335943 27 C 6.079597 9.154749 10.070321 8.703363 9.673053 28 C 6.767562 9.480278 9.959092 9.170655 10.148274 29 C 6.299400 8.779624 8.773720 8.418612 9.386708 30 C 4.984026 7.641610 7.564644 7.034946 8.002511 31 C 8.197106 10.736889 11.213662 10.596729 11.574217 32 H 7.352317 6.863047 5.486971 4.584113 3.633214 33 H 7.406520 7.253131 2.737282 4.923387 4.573319 34 H 3.017630 2.587245 4.482195 2.439952 2.839555 35 H 6.318167 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029658 3.327213 4.060541 37 H 2.444696 6.689261 8.096381 5.282412 6.154277 38 H 4.431560 8.051915 9.369309 7.234315 8.165386 39 H 6.775511 9.896117 11.083042 9.497806 10.454976 40 H 7.123146 9.273157 8.914113 9.030782 9.980978 41 H 4.918500 7.250383 6.643318 6.581233 7.521416 42 H 5.267631 6.497661 2.224015 3.351869 3.512603 43 H 4.666444 6.967226 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664961 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323456 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964852 3.796136 3.315162 3.604455 10.972126 16 C 5.587580 4.290216 4.232037 4.024898 11.129128 17 C 6.169061 5.236754 5.156544 4.838963 11.391584 18 C 6.433176 5.900212 5.522790 5.126466 11.274825 19 C 5.689303 5.400398 4.755106 5.072907 11.463778 20 C 4.802985 4.316380 3.554086 4.522572 11.463568 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044893 9.751989 3.743086 4.826393 27 C 13.052375 11.344929 10.983772 4.878459 3.505831 28 C 13.233058 11.694412 11.182788 5.072181 2.591208 29 C 12.202725 10.805764 10.184520 4.219928 3.506298 30 C 10.875595 9.433807 8.845833 2.835775 4.827477 31 C 14.592095 13.098992 12.550701 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520978 34 H 5.902431 4.280981 4.497671 4.102301 11.204115 35 H 7.465447 6.981757 6.606079 5.585100 11.054857 36 H 6.046762 4.896586 4.044461 2.566625 9.704412 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809588 4.102905 5.626911 39 H 13.960280 12.182547 11.890599 5.843231 3.488283 40 H 12.521948 11.278983 10.552438 4.848529 3.489133 41 H 10.100827 8.806587 8.111357 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123264 43 H 4.151318 2.778062 2.083235 5.078772 12.379493 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567883 0.000000 16 C 5.116652 5.057502 3.898219 2.589665 1.478453 17 C 5.835193 5.739912 4.984261 3.819894 2.449582 18 C 6.398202 5.872310 5.301032 4.368240 2.816614 19 C 5.875097 4.962051 4.502877 3.884361 2.437482 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024529 4.833311 4.740909 25 C 10.211245 9.655282 7.301243 6.185125 5.972868 26 C 11.292287 10.882477 8.499208 7.339269 7.181648 27 C 12.584960 12.072774 9.697097 8.585154 8.355227 28 C 12.903028 12.175742 9.859101 8.844176 8.507832 29 C 11.977701 11.100382 8.854975 7.920838 7.522776 30 C 10.613764 9.797335 7.528354 6.552863 6.197602 31 C 14.299503 13.511060 11.215543 10.236611 9.863240 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195540 5.483786 4.174836 2.766743 2.218538 35 H 7.454248 6.919465 6.345262 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618404 7.404168 7.350353 39 H 13.432660 13.014001 10.621114 9.482155 9.287512 40 H 12.408052 11.373867 9.223646 8.393298 7.924346 41 H 9.942568 8.981510 6.797482 5.919170 5.502503 42 H 4.148687 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742883 4.083297 3.661889 2.647708 22 C 3.118579 4.179310 4.711224 4.633634 3.880059 23 C 4.785105 5.670368 6.419449 6.697108 6.157760 24 C 4.862174 5.630149 6.080296 6.236515 5.774573 25 C 6.107490 6.701704 6.966279 7.141181 6.828481 26 C 7.155357 7.721694 8.096232 8.395793 8.118497 27 C 8.360346 8.825415 9.067419 9.361574 9.174836 28 C 8.658365 9.038495 9.058589 9.245178 9.130757 29 C 7.822659 8.191389 8.070053 8.127883 8.011518 30 C 6.521204 6.990979 6.966156 7.000429 6.782485 31 C 10.017859 10.326303 10.263068 10.451489 10.406346 32 H 5.664164 6.313778 7.002077 6.630668 5.798993 33 H 5.513595 6.103208 5.986532 4.899296 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403374 3.725544 2.718673 37 H 5.620884 6.455971 7.292203 7.671048 7.171174 38 H 7.190542 7.817527 8.373584 8.754054 8.426591 39 H 9.207529 9.664831 9.977552 10.338987 10.161638 40 H 8.326657 8.617270 8.319272 8.282090 8.232148 41 H 5.995467 6.454597 6.286855 6.171626 5.937241 42 H 4.304575 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010790 6.458561 8.787052 8.609344 9.786121 34 H 2.952530 3.073433 4.322284 4.697473 6.032270 35 H 4.929626 5.373520 6.847109 6.424919 7.131654 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207026 7.351374 43 H 3.057996 4.073608 6.035687 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643860 12.776482 11.402043 33 H 11.074169 12.194519 12.175153 11.023476 9.775734 34 H 6.937786 8.214772 8.683274 7.987241 6.667044 35 H 8.197054 9.055448 8.979433 8.022993 7.045080 36 H 6.270535 7.329571 7.304653 6.205472 4.916334 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631804 9.740128 9.747507 8.640731 7.374739 43 H 8.487237 9.693056 9.916909 8.980128 7.666306 31 32 33 34 35 31 C 0.000000 32 H 15.054552 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073587 5.610190 6.085545 0.000000 35 H 10.098260 8.024354 6.979204 4.187780 0.000000 36 H 8.618721 6.901069 4.882458 3.961573 5.184233 37 H 6.628427 9.736953 9.759678 5.032446 7.664703 38 H 4.579120 11.772933 11.295725 6.813351 8.525172 39 H 2.673591 14.052629 13.176769 8.982350 9.940566 40 H 2.673766 13.255369 11.196545 8.610449 8.216698 41 H 4.593569 10.783059 8.885528 6.287915 6.415614 42 H 11.050029 5.198644 2.576485 4.789561 6.248639 43 H 11.272323 4.796763 3.545952 4.768962 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243083 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882131 10.717031 8.887261 43 H 3.194339 6.906355 8.550958 10.577577 9.394381 41 42 43 41 H 0.000000 42 H 6.536306 0.000000 43 H 7.010068 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977583124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000009 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2840 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1132. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2816 1747. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000080 -0.000000493 2 9 0.000000625 0.000001916 -0.000000464 3 9 0.000001354 -0.000000108 0.000000664 4 8 -0.000000428 -0.000000015 -0.000000236 5 1 -0.000000402 0.000000058 -0.000000208 6 7 0.000000892 -0.000000113 0.000000423 7 7 0.000000060 -0.000000094 0.000000085 8 7 0.000000400 -0.000000435 0.000000337 9 7 -0.000000271 -0.000000270 -0.000000069 10 7 -0.000000612 -0.000000612 -0.000000186 11 6 0.000000358 0.000000030 0.000000206 12 6 0.000000894 -0.000000472 0.000000613 13 6 0.000000235 -0.000000671 0.000000372 14 6 -0.000000008 -0.000000220 0.000000125 15 6 0.000000534 0.000000314 0.000000096 16 6 0.000000304 0.000000921 -0.000000193 17 6 0.000000789 0.000001353 -0.000000193 18 6 0.000001338 0.000001254 0.000000123 19 6 0.000001444 0.000000815 0.000000375 20 6 0.000001125 0.000000259 0.000000435 21 6 0.000000117 -0.000000235 0.000000176 22 6 -0.000000310 -0.000000106 -0.000000095 23 6 -0.000001133 0.000000061 -0.000000576 24 6 -0.000000754 -0.000000109 -0.000000288 25 6 -0.000000725 -0.000000211 -0.000000240 26 6 -0.000001194 -0.000000100 -0.000000551 27 6 -0.000001203 -0.000000209 -0.000000478 28 6 -0.000000682 -0.000000415 -0.000000172 29 6 -0.000000158 -0.000000483 0.000000097 30 6 -0.000000220 -0.000000465 0.000000048 31 6 -0.000000702 -0.000000416 0.000000048 32 1 0.000000199 0.000000317 -0.000000038 33 1 0.000001243 -0.000000659 0.000000850 34 1 -0.000000093 0.000000962 -0.000000429 35 1 0.000001537 0.000001576 0.000000093 36 1 0.000000361 -0.000000553 0.000000401 37 1 -0.000001582 0.000000164 -0.000000808 38 1 -0.000001603 0.000000048 -0.000000760 39 1 -0.000001563 -0.000000110 -0.000000679 40 1 0.000000192 -0.000000665 0.000000352 41 1 0.000000153 -0.000000500 0.000000264 42 1 0.000000603 -0.000000852 0.000000627 43 1 -0.000000113 -0.000001032 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000046 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= -2.64D-11 DEPred=-8.75D-12 R= 3.01D+00 Trust test= 3.01D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-6.94655749D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33870 0.66130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 0.00000 0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11365 0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 0.00000 0.00000 3.04262 D55 -2.52024 0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00000 0.00001 0.00001 -0.09141 D76 3.02309 -0.00000 -0.00000 0.00001 0.00001 3.02311 D77 1.24750 -0.00000 -0.00000 0.00001 0.00001 1.24751 D78 -1.92118 -0.00000 -0.00000 0.00001 0.00001 -1.92117 D79 -2.68798 -0.00000 -0.00000 0.00001 0.00001 -2.68798 D80 0.42653 -0.00000 -0.00000 0.00001 0.00001 0.42654 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14154 -0.00000 -0.00001 -0.00000 -0.00001 -3.14155 D86 0.00004 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 D87 -0.00063 -0.00000 -0.00001 -0.00000 -0.00001 -0.00064 D88 3.14095 -0.00000 -0.00001 0.00000 -0.00001 3.14094 D89 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.045652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732461 5.276430 7.318771 2 9 0 -1.124401 7.878713 3.771780 3 9 0 3.833939 9.718398 3.960072 4 8 0 3.139075 5.677519 4.877580 5 1 0 3.376411 5.429722 3.957974 6 7 0 5.319149 7.406065 0.969659 7 7 0 4.495490 6.001708 2.519263 8 7 0 4.997228 7.112996 3.110241 9 7 0 2.016847 7.547582 8.471756 10 7 0 -0.447709 9.373968 15.437930 11 6 0 4.708872 6.227697 1.237356 12 6 0 5.478511 7.936203 2.169391 13 6 0 4.933971 7.260239 4.555034 14 6 0 3.530280 6.987449 5.059165 15 6 0 2.380738 8.044583 4.920329 16 6 0 1.044459 7.520399 4.566191 17 6 0 0.090683 8.348039 4.105457 18 6 0 0.283316 9.778595 4.194147 19 6 0 1.558806 10.217524 4.182715 20 6 0 2.589548 9.395963 4.384079 21 6 0 3.039334 7.615313 6.291259 22 6 0 2.290209 6.928041 7.363107 23 6 0 1.089573 5.482285 8.895309 24 6 0 1.332998 6.743723 9.357240 25 6 0 0.942553 7.293527 10.668600 26 6 0 0.246944 6.522295 11.606548 27 6 0 -0.112752 7.051936 12.832777 28 6 0 0.221299 8.374067 13.142939 29 6 0 0.915938 9.154776 12.215113 30 6 0 1.270507 8.614384 10.990988 31 6 0 -0.148956 8.927365 14.412676 32 1 0 4.414238 5.518379 0.477270 33 1 0 5.925164 8.892202 2.399015 34 1 0 0.837594 6.466774 4.694190 35 1 0 -0.579333 10.398799 4.431517 36 1 0 3.646340 8.420477 6.691199 37 1 0 0.579846 4.667485 9.386910 38 1 0 -0.019748 5.495974 11.383287 39 1 0 -0.651416 6.446391 13.552219 40 1 0 1.174669 10.179407 12.455783 41 1 0 1.808511 9.212749 10.266864 42 1 0 5.278492 8.256949 4.810766 43 1 0 5.595319 6.522906 5.016534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245444 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845848 4.923950 4.201590 0.000000 5 H 3.744466 5.127332 4.313013 0.981533 0.000000 6 N 7.596768 7.042345 4.061441 4.797128 4.075560 7 N 5.585305 6.055999 4.040714 2.739821 1.910339 8 N 5.634128 6.204700 2.977176 2.938845 2.485781 9 N 2.562885 5.662761 5.326308 4.204121 5.167976 10 N 9.352203 11.781034 12.255300 11.749458 12.726758 11 C 6.837217 6.570863 4.512615 4.002273 3.132727 12 C 6.900970 6.794808 3.014527 4.231890 3.728311 13 C 4.671552 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719604 3.692246 2.415687 2.485939 2.958884 16 C 3.617380 2.337399 3.602746 2.807238 3.190432 17 C 4.738734 1.344633 3.988858 4.125596 4.397082 18 C 5.668578 2.402002 3.558839 5.043933 5.341882 19 C 5.854862 3.583086 2.339857 4.857132 5.126134 20 C 5.130065 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045886 4.663672 2.908990 3.875529 23 C 1.714979 6.074133 7.059232 4.514502 5.441477 24 C 2.543202 6.206801 6.650776 4.946318 5.920660 25 C 3.989234 7.223633 7.697042 6.400946 7.377665 26 C 4.705739 8.068708 9.030515 7.372726 8.335945 27 C 6.079597 9.154707 10.070317 8.703365 9.673054 28 C 6.767562 9.480238 9.959088 9.170657 10.148275 29 C 6.299401 8.779590 8.773717 8.418613 9.386709 30 C 4.984026 7.641581 7.564642 7.034947 8.002512 31 C 8.197106 10.736845 11.213657 10.596731 11.574218 32 H 7.352319 6.863053 5.486968 4.584113 3.633214 33 H 7.406521 7.253138 2.737284 4.923388 4.573320 34 H 3.017636 2.587245 4.482194 2.439953 2.839556 35 H 6.318171 2.661426 4.490231 6.026277 6.368978 36 H 3.733873 5.619296 3.029661 3.327213 4.060542 37 H 2.444696 6.689255 8.096383 5.282413 6.154278 38 H 4.431561 8.051879 9.369306 7.234318 8.165388 39 H 6.775511 9.896072 11.083038 9.497808 10.454977 40 H 7.123146 9.273124 8.914109 9.030783 9.980979 41 H 4.918500 7.250362 6.643317 6.581233 7.521416 42 H 5.267629 6.497661 2.224016 3.351869 3.512604 43 H 4.666440 6.967228 3.798650 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149584 0.000000 10 N 15.699050 14.237251 13.664964 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200969 14.602787 13 C 3.608953 2.433214 1.453653 4.892126 12.323464 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796134 3.315161 3.604450 10.972115 16 C 5.587583 4.290216 4.232038 4.024887 11.129106 17 C 6.169068 5.236755 5.156546 4.838947 11.391547 18 C 6.433182 5.900213 5.522792 5.126449 11.274785 19 C 5.689307 5.400398 4.755107 5.072895 11.463749 20 C 4.802986 4.316378 3.554085 4.522566 11.463553 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983533 8.579148 2.458613 5.385868 26 C 11.817433 10.044895 9.751993 3.743086 4.826393 27 C 13.052376 11.344931 10.983776 4.878459 3.505831 28 C 13.233059 11.694413 11.182791 5.072181 2.591208 29 C 12.202725 10.805765 10.184522 4.219928 3.506298 30 C 10.875595 9.433807 8.845834 2.835775 4.827476 31 C 14.592095 13.098993 12.550704 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589351 16.196464 33 H 2.149166 3.226977 2.128962 7.345824 14.520982 34 H 5.902434 4.280981 4.497671 4.102291 11.204095 35 H 7.465454 6.981759 6.606081 5.585080 11.054805 36 H 6.046763 4.896586 4.044461 2.566627 9.704416 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960626 9.809592 4.102905 5.626910 39 H 13.960281 12.182549 11.890603 5.843231 3.488282 40 H 12.521948 11.278983 10.552440 4.848529 3.489132 41 H 10.100827 8.806587 8.111358 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123272 43 H 4.151317 2.778063 2.083235 5.078778 12.379509 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695855 1.567882 0.000000 16 C 5.116654 5.057505 3.898219 2.589665 1.478453 17 C 5.835197 5.739917 4.984262 3.819894 2.449582 18 C 6.398206 5.872316 5.301032 4.368240 2.816614 19 C 5.875099 4.962055 4.502877 3.884361 2.437483 20 C 4.942804 3.921970 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024532 4.833312 4.740904 25 C 10.211245 9.655284 7.301248 6.185126 5.972862 26 C 11.292287 10.882480 8.499214 7.339271 7.181640 27 C 12.584960 12.072777 9.697104 8.585155 8.355218 28 C 12.903028 12.175744 9.859108 8.844177 8.507822 29 C 11.977700 11.100384 8.854980 7.920839 7.522768 30 C 10.613764 9.797336 7.528358 6.552863 6.197595 31 C 14.299502 13.511063 11.215550 10.236612 9.863230 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431528 34 H 5.195542 5.483789 4.174836 2.766742 2.218538 35 H 7.454252 6.919470 6.345261 5.377748 3.813566 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217629 11.003702 8.618411 7.404169 7.350345 39 H 13.432661 13.014005 10.621122 9.482157 9.287502 40 H 12.408051 11.373868 9.223651 8.393299 7.924338 41 H 9.942568 8.981511 6.797485 5.919171 5.502498 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118576 4.179305 4.711218 4.633631 3.880058 23 C 4.785102 5.670362 6.419443 6.697105 6.157759 24 C 4.862163 5.630133 6.080280 6.236505 5.774568 25 C 6.107475 6.701681 6.966254 7.141165 6.828473 26 C 7.155338 7.721666 8.096202 8.395772 8.118487 27 C 8.360325 8.825383 9.067385 9.361550 9.174824 28 C 8.658345 9.038463 9.058555 9.245153 9.130745 29 C 7.822641 8.191361 8.070022 8.127861 8.011507 30 C 6.521190 6.990956 6.966131 7.000411 6.782476 31 C 10.017837 10.326268 10.263030 10.451462 10.406332 32 H 5.664166 6.313782 7.002080 6.630670 5.798992 33 H 5.513599 6.103214 5.986538 4.899301 3.914152 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477870 4.397045 4.403371 3.725543 2.718673 37 H 5.620882 6.455966 7.292198 7.671046 7.171174 38 H 7.190524 7.817499 8.373555 8.754034 8.426581 39 H 9.207507 9.664796 9.977515 10.338962 10.161625 40 H 8.326640 8.617243 8.319242 8.282069 8.232137 41 H 5.995456 6.454579 6.286835 6.171612 5.937234 42 H 4.304574 5.236327 5.258080 4.251396 2.951243 43 H 4.680612 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762254 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228347 32 H 6.331664 7.342574 9.050861 9.478891 10.911781 33 H 5.010791 6.458562 8.787053 8.609346 9.786123 34 H 2.952529 3.073430 4.322281 4.697464 6.032256 35 H 4.929623 5.373513 6.847101 6.424899 7.131623 36 H 1.084757 2.125539 4.475280 3.907791 4.939656 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475283 6.207028 7.351379 43 H 3.057996 4.073609 6.035689 6.087518 7.361246 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776480 11.402042 33 H 11.074173 12.194523 12.175156 11.023478 9.775736 34 H 6.937769 8.214754 8.683257 7.987226 6.667032 35 H 8.197016 9.055405 8.979388 8.022954 7.045048 36 H 6.270538 7.329574 7.304656 6.205475 4.916337 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631810 9.740135 9.747513 8.640736 7.374743 43 H 8.487250 9.693070 9.916922 8.980139 7.666315 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461954 4.166375 0.000000 34 H 10.073567 5.610191 6.085547 0.000000 35 H 10.098211 8.024358 6.979211 4.187780 0.000000 36 H 8.618725 6.901069 4.882459 3.961572 5.184229 37 H 6.628427 9.736954 9.759679 5.032445 7.664696 38 H 4.579120 11.772933 11.295728 6.813333 8.525136 39 H 2.673591 14.052628 13.176773 8.982330 9.940519 40 H 2.673766 13.255367 11.196547 8.610435 8.216659 41 H 4.593569 10.783058 8.885529 6.287905 6.415589 42 H 11.050037 5.198643 2.576485 4.789561 6.248637 43 H 11.272338 4.796764 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514094 6.336646 4.950902 4.297927 0.000000 41 H 4.097644 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882137 10.717039 8.887265 43 H 3.194338 6.906355 8.550971 10.577593 9.394391 41 42 43 41 H 0.000000 42 H 6.536308 0.000000 43 H 7.010074 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201965 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981810715 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000020 -0.000012 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2752 1316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3398 2653. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001025 0.000000089 -0.000000563 2 9 0.000000590 0.000001920 -0.000000516 3 9 0.000001325 -0.000000121 0.000000681 4 8 -0.000000470 -0.000000013 -0.000000146 5 1 -0.000000393 0.000000086 -0.000000242 6 7 0.000000878 -0.000000201 0.000000544 7 7 0.000000082 -0.000000128 0.000000063 8 7 0.000000434 -0.000000422 0.000000409 9 7 -0.000000271 -0.000000222 0.000000082 10 7 -0.000000651 -0.000000499 0.000000125 11 6 0.000000371 0.000000047 0.000000059 12 6 0.000000860 -0.000000360 0.000000567 13 6 0.000000248 -0.000000672 0.000000374 14 6 0.000000156 -0.000000128 0.000000100 15 6 0.000000383 0.000000235 0.000000191 16 6 0.000000413 0.000000848 -0.000000152 17 6 0.000000755 0.000001345 -0.000000172 18 6 0.000001332 0.000001368 0.000000055 19 6 0.000001516 0.000000636 0.000000405 20 6 0.000001166 0.000000384 0.000000438 21 6 0.000000111 -0.000000218 0.000000053 22 6 -0.000000404 -0.000000161 -0.000000090 23 6 -0.000001230 0.000000083 -0.000000546 24 6 -0.000000672 -0.000000118 -0.000000328 25 6 -0.000000726 -0.000000242 -0.000000287 26 6 -0.000001196 -0.000000129 -0.000000483 27 6 -0.000001132 -0.000000216 -0.000000473 28 6 -0.000000661 -0.000000357 -0.000000111 29 6 -0.000000241 -0.000000543 0.000000088 30 6 -0.000000247 -0.000000348 0.000000055 31 6 -0.000000631 -0.000000584 -0.000000380 32 1 0.000000203 0.000000293 -0.000000022 33 1 0.000001249 -0.000000674 0.000000845 34 1 -0.000000100 0.000000970 -0.000000419 35 1 0.000001504 0.000001583 0.000000075 36 1 0.000000379 -0.000000567 0.000000388 37 1 -0.000001567 0.000000178 -0.000000806 38 1 -0.000001545 0.000000034 -0.000000745 39 1 -0.000001501 -0.000000138 -0.000000658 40 1 0.000000160 -0.000000644 0.000000326 41 1 0.000000092 -0.000000499 0.000000252 42 1 0.000000609 -0.000000876 0.000000625 43 1 -0.000000155 -0.000001016 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 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 0.000000207 RMS 0.000000050 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 9.09D-12 DEPred=-4.05D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-6.48091365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68929 0.31071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 -0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 0.00000 -0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87105 -0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00001 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00001 1.18539 D23 2.25190 -0.00000 -0.00000 -0.00001 -0.00001 2.25189 D24 0.09527 -0.00000 -0.00000 -0.00001 -0.00001 0.09526 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97485 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00160 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 -0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00000 -2.52025 D56 0.49109 -0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 -0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24018 D75 -0.09141 -0.00000 -0.00000 -0.00003 -0.00003 -0.09144 D76 3.02311 -0.00000 -0.00000 -0.00003 -0.00003 3.02307 D77 1.24751 -0.00000 -0.00000 -0.00002 -0.00003 1.24748 D78 -1.92117 -0.00000 -0.00000 -0.00003 -0.00003 -1.92119 D79 -2.68798 0.00000 -0.00000 -0.00002 -0.00003 -2.68800 D80 0.42654 -0.00000 -0.00000 -0.00002 -0.00003 0.42651 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00001 -3.13557 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D86 0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00003 D87 -0.00064 0.00000 0.00000 -0.00000 -0.00000 -0.00064 D88 3.14094 0.00000 0.00000 -0.00001 -0.00000 3.14094 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 0.00000 -0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.536342D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732407 5.276453 7.318754 2 9 0 -1.124395 7.878686 3.771700 3 9 0 3.833930 9.718405 3.960077 4 8 0 3.139071 5.677527 4.877589 5 1 0 3.376418 5.429725 3.957987 6 7 0 5.319174 7.406061 0.969682 7 7 0 4.495514 6.001705 2.519285 8 7 0 4.997238 7.113000 3.110263 9 7 0 2.016826 7.547593 8.471756 10 7 0 -0.447630 9.373938 15.437976 11 6 0 4.708906 6.227689 1.237379 12 6 0 5.478521 7.936207 2.169412 13 6 0 4.933964 7.260251 4.555054 14 6 0 3.530268 6.987459 5.059170 15 6 0 2.380721 8.044587 4.920315 16 6 0 1.044451 7.520392 4.566158 17 6 0 0.090680 8.348022 4.105397 18 6 0 0.283303 9.778580 4.194078 19 6 0 1.558789 10.217518 4.182668 20 6 0 2.589533 9.395964 4.384060 21 6 0 3.039303 7.615328 6.291255 22 6 0 2.290175 6.928057 7.363100 23 6 0 1.089528 5.482303 8.895297 24 6 0 1.332973 6.743735 9.357238 25 6 0 0.942547 7.293531 10.668606 26 6 0 0.246937 6.522299 11.606553 27 6 0 -0.112738 7.051931 12.832792 28 6 0 0.221335 8.374054 13.142965 29 6 0 0.915976 9.154763 12.215140 30 6 0 1.270524 8.614380 10.991005 31 6 0 -0.148896 8.927342 14.412713 32 1 0 4.414285 5.518364 0.477295 33 1 0 5.925164 8.892210 2.399035 34 1 0 0.837590 6.466767 4.694162 35 1 0 -0.579356 10.398781 4.431424 36 1 0 3.646301 8.420498 6.691196 37 1 0 0.579796 4.667506 9.386896 38 1 0 -0.019771 5.495983 11.383284 39 1 0 -0.651403 6.446385 13.552233 40 1 0 1.174724 10.179388 12.455818 41 1 0 1.808529 9.212745 10.266882 42 1 0 5.278480 8.256964 4.810785 43 1 0 5.595308 6.522923 5.016565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245429 0.000000 3 F 5.952146 5.291979 0.000000 4 O 2.845848 4.923946 4.201589 0.000000 5 H 3.744465 5.127322 4.313014 0.981533 0.000000 6 N 7.596766 7.042320 4.061447 4.797126 4.075559 7 N 5.585307 6.055987 4.040722 2.739822 1.910341 8 N 5.634130 6.204689 2.977180 2.938845 2.485781 9 N 2.562885 5.662810 5.326306 4.204119 5.167975 10 N 9.352203 11.781162 12.255308 11.749453 12.726755 11 C 6.837216 6.570843 4.512623 4.002273 3.132727 12 C 6.900970 6.794788 3.014530 4.231889 3.728309 13 C 4.671559 6.140018 2.758005 2.414681 2.476543 14 C 3.356421 4.910983 2.959439 1.379104 1.913847 15 C 3.719594 3.692246 2.415687 2.485939 2.958883 16 C 3.617365 2.337399 3.602747 2.807236 3.190427 17 C 4.738720 1.344633 3.988858 4.125593 4.397074 18 C 5.668567 2.402002 3.558839 5.043931 5.341876 19 C 5.854852 3.583086 2.339856 4.857131 5.126130 20 C 5.130055 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873797 3.238634 2.400724 3.214754 22 C 1.743808 5.045903 4.663667 2.908989 3.875528 23 C 1.714979 6.074155 7.059227 4.514500 5.441476 24 C 2.543202 6.206852 6.650774 4.946316 5.920658 25 C 3.989234 7.223709 7.697043 6.400943 7.377663 26 C 4.705738 8.068783 9.030516 7.372722 8.335942 27 C 6.079597 9.154800 10.070320 8.703361 9.673051 28 C 6.767562 9.480347 9.959093 9.170653 10.148272 29 C 6.299400 8.779702 8.773723 8.418609 9.386707 30 C 4.984026 7.641678 7.564646 7.034943 8.002510 31 C 8.197105 10.736965 11.213665 10.596726 11.574215 32 H 7.352316 6.863032 5.486978 4.584113 3.633214 33 H 7.406521 7.253119 2.737281 4.923386 4.573319 34 H 3.017620 2.587245 4.482196 2.439952 2.839552 35 H 6.318162 2.661425 4.490231 6.026276 6.368972 36 H 3.733876 5.619302 3.029650 3.327212 4.060541 37 H 2.444696 6.689273 8.096378 5.282412 6.154277 38 H 4.431560 8.051936 9.369304 7.234315 8.165386 39 H 6.775511 9.896163 11.083040 9.497804 10.454974 40 H 7.123146 9.273246 8.914118 9.030779 9.980976 41 H 4.918500 7.250458 6.643322 6.581229 7.521414 42 H 5.267635 6.497661 2.224013 3.351869 3.512603 43 H 4.666451 6.967223 3.798647 2.601366 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630654 6.149580 0.000000 10 N 15.699048 14.237247 13.664953 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200965 14.602778 13 C 3.608953 2.433214 1.453653 4.892118 12.323442 14 C 4.483228 2.890403 2.442540 3.774917 11.368314 15 C 4.964850 3.796138 3.315163 3.604463 10.972143 16 C 5.587573 4.290214 4.232035 4.024916 11.129167 17 C 6.169049 5.236748 5.156538 4.838989 11.391647 18 C 6.433163 5.900207 5.522785 5.126494 11.274894 19 C 5.689294 5.400396 4.755103 5.072925 11.463826 20 C 4.802982 4.316381 3.554086 4.522580 11.463591 21 C 5.793164 4.353399 3.768893 2.409281 9.945548 22 C 7.090778 5.402240 5.044702 1.299100 8.870261 23 C 9.187281 7.247347 7.169100 2.303191 7.766230 24 C 9.310187 7.570328 7.251751 1.377650 6.860313 25 C 10.641272 8.983531 8.579142 2.458612 5.385868 26 C 11.817431 10.044893 9.751987 3.743086 4.826393 27 C 13.052374 11.344928 10.983768 4.878459 3.505831 28 C 13.233057 11.694409 11.182782 5.072180 2.591208 29 C 12.202723 10.805761 10.184512 4.219928 3.506298 30 C 10.875594 9.433805 8.845826 2.835775 4.827477 31 C 14.592093 13.098989 12.550693 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589353 16.196470 33 H 2.149166 3.226977 2.128962 7.345818 14.520969 34 H 5.902426 4.280979 4.497669 4.102316 11.204150 35 H 7.465433 6.981752 6.606074 5.585134 11.054947 36 H 6.046761 4.896587 4.044461 2.566621 9.704405 37 H 10.040462 8.017295 8.055455 3.346257 7.734448 38 H 11.857312 9.960624 9.809587 4.102905 5.626911 39 H 13.960278 12.182546 11.890596 5.843231 3.488282 40 H 12.521947 11.278979 10.552429 4.848529 3.489133 41 H 10.100825 8.806584 8.111350 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954221 12.123249 43 H 4.151319 2.778061 2.083235 5.078762 12.379467 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611996 1.516216 0.000000 15 C 4.720761 4.144344 2.695858 1.567883 0.000000 16 C 5.116647 5.057496 3.898218 2.589665 1.478453 17 C 5.835183 5.739901 4.984259 3.819893 2.449582 18 C 6.398192 5.872300 5.301032 4.368241 2.816615 19 C 5.875091 4.962044 4.502877 3.884361 2.437483 20 C 4.942804 3.921965 3.175983 2.672387 1.468807 21 C 5.500434 4.800243 2.594266 1.467412 1.580338 22 C 6.623083 6.177080 3.871059 2.617146 2.687384 23 C 8.502894 8.397763 6.064528 4.789423 4.902342 24 C 8.808821 8.382863 6.024524 4.833311 4.740915 25 C 10.211245 9.655278 7.301236 6.185124 5.972879 26 C 11.292287 10.882474 8.499203 7.339269 7.181655 27 C 12.584960 12.072771 9.697090 8.585153 8.355237 28 C 12.903028 12.175737 9.859089 8.844174 8.507847 29 C 11.977701 11.100376 8.854961 7.920836 7.522795 30 C 10.613764 9.797330 7.528342 6.552861 6.197619 31 C 14.299503 13.511054 11.215529 10.236608 9.863256 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879963 4.054618 4.431524 34 H 5.195536 5.483782 4.174835 2.766743 2.218538 35 H 7.454237 6.919454 6.345262 5.377750 3.813568 36 H 5.973413 4.902867 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003697 8.618403 7.404167 7.350354 39 H 13.432660 13.013998 10.621108 9.482154 9.287520 40 H 12.408052 11.373860 9.223629 8.393295 7.924368 41 H 9.942569 8.981504 6.797467 5.919167 5.502524 42 H 4.148687 2.668286 1.085139 2.174760 2.907595 43 H 3.892958 3.180769 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639016 3.742886 4.083301 3.661891 2.647707 22 C 3.118585 4.179319 4.711233 4.633640 3.880060 23 C 4.785111 5.670378 6.419459 6.697114 6.157761 24 C 4.862190 5.630174 6.080322 6.236532 5.774579 25 C 6.107514 6.701742 6.966318 7.141208 6.828493 26 C 7.155375 7.721724 8.096263 8.395812 8.118505 27 C 8.360370 8.825455 9.067461 9.361601 9.174848 28 C 8.658399 9.038549 9.058648 9.245218 9.130776 29 C 7.822698 8.191451 8.070122 8.127931 8.011541 30 C 6.521241 6.991035 6.966218 7.000471 6.782506 31 C 10.017895 10.326362 10.263133 10.451533 10.406367 32 H 5.664159 6.313767 7.002066 6.630663 5.798993 33 H 5.513589 6.103198 5.986521 4.899288 3.914145 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477873 4.397050 4.403379 3.725547 2.718671 37 H 5.620888 6.455979 7.292211 7.671052 7.171174 38 H 7.190550 7.817542 8.373600 8.754062 8.426593 39 H 9.207549 9.664865 9.977588 10.339010 10.161648 40 H 8.326702 8.617342 8.319353 8.282148 8.232176 41 H 5.995509 6.454661 6.286926 6.171677 5.937267 42 H 4.304576 5.236328 5.258083 4.251399 2.951246 43 H 4.680610 5.870447 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911783 33 H 5.010788 6.458559 8.787051 8.609341 9.786116 34 H 2.952531 3.073438 4.322289 4.697488 6.032291 35 H 4.929632 5.373533 6.847123 6.424952 7.131705 36 H 1.084757 2.125538 4.475280 3.907786 4.939649 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759964 4.148527 6.475283 6.207022 7.351367 43 H 3.057997 4.073606 6.035686 6.087503 7.361222 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247795 13.643862 12.776485 11.402046 33 H 11.074166 12.194514 12.175146 11.023467 9.775726 34 H 6.937803 8.214794 8.683305 7.987276 6.667076 35 H 8.197095 9.055503 8.979509 8.023082 7.045158 36 H 6.270532 7.329566 7.304646 6.205463 4.916326 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082517 42 H 8.631799 9.740120 9.747494 8.640716 7.374726 43 H 8.487227 9.693041 9.916887 8.980102 7.666283 31 32 33 34 35 31 C 0.000000 32 H 15.054555 0.000000 33 H 13.461943 4.166375 0.000000 34 H 10.073619 5.610186 6.085540 0.000000 35 H 10.098344 8.024341 6.979194 4.187780 0.000000 36 H 8.618714 6.901069 4.882457 3.961574 5.184241 37 H 6.628426 9.736953 9.759677 5.032450 7.664715 38 H 4.579120 11.772933 11.295723 6.813358 8.525194 39 H 2.673591 14.052630 13.176765 8.982368 9.940613 40 H 2.673766 13.255374 11.196536 8.610489 8.216802 41 H 4.593569 10.783062 8.885519 6.287950 6.415703 42 H 11.050015 5.198644 2.576485 4.789562 6.248642 43 H 11.272298 4.796762 3.545954 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633894 2.243083 0.000000 39 H 8.333139 4.693644 2.450829 0.000000 40 H 6.514081 6.336645 4.950902 4.297927 0.000000 41 H 4.097632 4.789922 4.289913 4.949499 2.475389 42 H 2.495336 7.476806 8.882129 10.717025 8.887242 43 H 3.194340 6.906354 8.550955 10.577565 9.394349 41 42 43 41 H 0.000000 42 H 6.536289 0.000000 43 H 7.010041 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201950 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3970722874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000029 0.000015 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2475. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2840 1847. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1676 193. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001037 -0.000000003 -0.000000448 2 9 0.000000609 0.000001892 -0.000000442 3 9 0.000001296 -0.000000117 0.000000687 4 8 -0.000000387 0.000000020 -0.000000354 5 1 -0.000000403 0.000000028 -0.000000143 6 7 0.000000916 -0.000000018 0.000000255 7 7 0.000000062 -0.000000020 0.000000088 8 7 0.000000357 -0.000000421 0.000000230 9 7 -0.000000286 -0.000000276 -0.000000051 10 7 -0.000000605 -0.000000673 -0.000000397 11 6 0.000000314 -0.000000063 0.000000379 12 6 0.000000934 -0.000000574 0.000000769 13 6 0.000000204 -0.000000652 0.000000384 14 6 -0.000000156 -0.000000345 0.000000100 15 6 0.000000772 0.000000454 0.000000004 16 6 0.000000253 0.000000976 -0.000000199 17 6 0.000000765 0.000001348 -0.000000209 18 6 0.000001370 0.000001229 0.000000147 19 6 0.000001518 0.000000847 0.000000404 20 6 0.000001045 0.000000224 0.000000352 21 6 0.000000162 -0.000000229 0.000000234 22 6 -0.000000264 -0.000000100 -0.000000065 23 6 -0.000001050 0.000000104 -0.000000626 24 6 -0.000000784 -0.000000111 -0.000000269 25 6 -0.000000696 -0.000000173 -0.000000239 26 6 -0.000001126 -0.000000103 -0.000000586 27 6 -0.000001173 -0.000000112 -0.000000390 28 6 -0.000000726 -0.000000455 -0.000000181 29 6 -0.000000222 -0.000000443 0.000000152 30 6 -0.000000263 -0.000000561 0.000000005 31 6 -0.000000696 -0.000000367 0.000000225 32 1 0.000000190 0.000000341 -0.000000065 33 1 0.000001229 -0.000000642 0.000000853 34 1 -0.000000099 0.000000904 -0.000000443 35 1 0.000001542 0.000001584 0.000000129 36 1 0.000000348 -0.000000536 0.000000420 37 1 -0.000001599 0.000000161 -0.000000825 38 1 -0.000001570 0.000000019 -0.000000740 39 1 -0.000001528 -0.000000118 -0.000000676 40 1 0.000000139 -0.000000662 0.000000325 41 1 0.000000128 -0.000000473 0.000000235 42 1 0.000000592 -0.000000845 0.000000621 43 1 -0.000000075 -0.000001040 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001892 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 0.000000334 RMS 0.000000049 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.23D-11 DEPred=-1.54D-11 R=-7.99D-01 Trust test=-7.99D-01 RLast= 8.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.11836946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.90416 0.09584 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18539 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25189 0.00000 0.00000 0.00001 0.00001 2.25190 D24 0.09526 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97485 0.00000 0.00000 0.00001 0.00001 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00160 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00000 0.00001 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00001 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00001 -0.00001 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00001 -0.00001 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00001 -0.00001 -0.80588 D53 0.03127 -0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52025 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24018 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09144 0.00000 0.00000 0.00002 0.00003 -0.09141 D76 3.02307 0.00000 0.00000 0.00002 0.00003 3.02310 D77 1.24748 0.00000 0.00000 0.00002 0.00002 1.24750 D78 -1.92119 0.00000 0.00000 0.00002 0.00002 -1.92117 D79 -2.68800 0.00000 0.00000 0.00002 0.00002 -2.68798 D80 0.42651 0.00000 0.00000 0.00002 0.00002 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 -0.00000 -0.00001 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 0.00000 0.00000 -0.00091 D85 -3.14155 -0.00000 -0.00000 0.00002 0.00002 -3.14153 D86 0.00003 0.00000 0.00000 0.00002 0.00002 0.00006 D87 -0.00064 0.00000 0.00000 0.00002 0.00002 -0.00061 D88 3.14094 0.00000 0.00000 0.00003 0.00003 3.14097 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00030 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.385815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732446 5.276434 7.318765 2 9 0 -1.124400 7.878722 3.771772 3 9 0 3.833943 9.718398 3.960073 4 8 0 3.139071 5.677520 4.877579 5 1 0 3.376409 5.429721 3.957973 6 7 0 5.319154 7.406061 0.969662 7 7 0 4.495493 6.001704 2.519265 8 7 0 4.997229 7.112993 3.110244 9 7 0 2.016845 7.547582 8.471756 10 7 0 -0.447700 9.373964 15.437935 11 6 0 4.708878 6.227692 1.237359 12 6 0 5.478514 7.936199 2.169395 13 6 0 4.933970 7.260236 4.555037 14 6 0 3.530277 6.987448 5.059165 15 6 0 2.380738 8.044585 4.920327 16 6 0 1.044458 7.520404 4.566186 17 6 0 0.090685 8.348046 4.105452 18 6 0 0.283321 9.778601 4.194144 19 6 0 1.558811 10.217528 4.182714 20 6 0 2.589552 9.395965 4.384078 21 6 0 3.039330 7.615313 6.291259 22 6 0 2.290203 6.928042 7.363105 23 6 0 1.089560 5.482288 8.895304 24 6 0 1.332993 6.743724 9.357239 25 6 0 0.942551 7.293526 10.668600 26 6 0 0.246963 6.522288 11.606557 27 6 0 -0.112730 7.051928 12.832788 28 6 0 0.221303 8.374065 13.142941 29 6 0 0.915922 9.154781 12.215107 30 6 0 1.270488 8.614390 10.990980 31 6 0 -0.148949 8.927362 14.412680 32 1 0 4.414245 5.518374 0.477273 33 1 0 5.925166 8.892198 2.399019 34 1 0 0.837592 6.466779 4.694183 35 1 0 -0.579327 10.398807 4.431515 36 1 0 3.646337 8.420476 6.691200 37 1 0 0.579827 4.667491 9.386903 38 1 0 -0.019713 5.495960 11.383304 39 1 0 -0.651378 6.446376 13.552237 40 1 0 1.174639 10.179417 12.455770 41 1 0 1.808477 9.212760 10.266849 42 1 0 5.278492 8.256946 4.810770 43 1 0 5.595316 6.522903 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245439 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845848 4.923950 4.201590 0.000000 5 H 3.744466 5.127334 4.313014 0.981533 0.000000 6 N 7.596768 7.042345 4.061442 4.797127 4.075559 7 N 5.585306 6.056003 4.040716 2.739821 1.910339 8 N 5.634128 6.204701 2.977176 2.938845 2.485781 9 N 2.562885 5.662766 5.326310 4.204121 5.167977 10 N 9.352204 11.781045 12.255302 11.749457 12.726758 11 C 6.837217 6.570866 4.512617 4.002273 3.132727 12 C 6.900970 6.794806 3.014527 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414682 2.476543 14 C 3.356420 4.910985 2.959442 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958884 16 C 3.617377 2.337399 3.602746 2.807238 3.190434 17 C 4.738730 1.344633 3.988857 4.125596 4.397084 18 C 5.668574 2.402003 3.558839 5.043933 5.341884 19 C 5.854859 3.583086 2.339856 4.857132 5.126136 20 C 5.130063 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873792 3.238642 2.400725 3.214756 22 C 1.743808 5.045887 4.663673 2.908990 3.875529 23 C 1.714979 6.074133 7.059233 4.514502 5.441477 24 C 2.543203 6.206806 6.650777 4.946318 5.920660 25 C 3.989234 7.223640 7.697044 6.400946 7.377665 26 C 4.705739 8.068731 9.030519 7.372725 8.335944 27 C 6.079597 9.154730 10.070321 8.703365 9.673054 28 C 6.767563 9.480248 9.959090 9.170657 10.148275 29 C 6.299401 8.779587 8.773716 8.418614 9.386709 30 C 4.984026 7.641575 7.564641 7.034947 8.002512 31 C 8.197106 10.736856 11.213659 10.596731 11.574218 32 H 7.352319 6.863058 5.486971 4.584113 3.633214 33 H 7.406520 7.253135 2.737281 4.923387 4.573319 34 H 3.017634 2.587245 4.482194 2.439953 2.839557 35 H 6.318166 2.661427 4.490231 6.026277 6.368980 36 H 3.733874 5.619296 3.029662 3.327213 4.060542 37 H 2.444696 6.689252 8.096383 5.282413 6.154278 38 H 4.431561 8.051913 9.369312 7.234317 8.165388 39 H 6.775511 9.896103 11.083043 9.497807 10.454977 40 H 7.123146 9.273112 8.914107 9.030784 9.980979 41 H 4.918500 7.250342 6.643313 6.581234 7.521417 42 H 5.267630 6.497661 2.224016 3.351869 3.512603 43 H 4.666443 6.967228 3.798650 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323461 14 C 4.483230 2.890402 2.442540 3.774918 11.368317 15 C 4.964852 3.796136 3.315161 3.604452 10.972118 16 C 5.587583 4.290218 4.232038 4.024891 11.129112 17 C 6.169069 5.236759 5.156547 4.838951 11.391556 18 C 6.433184 5.900217 5.522793 5.126452 11.274793 19 C 5.689309 5.400401 4.755108 5.072897 11.463755 20 C 4.802987 4.316381 3.554086 4.522568 11.463557 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983533 8.579147 2.458612 5.385868 26 C 11.817433 10.044894 9.751990 3.743086 4.826393 27 C 13.052376 11.344930 10.983773 4.878459 3.505831 28 C 13.233059 11.694413 11.182790 5.072181 2.591208 29 C 12.202725 10.805765 10.184522 4.219928 3.506298 30 C 10.875595 9.433808 8.845835 2.835775 4.827476 31 C 14.592095 13.098993 12.550703 6.472173 1.157521 32 H 2.150504 2.099986 3.132925 8.589353 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520979 34 H 5.902432 4.280981 4.497670 4.102296 11.204102 35 H 7.465456 6.981763 6.606082 5.585082 11.054814 36 H 6.046763 4.896586 4.044461 2.566626 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960625 9.809588 4.102905 5.626910 39 H 13.960281 12.182548 11.890599 5.843231 3.488282 40 H 12.521948 11.278984 10.552441 4.848529 3.489132 41 H 10.100827 8.806588 8.111360 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123269 43 H 4.151317 2.778062 2.083235 5.078775 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720762 4.144345 2.695855 1.567882 0.000000 16 C 5.116656 5.057504 3.898219 2.589665 1.478453 17 C 5.835200 5.739917 4.984262 3.819894 2.449582 18 C 6.398210 5.872316 5.301032 4.368240 2.816614 19 C 5.875103 4.962055 4.502877 3.884361 2.437482 20 C 4.942807 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382866 6.024530 4.833312 4.740906 25 C 10.211246 9.655283 7.301246 6.185126 5.972865 26 C 11.292287 10.882478 8.499209 7.339270 7.181647 27 C 12.584961 12.072775 9.697099 8.585155 8.355225 28 C 12.903028 12.175743 9.859105 8.844177 8.507826 29 C 11.977701 11.100384 8.854981 7.920839 7.522768 30 C 10.613764 9.797336 7.528360 6.552864 6.197593 31 C 14.299503 13.511061 11.215547 10.236612 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054619 4.431525 34 H 5.195541 5.483786 4.174835 2.766742 2.218538 35 H 7.454257 6.919470 6.345261 5.377747 3.813566 36 H 5.973414 4.902868 2.750881 2.174989 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882035 38 H 11.217629 11.003699 8.618403 7.404168 7.350355 39 H 13.432661 13.014002 10.621115 9.482156 9.287511 40 H 12.408051 11.373869 9.223653 8.393299 7.924335 41 H 9.942568 8.981512 6.797489 5.919171 5.502492 42 H 4.148686 2.668286 1.085139 2.174759 2.907590 43 H 3.892957 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083294 3.661887 2.647708 22 C 3.118577 4.179305 4.711218 4.633631 3.880058 23 C 4.785103 5.670362 6.419442 6.697104 6.157759 24 C 4.862167 5.630137 6.080282 6.236506 5.774569 25 C 6.107480 6.701687 6.966259 7.141168 6.828476 26 C 7.155352 7.721684 8.096219 8.395784 8.118495 27 C 8.360338 8.825401 9.067401 9.361562 9.174832 28 C 8.658352 9.038471 9.058562 9.245158 9.130749 29 C 7.822640 8.191358 8.070017 8.127858 8.011506 30 C 6.521187 6.990950 6.966123 7.000405 6.782474 31 C 10.017844 10.326276 10.263037 10.451467 10.406336 32 H 5.664168 6.313787 7.002086 6.630675 5.798995 33 H 5.513596 6.103211 5.986535 4.899298 3.914149 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403370 3.725542 2.718673 37 H 5.620881 6.455964 7.292195 7.671043 7.171173 38 H 7.190544 7.817526 8.373581 8.754052 8.426593 39 H 9.207524 9.664820 9.977539 10.338978 10.161635 40 H 8.326634 8.617232 8.319229 8.282059 8.232132 41 H 5.995445 6.454561 6.286814 6.171596 5.937225 42 H 4.304574 5.236326 5.258079 4.251395 2.951242 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794661 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342575 9.050861 9.478892 10.911782 33 H 5.010789 6.458561 8.787052 8.609345 9.786121 34 H 2.952530 3.073433 4.322283 4.697469 6.032263 35 H 4.929622 5.373512 6.847099 6.424901 7.131628 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475284 6.207027 7.351377 43 H 3.057995 4.073608 6.035689 6.087515 7.361242 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247794 13.643859 12.776481 11.402042 33 H 11.074169 12.194520 12.175154 11.023477 9.775735 34 H 6.937784 8.214767 8.683264 7.987227 6.667030 35 H 8.197036 9.055424 8.979396 8.022947 7.045038 36 H 6.270535 7.329571 7.304655 6.205475 4.916337 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740129 9.747511 8.640737 7.374745 43 H 8.487240 9.693060 9.916917 8.980139 7.666317 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073575 5.610192 6.085544 0.000000 35 H 10.098220 8.024365 6.979208 4.187780 0.000000 36 H 8.618723 6.901070 4.882458 3.961573 5.184227 37 H 6.628427 9.736954 9.759678 5.032445 7.664692 38 H 4.579120 11.772935 11.295724 6.813355 8.525166 39 H 2.673591 14.052630 13.176769 8.982348 9.940547 40 H 2.673766 13.255368 11.196547 8.610431 8.216642 41 H 4.593569 10.783058 8.885530 6.287897 6.415563 42 H 11.050034 5.198643 2.576484 4.789560 6.248636 43 H 11.272333 4.796763 3.545951 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633894 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514095 6.336646 4.950902 4.297927 0.000000 41 H 4.097648 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882129 10.717032 8.887268 43 H 3.194338 6.906357 8.550957 10.577580 9.394395 41 42 43 41 H 0.000000 42 H 6.536313 0.000000 43 H 7.010082 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980524692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000007 0.000000 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2506 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2312 1533. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000931 0.000000243 -0.000000597 2 9 0.000000409 0.000001884 -0.000000576 3 9 0.000001511 -0.000000041 0.000000610 4 8 -0.000000488 0.000000003 -0.000000036 5 1 -0.000000372 0.000000095 -0.000000316 6 7 0.000000801 -0.000000343 0.000000847 7 7 -0.000000028 -0.000000406 0.000000012 8 7 0.000000490 -0.000000302 0.000000626 9 7 -0.000000223 -0.000000279 -0.000000126 10 7 -0.000000630 -0.000000499 0.000000166 11 6 0.000000495 0.000000299 -0.000000193 12 6 0.000000907 -0.000000289 0.000000141 13 6 0.000000280 -0.000000690 0.000000501 14 6 0.000000157 -0.000000087 0.000000153 15 6 0.000000023 0.000000073 0.000000235 16 6 0.000000540 0.000000810 -0.000000127 17 6 0.000001125 0.000001318 -0.000000058 18 6 0.000001199 0.000001334 0.000000069 19 6 0.000001401 0.000000866 0.000000303 20 6 0.000001170 0.000000158 0.000000618 21 6 0.000000020 -0.000000270 0.000000058 22 6 -0.000000372 -0.000000091 -0.000000168 23 6 -0.000001292 -0.000000025 -0.000000509 24 6 -0.000000685 -0.000000061 -0.000000255 25 6 -0.000000765 -0.000000268 -0.000000237 26 6 -0.000001254 -0.000000102 -0.000000488 27 6 -0.000001220 -0.000000431 -0.000000617 28 6 -0.000000592 -0.000000371 -0.000000238 29 6 -0.000000084 -0.000000509 -0.000000049 30 6 -0.000000190 -0.000000310 0.000000101 31 6 -0.000000732 -0.000000472 -0.000000162 32 1 0.000000206 0.000000287 0.000000041 33 1 0.000001243 -0.000000698 0.000000865 34 1 -0.000000087 0.000001144 -0.000000417 35 1 0.000001516 0.000001576 0.000000034 36 1 0.000000381 -0.000000604 0.000000355 37 1 -0.000001571 0.000000155 -0.000000775 38 1 -0.000001604 0.000000081 -0.000000763 39 1 -0.000001574 -0.000000111 -0.000000649 40 1 0.000000223 -0.000000648 0.000000382 41 1 0.000000141 -0.000000529 0.000000297 42 1 0.000000617 -0.000000869 0.000000615 43 1 -0.000000159 -0.000001024 0.000000329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001884 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 0.000000394 RMS 0.000000104 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= 3.18D-12 DEPred=-1.39D-11 R=-2.30D-01 Trust test=-2.30D-01 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.55705726D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.05285 0.94715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 -0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13998 0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 -0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 -0.00001 0.00001 0.00000 2.25190 D24 0.09527 -0.00000 -0.00001 0.00001 0.00000 0.09527 D25 -1.97484 -0.00000 -0.00001 0.00001 0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14058 D30 1.14989 -0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00001 0.00001 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00001 0.00001 0.00000 2.45041 D42 -0.07508 0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00001 -0.00001 -0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00001 -0.00001 -0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00001 0.00000 -2.85304 D48 0.30298 0.00000 0.00001 -0.00001 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00001 -0.00001 0.00000 2.32127 D52 -0.80588 0.00000 0.00001 -0.00001 0.00000 -0.80588 D53 0.03128 0.00000 -0.00001 0.00001 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00001 0.00001 -0.00000 3.04262 D55 -2.52024 0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 0.00000 -0.00000 0.49110 D57 1.19205 -0.00000 -0.00001 0.00001 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00001 0.00001 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00002 0.00003 0.00000 -0.09141 D76 3.02310 -0.00000 -0.00003 0.00003 0.00000 3.02310 D77 1.24750 -0.00000 -0.00002 0.00002 0.00000 1.24750 D78 -1.92117 -0.00000 -0.00002 0.00002 0.00000 -1.92117 D79 -2.68798 -0.00000 -0.00002 0.00002 0.00000 -2.68798 D80 0.42653 -0.00000 -0.00002 0.00002 0.00000 0.42653 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00001 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00091 0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00002 -0.00001 -0.00003 -3.14156 D86 0.00006 -0.00000 -0.00002 -0.00001 -0.00003 0.00002 D87 -0.00061 -0.00000 -0.00002 -0.00001 -0.00003 -0.00065 D88 3.14097 -0.00000 -0.00003 -0.00001 -0.00003 3.14093 D89 -3.14148 -0.00000 -0.00000 0.00000 -0.00000 -3.14149 D90 0.00030 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.702911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732457 5.276433 7.318769 2 9 0 -1.124402 7.878705 3.771773 3 9 0 3.833934 9.718400 3.960070 4 8 0 3.139077 5.677521 4.877581 5 1 0 3.376415 5.429722 3.957976 6 7 0 5.319153 7.406065 0.969661 7 7 0 4.495495 6.001708 2.519266 8 7 0 4.997229 7.112998 3.110244 9 7 0 2.016844 7.547584 8.471756 10 7 0 -0.447698 9.373964 15.437936 11 6 0 4.708879 6.227695 1.237359 12 6 0 5.478512 7.936205 2.169393 13 6 0 4.933970 7.260243 4.555036 14 6 0 3.530279 6.987451 5.059165 15 6 0 2.380735 8.044583 4.920327 16 6 0 1.044458 7.520396 4.566187 17 6 0 0.090681 8.348034 4.105451 18 6 0 0.283311 9.778590 4.194141 19 6 0 1.558800 10.217522 4.182710 20 6 0 2.589544 9.395963 4.384075 21 6 0 3.039330 7.615316 6.291258 22 6 0 2.290206 6.928043 7.363106 23 6 0 1.089569 5.482287 8.895307 24 6 0 1.332995 6.743725 9.357240 25 6 0 0.942552 7.293528 10.668600 26 6 0 0.246934 6.522299 11.606544 27 6 0 -0.112758 7.051939 12.832775 28 6 0 0.221304 8.374066 13.142942 29 6 0 0.915951 9.154772 12.215120 30 6 0 1.270517 8.614381 10.990993 31 6 0 -0.148947 8.927362 14.412681 32 1 0 4.414249 5.518375 0.477274 33 1 0 5.925162 8.892205 2.399017 34 1 0 0.837595 6.466771 4.694186 35 1 0 -0.579339 10.398793 4.431510 36 1 0 3.646334 8.420481 6.691198 37 1 0 0.579842 4.667487 9.386909 38 1 0 -0.019766 5.495981 11.383280 39 1 0 -0.651429 6.446395 13.552214 40 1 0 1.174691 10.179400 12.455793 41 1 0 1.808527 9.212744 10.266872 42 1 0 5.278488 8.256955 4.810767 43 1 0 5.595319 6.522913 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952154 5.291978 0.000000 4 O 2.845848 4.923949 4.201590 0.000000 5 H 3.744466 5.127333 4.313013 0.981533 0.000000 6 N 7.596769 7.042345 4.061442 4.797128 4.075560 7 N 5.585306 6.056000 4.040715 2.739821 1.910339 8 N 5.634128 6.204700 2.977176 2.938845 2.485781 9 N 2.562885 5.662766 5.326309 4.204121 5.167977 10 N 9.352203 11.781048 12.255302 11.749457 12.726758 11 C 6.837217 6.570865 4.512616 4.002273 3.132727 12 C 6.900970 6.794807 3.014528 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414682 2.476543 14 C 3.356420 4.910984 2.959442 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958884 16 C 3.617377 2.337399 3.602746 2.807238 3.190433 17 C 4.738731 1.344633 3.988858 4.125596 4.397083 18 C 5.668575 2.402002 3.558839 5.043933 5.341883 19 C 5.854860 3.583086 2.339856 4.857132 5.126135 20 C 5.130064 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873792 3.238642 2.400725 3.214756 22 C 1.743808 5.045887 4.663672 2.908990 3.875529 23 C 1.714979 6.074134 7.059233 4.514502 5.441477 24 C 2.543202 6.206805 6.650777 4.946318 5.920660 25 C 3.989234 7.223639 7.697044 6.400946 7.377665 26 C 4.705739 8.068708 9.030515 7.372726 8.335945 27 C 6.079597 9.154711 10.070317 8.703365 9.673054 28 C 6.767562 9.480249 9.959090 9.170657 10.148275 29 C 6.299400 8.779607 8.773720 8.418613 9.386709 30 C 4.984026 7.641597 7.564645 7.034947 8.002512 31 C 8.197106 10.736858 11.213660 10.596731 11.574218 32 H 7.352319 6.863056 5.486969 4.584113 3.633214 33 H 7.406521 7.253137 2.737283 4.923388 4.573320 34 H 3.017634 2.587245 4.482194 2.439953 2.839557 35 H 6.318168 2.661426 4.490231 6.026277 6.368979 36 H 3.733873 5.619297 3.029662 3.327213 4.060542 37 H 2.444696 6.689254 8.096383 5.282413 6.154278 38 H 4.431561 8.051872 9.369305 7.234318 8.165389 39 H 6.775511 9.896072 11.083038 9.497808 10.454977 40 H 7.123146 9.273146 8.914114 9.030783 9.980979 41 H 4.918500 7.250383 6.643321 6.581233 7.521416 42 H 5.267630 6.497661 2.224015 3.351869 3.512603 43 H 4.666442 6.967228 3.798649 2.601369 2.690568 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630655 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323461 14 C 4.483230 2.890401 2.442540 3.774918 11.368317 15 C 4.964853 3.796135 3.315161 3.604452 10.972119 16 C 5.587584 4.290217 4.232039 4.024890 11.129113 17 C 6.169069 5.236757 5.156546 4.838950 11.391558 18 C 6.433183 5.900215 5.522792 5.126453 11.274796 19 C 5.689308 5.400399 4.755108 5.072898 11.463758 20 C 4.802987 4.316379 3.554086 4.522568 11.463558 21 C 5.793166 4.353398 3.768892 2.409281 9.945548 22 C 7.090780 5.402239 5.044703 1.299100 8.870261 23 C 9.187283 7.247347 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251754 1.377650 6.860313 25 C 10.641275 8.983533 8.579147 2.458612 5.385868 26 C 11.817433 10.044895 9.751993 3.743086 4.826393 27 C 13.052377 11.344931 10.983775 4.878459 3.505831 28 C 13.233059 11.694413 11.182790 5.072181 2.591208 29 C 12.202725 10.805764 10.184520 4.219928 3.506298 30 C 10.875595 9.433807 8.845832 2.835775 4.827476 31 C 14.592095 13.098993 12.550703 6.472173 1.157521 32 H 2.150504 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902434 4.280981 4.497671 4.102294 11.204102 35 H 7.465456 6.981760 6.606081 5.585083 11.054819 36 H 6.046763 4.896586 4.044461 2.566627 9.704414 37 H 10.040465 8.017294 8.055455 3.346257 7.734448 38 H 11.857315 9.960627 9.809593 4.102905 5.626910 39 H 13.960281 12.182550 11.890603 5.843231 3.488282 40 H 12.521948 11.278982 10.552437 4.848529 3.489132 41 H 10.100827 8.806585 8.111355 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123268 43 H 4.151317 2.778063 2.083235 5.078776 12.379503 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144346 2.695855 1.567882 0.000000 16 C 5.116655 5.057505 3.898219 2.589665 1.478453 17 C 5.835199 5.739917 4.984262 3.819894 2.449582 18 C 6.398208 5.872316 5.301032 4.368240 2.816614 19 C 5.875101 4.962056 4.502877 3.884361 2.437482 20 C 4.942806 3.921970 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502895 8.397765 6.064528 4.789423 4.902341 24 C 8.808822 8.382867 6.024531 4.833312 4.740906 25 C 10.211246 9.655283 7.301246 6.185126 5.972864 26 C 11.292287 10.882480 8.499214 7.339271 7.181640 27 C 12.584961 12.072777 9.697104 8.585155 8.355219 28 C 12.903028 12.175744 9.859105 8.844177 8.507826 29 C 11.977701 11.100383 8.854976 7.920838 7.522773 30 C 10.613764 9.797335 7.528355 6.552863 6.197600 31 C 14.299503 13.511062 11.215547 10.236611 9.863233 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195542 5.483788 4.174835 2.766742 2.218538 35 H 7.454255 6.919471 6.345261 5.377747 3.813566 36 H 5.973414 4.902868 2.750881 2.174989 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882036 38 H 11.217629 11.003702 8.618412 7.404170 7.350343 39 H 13.432661 13.014005 10.621122 9.482157 9.287502 40 H 12.408051 11.373866 9.223645 8.393298 7.924345 41 H 9.942568 8.981509 6.797479 5.919170 5.502505 42 H 4.148686 2.668286 1.085139 2.174759 2.907590 43 H 3.892958 3.180766 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083295 3.661888 2.647708 22 C 3.118577 4.179306 4.711219 4.633632 3.880058 23 C 4.785102 5.670362 6.419443 6.697104 6.157759 24 C 4.862166 5.630136 6.080283 6.236506 5.774569 25 C 6.107479 6.701686 6.966259 7.141168 6.828475 26 C 7.155338 7.721666 8.096202 8.395772 8.118487 27 C 8.360327 8.825386 9.067387 9.361552 9.174825 28 C 8.658351 9.038472 9.058564 9.245160 9.130749 29 C 7.822651 8.191375 8.070037 8.127872 8.011514 30 C 6.521199 6.990969 6.966144 7.000421 6.782482 31 C 10.017844 10.326278 10.263041 10.451470 10.406337 32 H 5.664167 6.313785 7.002083 6.630673 5.798994 33 H 5.513598 6.103213 5.986537 4.899300 3.914151 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397045 4.403371 3.725543 2.718674 37 H 5.620882 6.455966 7.292198 7.671045 7.171173 38 H 7.190520 7.817493 8.373549 8.754029 8.426578 39 H 9.207507 9.664796 9.977514 10.338961 10.161625 40 H 8.326653 8.617261 8.319262 8.282083 8.232145 41 H 5.995469 6.454597 6.286854 6.171626 5.937243 42 H 4.304574 5.236326 5.258079 4.251395 2.951242 43 H 4.680612 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219639 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342575 9.050861 9.478892 10.911782 33 H 5.010790 6.458562 8.787053 8.609345 9.786122 34 H 2.952530 3.073432 4.322282 4.697467 6.032260 35 H 4.929623 5.373514 6.847100 6.424902 7.131629 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726087 4.039109 2.673876 2.143523 42 H 2.759961 4.148526 6.475284 6.207028 7.351377 43 H 3.057995 4.073608 6.035689 6.087516 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776482 11.402043 33 H 11.074172 12.194522 12.175155 11.023476 9.775734 34 H 6.937770 8.214756 8.683263 7.987236 6.667040 35 H 8.197015 9.055407 8.979399 8.022972 7.045064 36 H 6.270538 7.329574 7.304655 6.205472 4.916334 37 H 2.911690 4.247270 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631810 9.740134 9.747510 8.640732 7.374739 43 H 8.487249 9.693068 9.916917 8.980131 7.666307 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073575 5.610192 6.085546 0.000000 35 H 10.098224 8.024361 6.979210 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184229 37 H 6.628427 9.736954 9.759678 5.032445 7.664695 38 H 4.579120 11.772933 11.295729 6.813330 8.525127 39 H 2.673591 14.052628 13.176773 8.982330 9.940518 40 H 2.673766 13.255369 11.196544 8.610447 8.216683 41 H 4.593569 10.783059 8.885526 6.287917 6.415612 42 H 11.050033 5.198643 2.576484 4.789560 6.248636 43 H 11.272332 4.796763 3.545950 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514091 6.336646 4.950902 4.297927 0.000000 41 H 4.097641 4.789922 4.289913 4.949499 2.475389 42 H 2.495333 7.476806 8.882139 10.717039 8.887259 43 H 3.194337 6.906356 8.550975 10.577593 9.394380 41 42 43 41 H 0.000000 42 H 6.536302 0.000000 43 H 7.010063 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980170197 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2748 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2465 2408. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000967 0.000000139 -0.000000546 2 9 0.000000717 0.000001974 -0.000000451 3 9 0.000001263 -0.000000155 0.000000676 4 8 -0.000000496 -0.000000024 -0.000000109 5 1 -0.000000399 0.000000118 -0.000000249 6 7 0.000000848 -0.000000233 0.000000578 7 7 0.000000084 -0.000000108 0.000000071 8 7 0.000000445 -0.000000472 0.000000443 9 7 -0.000000277 -0.000000181 0.000000029 10 7 -0.000000682 -0.000000484 0.000000114 11 6 0.000000359 0.000000096 -0.000000002 12 6 0.000000873 -0.000000350 0.000000544 13 6 0.000000294 -0.000000671 0.000000355 14 6 0.000000230 -0.000000169 0.000000076 15 6 0.000000405 0.000000259 0.000000194 16 6 0.000000394 0.000000810 -0.000000203 17 6 0.000000571 0.000001408 -0.000000230 18 6 0.000001283 0.000001275 0.000000112 19 6 0.000001531 0.000000662 0.000000418 20 6 0.000001261 0.000000436 0.000000416 21 6 0.000000086 -0.000000251 0.000000094 22 6 -0.000000432 -0.000000177 -0.000000137 23 6 -0.000001253 0.000000037 -0.000000538 24 6 -0.000000684 -0.000000157 -0.000000320 25 6 -0.000000729 -0.000000257 -0.000000256 26 6 -0.000001204 -0.000000128 -0.000000461 27 6 -0.000001170 -0.000000343 -0.000000544 28 6 -0.000000639 -0.000000382 -0.000000211 29 6 -0.000000193 -0.000000503 -0.000000007 30 6 -0.000000220 -0.000000313 0.000000071 31 6 -0.000000667 -0.000000518 -0.000000205 32 1 0.000000189 0.000000290 -0.000000021 33 1 0.000001269 -0.000000675 0.000000838 34 1 -0.000000102 0.000000946 -0.000000408 35 1 0.000001519 0.000001573 0.000000079 36 1 0.000000394 -0.000000559 0.000000383 37 1 -0.000001546 0.000000187 -0.000000801 38 1 -0.000001534 0.000000043 -0.000000737 39 1 -0.000001515 -0.000000128 -0.000000644 40 1 0.000000154 -0.000000626 0.000000341 41 1 0.000000099 -0.000000505 0.000000267 42 1 0.000000615 -0.000000875 0.000000634 43 1 -0.000000174 -0.000001012 0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001974 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 0.000000211 RMS 0.000000035 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 1.64D-11 DEPred=-3.70D-11 R=-4.42D-01 Trust test=-4.42D-01 RLast= 6.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.50442075D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80846 0.19154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 -0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12707 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 -0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 -0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00001 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45040 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 -0.00000 0.00001 0.00001 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 -0.00000 0.00001 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00001 -0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 -0.00000 -0.00001 -0.00001 -0.09143 D76 3.02310 -0.00000 -0.00000 -0.00002 -0.00002 3.02309 D77 1.24750 0.00000 -0.00000 -0.00001 -0.00001 1.24749 D78 -1.92117 -0.00000 -0.00000 -0.00001 -0.00001 -1.92118 D79 -2.68798 0.00000 -0.00000 -0.00001 -0.00001 -2.68799 D80 0.42653 0.00000 -0.00000 -0.00001 -0.00001 0.42652 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D86 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D87 -0.00065 0.00000 0.00001 0.00000 0.00001 -0.00064 D88 3.14093 0.00000 0.00001 0.00000 0.00001 3.14094 D89 -3.14149 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.692389D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732429 5.276444 7.318761 2 9 0 -1.124398 7.878697 3.771733 3 9 0 3.833934 9.718402 3.960074 4 8 0 3.139073 5.677524 4.877585 5 1 0 3.376415 5.429724 3.957982 6 7 0 5.319164 7.406062 0.969672 7 7 0 4.495504 6.001706 2.519276 8 7 0 4.997234 7.112998 3.110254 9 7 0 2.016834 7.547589 8.471756 10 7 0 -0.447663 9.373950 15.437958 11 6 0 4.708892 6.227692 1.237370 12 6 0 5.478517 7.936205 2.169404 13 6 0 4.933967 7.260246 4.555046 14 6 0 3.530273 6.987455 5.059168 15 6 0 2.380728 8.044585 4.920321 16 6 0 1.044455 7.520395 4.566172 17 6 0 0.090681 8.348029 4.105422 18 6 0 0.283308 9.778586 4.194106 19 6 0 1.558796 10.217520 4.182687 20 6 0 2.589540 9.395964 4.384067 21 6 0 3.039316 7.615322 6.291257 22 6 0 2.290189 6.928051 7.363103 23 6 0 1.089546 5.482296 8.895302 24 6 0 1.332984 6.743730 9.357239 25 6 0 0.942549 7.293529 10.668604 26 6 0 0.246940 6.522297 11.606551 27 6 0 -0.112743 7.051933 12.832786 28 6 0 0.221320 8.374059 13.142954 29 6 0 0.915960 9.154768 12.215129 30 6 0 1.270517 8.614382 10.990998 31 6 0 -0.148921 8.927351 14.412698 32 1 0 4.414266 5.518370 0.477285 33 1 0 5.925165 8.892206 2.399027 34 1 0 0.837592 6.466770 4.694174 35 1 0 -0.579346 10.398789 4.431461 36 1 0 3.646317 8.420489 6.691198 37 1 0 0.579816 4.667498 9.386901 38 1 0 -0.019760 5.495979 11.383286 39 1 0 -0.651407 6.446387 13.552228 40 1 0 1.174700 10.179396 12.455804 41 1 0 1.808521 9.212747 10.266875 42 1 0 5.278485 8.256958 4.810777 43 1 0 5.595312 6.522916 5.016552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245435 0.000000 3 F 5.952149 5.291979 0.000000 4 O 2.845848 4.923947 4.201589 0.000000 5 H 3.744465 5.127326 4.313013 0.981533 0.000000 6 N 7.596767 7.042330 4.061444 4.797127 4.075559 7 N 5.585306 6.055992 4.040718 2.739822 1.910340 8 N 5.634129 6.204693 2.977178 2.938845 2.485781 9 N 2.562885 5.662790 5.326308 4.204120 5.167975 10 N 9.352203 11.781110 12.255306 11.749455 12.726757 11 C 6.837216 6.570851 4.512619 4.002273 3.132727 12 C 6.900970 6.794796 3.014528 4.231889 3.728310 13 C 4.671556 6.140020 2.758005 2.414681 2.476543 14 C 3.356421 4.910984 2.959440 1.379104 1.913847 15 C 3.719598 3.692246 2.415687 2.485939 2.958883 16 C 3.617371 2.337399 3.602746 2.807237 3.190429 17 C 4.738726 1.344633 3.988858 4.125594 4.397078 18 C 5.668571 2.402002 3.558839 5.043932 5.341878 19 C 5.854856 3.583086 2.339856 4.857131 5.126132 20 C 5.130059 4.058372 1.353608 3.791087 4.065929 21 C 2.869506 4.873795 3.238637 2.400725 3.214755 22 C 1.743808 5.045896 4.663669 2.908989 3.875529 23 C 1.714979 6.074146 7.059230 4.514501 5.441476 24 C 2.543202 6.206831 6.650775 4.946317 5.920659 25 C 3.989234 7.223678 7.697044 6.400944 7.377664 26 C 4.705738 8.068753 9.030516 7.372724 8.335943 27 C 6.079597 9.154763 10.070319 8.703363 9.673052 28 C 6.767562 9.480302 9.959092 9.170654 10.148273 29 C 6.299400 8.779656 8.773721 8.418611 9.386708 30 C 4.984026 7.641639 7.564645 7.034945 8.002511 31 C 8.197106 10.736916 11.213663 10.596728 11.574216 32 H 7.352317 6.863040 5.486973 4.584113 3.633214 33 H 7.406521 7.253127 2.737282 4.923387 4.573319 34 H 3.017626 2.587245 4.482195 2.439952 2.839554 35 H 6.318166 2.661425 4.490231 6.026276 6.368974 36 H 3.733875 5.619300 3.029655 3.327213 4.060541 37 H 2.444696 6.689265 8.096380 5.282412 6.154277 38 H 4.431560 8.051913 9.369305 7.234316 8.165387 39 H 6.775511 9.896126 11.083040 9.497805 10.454975 40 H 7.123146 9.273196 8.914116 9.030781 9.980978 41 H 4.918500 7.250419 6.643321 6.581231 7.521415 42 H 5.267633 6.497661 2.224015 3.351869 3.512603 43 H 4.666447 6.967225 3.798648 2.601367 2.690566 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197967 6.630654 6.149582 0.000000 10 N 15.699049 14.237249 13.664958 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200966 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964851 3.796136 3.315162 3.604458 10.972132 16 C 5.587577 4.290214 4.232036 4.024904 11.129142 17 C 6.169056 5.236751 5.156541 4.838972 11.391607 18 C 6.433170 5.900209 5.522788 5.126476 11.274850 19 C 5.689299 5.400396 4.755105 5.072913 11.463795 20 C 4.802984 4.316380 3.554086 4.522575 11.463576 21 C 5.793165 4.353399 3.768893 2.409281 9.945548 22 C 7.090778 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251752 1.377650 6.860313 25 C 10.641273 8.983531 8.579144 2.458612 5.385868 26 C 11.817432 10.044893 9.751989 3.743086 4.826393 27 C 13.052375 11.344929 10.983771 4.878459 3.505831 28 C 13.233058 11.694411 11.182786 5.072181 2.591208 29 C 12.202724 10.805763 10.184516 4.219928 3.506299 30 C 10.875594 9.433806 8.845830 2.835775 4.827477 31 C 14.592094 13.098991 12.550698 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196468 33 H 2.149166 3.226977 2.128962 7.345821 14.520975 34 H 5.902429 4.280980 4.497670 4.102306 11.204127 35 H 7.465442 6.981755 6.606077 5.585112 11.054890 36 H 6.046762 4.896586 4.044461 2.566624 9.704410 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857313 9.960624 9.809589 4.102905 5.626911 39 H 13.960279 12.182547 11.890598 5.843231 3.488283 40 H 12.521948 11.278981 10.552434 4.848529 3.489133 41 H 10.100826 8.806585 8.111353 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151318 2.778062 2.083235 5.078769 12.379484 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695857 1.567883 0.000000 16 C 5.116650 5.057500 3.898218 2.589665 1.478453 17 C 5.835189 5.739908 4.984260 3.819894 2.449582 18 C 6.398198 5.872307 5.301032 4.368240 2.816614 19 C 5.875094 4.962048 4.502877 3.884361 2.437483 20 C 4.942804 3.921967 3.175982 2.672388 1.468807 21 C 5.500434 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871059 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024527 4.833311 4.740911 25 C 10.211245 9.655281 7.301241 6.185125 5.972872 26 C 11.292287 10.882476 8.499207 7.339269 7.181649 27 C 12.584960 12.072773 9.697096 8.585154 8.355230 28 C 12.903028 12.175740 9.859097 8.844175 8.507837 29 C 11.977701 11.100380 8.854969 7.920837 7.522784 30 C 10.613764 9.797333 7.528349 6.552862 6.197609 31 C 14.299503 13.511058 11.215538 10.236610 9.863246 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079888 2.879963 4.054619 4.431525 34 H 5.195538 5.483784 4.174835 2.766743 2.218538 35 H 7.454243 6.919461 6.345262 5.377749 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618405 7.404168 7.350350 39 H 13.432660 13.014001 10.621114 9.482155 9.287513 40 H 12.408052 11.373864 9.223638 8.393297 7.924356 41 H 9.942568 8.981507 6.797474 5.919169 5.502514 42 H 4.148687 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639015 3.742884 4.083299 3.661890 2.647707 22 C 3.118581 4.179313 4.711227 4.633637 3.880059 23 C 4.785107 5.670371 6.419453 6.697110 6.157760 24 C 4.862179 5.630158 6.080305 6.236521 5.774575 25 C 6.107498 6.701717 6.966293 7.141191 6.828485 26 C 7.155360 7.721701 8.096239 8.395797 8.118498 27 C 8.360352 8.825426 9.067431 9.361581 9.174839 28 C 8.658377 9.038514 9.058611 9.245192 9.130764 29 C 7.822675 8.191415 8.070081 8.127903 8.011528 30 C 6.521220 6.991003 6.966182 7.000447 6.782494 31 C 10.017872 10.326324 10.263092 10.451505 10.406354 32 H 5.664161 6.313773 7.002072 6.630666 5.798992 33 H 5.513593 6.103205 5.986528 4.899293 3.914148 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403376 3.725545 2.718672 37 H 5.620885 6.455974 7.292206 7.671050 7.171174 38 H 7.190540 7.817525 8.373583 8.754052 8.426588 39 H 9.207532 9.664838 9.977559 10.338991 10.161639 40 H 8.326677 8.617302 8.319308 8.282116 8.232160 41 H 5.995487 6.454627 6.286889 6.171651 5.937254 42 H 4.304575 5.236328 5.258082 4.251398 2.951244 43 H 4.680611 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478892 10.911782 33 H 5.010789 6.458561 8.787052 8.609343 9.786119 34 H 2.952530 3.073435 4.322285 4.697478 6.032277 35 H 4.929629 5.373525 6.847114 6.424931 7.131673 36 H 1.084757 2.125538 4.475280 3.907788 4.939652 37 H 4.931716 3.482992 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207024 7.351372 43 H 3.057997 4.073607 6.035687 6.087509 7.361232 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433688 2.452549 3.717631 32 H 11.926233 13.247794 13.643861 12.776483 11.402044 33 H 11.074168 12.194518 12.175150 11.023472 9.775730 34 H 6.937789 8.214777 8.683285 7.987255 6.667058 35 H 8.197064 9.055464 8.979460 8.023030 7.045114 36 H 6.270534 7.329570 7.304651 6.205468 4.916331 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631804 9.740126 9.747502 8.640724 7.374733 43 H 8.487236 9.693052 9.916901 8.980117 7.666296 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461948 4.166375 0.000000 34 H 10.073598 5.610188 6.085543 0.000000 35 H 10.098291 8.024348 6.979201 4.187780 0.000000 36 H 8.618718 6.901069 4.882458 3.961573 5.184236 37 H 6.628427 9.736953 9.759677 5.032447 7.664708 38 H 4.579120 11.772932 11.295725 6.813348 8.525171 39 H 2.673591 14.052629 13.176768 8.982352 9.940576 40 H 2.673766 13.255371 11.196541 8.610467 8.216744 41 H 4.593569 10.783060 8.885523 6.287932 6.415657 42 H 11.050024 5.198644 2.576485 4.789562 6.248640 43 H 11.272315 4.796763 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243083 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514087 6.336645 4.950902 4.297927 0.000000 41 H 4.097637 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476806 8.882132 10.717030 8.887252 43 H 3.194340 6.906354 8.550961 10.577576 9.394366 41 42 43 41 H 0.000000 42 H 6.536297 0.000000 43 H 7.010054 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3975209822 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000020 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1211 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000977 0.000000050 -0.000000462 2 9 0.000000563 0.000001907 -0.000000449 3 9 0.000001379 -0.000000096 0.000000642 4 8 -0.000000421 -0.000000014 -0.000000262 5 1 -0.000000413 0.000000038 -0.000000204 6 7 0.000000881 -0.000000077 0.000000385 7 7 0.000000040 -0.000000086 0.000000077 8 7 0.000000421 -0.000000415 0.000000287 9 7 -0.000000315 -0.000000252 -0.000000072 10 7 -0.000000690 -0.000000556 -0.000000139 11 6 0.000000319 0.000000009 0.000000258 12 6 0.000000936 -0.000000500 0.000000671 13 6 0.000000228 -0.000000682 0.000000387 14 6 -0.000000046 -0.000000182 0.000000100 15 6 0.000000585 0.000000243 0.000000047 16 6 0.000000331 0.000000940 -0.000000216 17 6 0.000000833 0.000001332 -0.000000162 18 6 0.000001337 0.000001309 0.000000168 19 6 0.000001481 0.000000821 0.000000427 20 6 0.000001041 0.000000258 0.000000339 21 6 0.000000111 -0.000000228 0.000000179 22 6 -0.000000264 -0.000000126 -0.000000069 23 6 -0.000001097 0.000000057 -0.000000579 24 6 -0.000000766 -0.000000105 -0.000000302 25 6 -0.000000706 -0.000000205 -0.000000251 26 6 -0.000001172 -0.000000113 -0.000000507 27 6 -0.000001159 -0.000000023 -0.000000395 28 6 -0.000000735 -0.000000378 -0.000000091 29 6 -0.000000289 -0.000000544 0.000000227 30 6 -0.000000238 -0.000000455 0.000000067 31 6 -0.000000559 -0.000000581 -0.000000276 32 1 0.000000181 0.000000327 -0.000000045 33 1 0.000001248 -0.000000662 0.000000851 34 1 -0.000000095 0.000000963 -0.000000441 35 1 0.000001546 0.000001569 0.000000138 36 1 0.000000367 -0.000000551 0.000000406 37 1 -0.000001585 0.000000155 -0.000000806 38 1 -0.000001571 0.000000018 -0.000000753 39 1 -0.000001536 -0.000000113 -0.000000701 40 1 0.000000156 -0.000000678 0.000000315 41 1 0.000000148 -0.000000490 0.000000242 42 1 0.000000601 -0.000000851 0.000000621 43 1 -0.000000101 -0.000001033 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001907 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 0.000000274 RMS 0.000000061 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 Trust test= 0.00D+00 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-1.00395867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44494 0.55506 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 -0.00000 -0.00000 -0.00000 2.10822 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 0.00000 -0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00001 2.25190 D24 0.09527 0.00000 0.00000 0.00001 0.00001 0.09527 D25 -1.97484 0.00000 0.00000 0.00001 0.00001 -1.97483 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85956 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00001 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 0.00000 0.00000 0.00001 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 -0.00000 -0.00000 -0.00001 0.10046 D44 2.67369 0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00001 -2.36163 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 -0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00001 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00001 -0.00001 -0.80589 D53 0.03128 0.00000 0.00000 0.00001 0.00001 0.03129 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00001 0.00001 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00001 0.49110 D57 1.19204 0.00000 0.00000 0.00001 0.00001 1.19206 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07979 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09143 0.00000 0.00001 0.00002 0.00003 -0.09140 D76 3.02309 0.00000 0.00001 0.00002 0.00003 3.02311 D77 1.24749 0.00000 0.00001 0.00002 0.00002 1.24752 D78 -1.92118 0.00000 0.00001 0.00002 0.00003 -1.92116 D79 -2.68799 0.00000 0.00001 0.00002 0.00002 -2.68797 D80 0.42652 0.00000 0.00001 0.00002 0.00002 0.42654 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 -0.00000 -0.00001 0.00001 0.00000 -3.14155 D86 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00004 D87 -0.00064 -0.00000 -0.00000 0.00001 0.00001 -0.00063 D88 3.14094 0.00000 -0.00000 0.00001 0.00001 3.14095 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 -0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.544926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732476 5.276424 7.318774 2 9 0 -1.124405 7.878725 3.771808 3 9 0 3.833941 9.718395 3.960065 4 8 0 3.139076 5.677518 4.877576 5 1 0 3.376408 5.429721 3.957969 6 7 0 5.319144 7.406063 0.969652 7 7 0 4.495484 6.001707 2.519256 8 7 0 4.997226 7.112993 3.110235 9 7 0 2.016853 7.547580 8.471756 10 7 0 -0.447734 9.373976 15.437916 11 6 0 4.708864 6.227696 1.237349 12 6 0 5.478510 7.936199 2.169384 13 6 0 4.933973 7.260235 4.555028 14 6 0 3.530283 6.987446 5.059162 15 6 0 2.380744 8.044583 4.920333 16 6 0 1.044461 7.520403 4.566201 17 6 0 0.090683 8.348047 4.105478 18 6 0 0.283321 9.778602 4.194173 19 6 0 1.558812 10.217528 4.182732 20 6 0 2.589554 9.395963 4.384083 21 6 0 3.039343 7.615309 6.291260 22 6 0 2.290219 6.928037 7.363108 23 6 0 1.089585 5.482280 8.895311 24 6 0 1.333005 6.743720 9.357240 25 6 0 0.942554 7.293526 10.668598 26 6 0 0.246951 6.522292 11.606548 27 6 0 -0.112751 7.051935 12.832774 28 6 0 0.221287 8.374071 13.142931 29 6 0 0.915922 9.154781 12.215103 30 6 0 1.270497 8.614387 10.990980 31 6 0 -0.148974 8.927371 14.412665 32 1 0 4.414227 5.518379 0.477264 33 1 0 5.925165 8.892196 2.399008 34 1 0 0.837595 6.466778 4.694197 35 1 0 -0.579324 10.398808 4.431554 36 1 0 3.646352 8.420471 6.691199 37 1 0 0.579859 4.667480 9.386913 38 1 0 -0.019731 5.495967 11.383291 39 1 0 -0.651412 6.446388 13.552218 40 1 0 1.174643 10.179416 12.455768 41 1 0 1.808497 9.212753 10.266855 42 1 0 5.278496 8.256945 4.810760 43 1 0 5.595322 6.522901 5.016525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245446 0.000000 3 F 5.952158 5.291977 0.000000 4 O 2.845847 4.923952 4.201590 0.000000 5 H 3.744466 5.127338 4.313011 0.981533 0.000000 6 N 7.596769 7.042358 4.061438 4.797128 4.075560 7 N 5.585304 6.056008 4.040710 2.739820 1.910338 8 N 5.634126 6.204707 2.977173 2.938845 2.485781 9 N 2.562886 5.662743 5.326313 4.204122 5.167977 10 N 9.352204 11.780990 12.255303 11.749459 12.726759 11 C 6.837217 6.570876 4.512610 4.002272 3.132726 12 C 6.900970 6.794818 3.014525 4.231890 3.728310 13 C 4.671550 6.140025 2.758007 2.414682 2.476543 14 C 3.356419 4.910986 2.959444 1.379104 1.913847 15 C 3.719606 3.692246 2.415687 2.485939 2.958884 16 C 3.617383 2.337399 3.602745 2.807239 3.190435 17 C 4.738736 1.344633 3.988857 4.125598 4.397087 18 C 5.668579 2.402003 3.558839 5.043934 5.341886 19 C 5.854863 3.583086 2.339857 4.857132 5.126136 20 C 5.130068 4.058372 1.353607 3.791088 4.065931 21 C 2.869506 4.873789 3.238646 2.400726 3.214756 22 C 1.743808 5.045879 4.663677 2.908991 3.875530 23 C 1.714979 6.074124 7.059236 4.514501 5.441477 24 C 2.543203 6.206783 6.650780 4.946319 5.920661 25 C 3.989234 7.223606 7.697046 6.400947 7.377666 26 C 4.705739 8.068684 9.030519 7.372726 8.335945 27 C 6.079597 9.154678 10.070321 8.703366 9.673054 28 C 6.767562 9.480200 9.959091 9.170658 10.148276 29 C 6.299401 8.779549 8.773720 8.418615 9.386710 30 C 4.984026 7.641544 7.564645 7.034949 8.002513 31 C 8.197106 10.736803 11.213661 10.596732 11.574219 32 H 7.352319 6.863068 5.486963 4.584112 3.633213 33 H 7.406520 7.253147 2.737283 4.923388 4.573320 34 H 3.017641 2.587246 4.482193 2.439953 2.839558 35 H 6.318170 2.661427 4.490231 6.026277 6.368982 36 H 3.733872 5.619293 3.029669 3.327214 4.060542 37 H 2.444696 6.689246 8.096386 5.282413 6.154277 38 H 4.431561 8.051864 9.369311 7.234318 8.165388 39 H 6.775511 9.896045 11.083042 9.497808 10.454977 40 H 7.123146 9.273077 8.914112 9.030785 9.980980 41 H 4.918500 7.250322 6.643320 6.581235 7.521417 42 H 5.267627 6.497662 2.224018 3.351869 3.512603 43 H 4.666437 6.967231 3.798651 2.601370 2.690569 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197970 6.630655 6.149585 0.000000 10 N 15.699052 14.237253 13.664968 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200971 14.602791 13 C 3.608953 2.433214 1.453653 4.892128 12.323471 14 C 4.483231 2.890401 2.442540 3.774919 11.368319 15 C 4.964855 3.796134 3.315161 3.604446 10.972107 16 C 5.587589 4.290219 4.232041 4.024877 11.129086 17 C 6.169079 5.236762 5.156552 4.838931 11.391513 18 C 6.433194 5.900220 5.522798 5.126432 11.274747 19 C 5.689316 5.400402 4.755111 5.072884 11.463724 20 C 4.802989 4.316379 3.554086 4.522563 11.463543 21 C 5.793167 4.353398 3.768892 2.409281 9.945548 22 C 7.090781 5.402239 5.044703 1.299100 8.870261 23 C 9.187284 7.247346 7.169100 2.303191 7.766230 24 C 9.310190 7.570329 7.251755 1.377650 6.860313 25 C 10.641276 8.983533 8.579149 2.458612 5.385868 26 C 11.817434 10.044895 9.751994 3.743086 4.826393 27 C 13.052378 11.344931 10.983778 4.878459 3.505831 28 C 13.233061 11.694414 11.182795 5.072181 2.591208 29 C 12.202727 10.805766 10.184526 4.219928 3.506298 30 C 10.875597 9.433809 8.845838 2.835775 4.827477 31 C 14.592097 13.098995 12.550708 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589352 16.196463 33 H 2.149166 3.226977 2.128962 7.345826 14.520987 34 H 5.902438 4.280982 4.497673 4.102283 11.204078 35 H 7.465468 6.981766 6.606086 5.585057 11.054754 36 H 6.046765 4.896586 4.044461 2.566630 9.704420 37 H 10.040465 8.017293 8.055455 3.346257 7.734448 38 H 11.857316 9.960625 9.809592 4.102905 5.626911 39 H 13.960282 12.182549 11.890605 5.843231 3.488283 40 H 12.521951 11.278985 10.552445 4.848529 3.489132 41 H 10.100829 8.806588 8.111362 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954231 12.123280 43 H 4.151317 2.778064 2.083235 5.078782 12.379521 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611999 1.516216 0.000000 15 C 4.720762 4.144348 2.695854 1.567882 0.000000 16 C 5.116659 5.057510 3.898220 2.589665 1.478454 17 C 5.835208 5.739926 4.984264 3.819895 2.449583 18 C 6.398217 5.872325 5.301033 4.368240 2.816614 19 C 5.875106 4.962062 4.502877 3.884361 2.437482 20 C 4.942806 3.921973 3.175982 2.672388 1.468807 21 C 5.500435 4.800246 2.594264 1.467412 1.580339 22 C 6.623084 6.177083 3.871060 2.617146 2.687381 23 C 8.502894 8.397766 6.064528 4.789423 4.902340 24 C 8.808822 8.382869 6.024533 4.833312 4.740902 25 C 10.211245 9.655286 7.301251 6.185127 5.972857 26 C 11.292287 10.882481 8.499216 7.339271 7.181637 27 C 12.584961 12.072780 9.697108 8.585156 8.355214 28 C 12.903028 12.175748 9.859113 8.844178 8.507816 29 C 11.977701 11.100388 8.854987 7.920841 7.522760 30 C 10.613764 9.797340 7.528365 6.552865 6.197587 31 C 14.299503 13.511066 11.215556 10.236613 9.863222 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054621 4.431529 34 H 5.195545 5.483791 4.174836 2.766742 2.218538 35 H 7.454265 6.919480 6.345261 5.377746 3.813565 36 H 5.973414 4.902870 2.750881 2.174989 2.208852 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003702 8.618411 7.404169 7.350344 39 H 13.432661 13.014007 10.621125 9.482157 9.287498 40 H 12.408052 11.373873 9.223659 8.393301 7.924328 41 H 9.942569 8.981515 6.797492 5.919172 5.502489 42 H 4.148686 2.668286 1.085139 2.174759 2.907588 43 H 3.892958 3.180765 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772379 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639013 3.742879 4.083291 3.661886 2.647709 22 C 3.118573 4.179298 4.711211 4.633627 3.880058 23 C 4.785099 5.670355 6.419435 6.697100 6.157759 24 C 4.862155 5.630118 6.080264 6.236495 5.774565 25 C 6.107462 6.701659 6.966230 7.141150 6.828468 26 C 7.155328 7.721648 8.096183 8.395760 8.118483 27 C 8.360313 8.825360 9.067360 9.361535 9.174819 28 C 8.658328 9.038433 9.058522 9.245132 9.130737 29 C 7.822622 8.191328 8.069985 8.127836 8.011497 30 C 6.521172 6.990925 6.966097 7.000388 6.782467 31 C 10.017818 10.326236 10.262994 10.451439 10.406323 32 H 5.664171 6.313794 7.002092 6.630678 5.798994 33 H 5.513603 6.103222 5.986546 4.899308 3.914155 34 H 1.081343 2.107994 3.394911 3.853553 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397042 4.403367 3.725540 2.718675 37 H 5.620879 6.455960 7.292191 7.671041 7.171174 38 H 7.190519 7.817488 8.373543 8.754027 8.426580 39 H 9.207496 9.664776 9.977493 10.338948 10.161621 40 H 8.326618 8.617205 8.319198 8.282039 8.232124 41 H 5.995436 6.454546 6.286796 6.171586 5.937223 42 H 4.304574 5.236327 5.258078 4.251394 2.951241 43 H 4.680613 5.870452 6.284362 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119995 4.128567 3.772884 2.484433 1.398625 31 C 8.822930 7.722904 6.621471 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911780 33 H 5.010792 6.458564 8.787054 8.609348 9.786126 34 H 2.952529 3.073428 4.322278 4.697457 6.032246 35 H 4.929617 5.373503 6.847089 6.424878 7.131592 36 H 1.084757 2.125539 4.475280 3.907792 4.939658 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759961 4.148527 6.475284 6.207031 7.351383 43 H 3.057995 4.073609 6.035689 6.087521 7.361252 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247791 13.643857 12.776480 11.402041 33 H 11.074175 12.194526 12.175161 11.023483 9.775740 34 H 6.937761 8.214743 8.683242 7.987210 6.667016 35 H 8.196990 9.055371 8.979344 8.022904 7.045003 36 H 6.270539 7.329576 7.304660 6.205479 4.916341 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631813 9.740139 9.747520 8.640744 7.374750 43 H 8.487254 9.693076 9.916932 8.980150 7.666325 31 32 33 34 35 31 C 0.000000 32 H 15.054549 0.000000 33 H 13.461959 4.166375 0.000000 34 H 10.073552 5.610195 6.085550 0.000000 35 H 10.098163 8.024372 6.979219 4.187780 0.000000 36 H 8.618728 6.901070 4.882460 3.961572 5.184222 37 H 6.628427 9.736953 9.759679 5.032443 7.664685 38 H 4.579120 11.772932 11.295730 6.813330 8.525118 39 H 2.673591 14.052627 13.176776 8.982320 9.940489 40 H 2.673766 13.255367 11.196554 8.610416 8.216602 41 H 4.593569 10.783057 8.885534 6.287889 6.415539 42 H 11.050044 5.198643 2.576484 4.789560 6.248634 43 H 11.272349 4.796764 3.545948 4.768963 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633899 2.243084 0.000000 39 H 8.333147 4.693645 2.450829 0.000000 40 H 6.514099 6.336646 4.950902 4.297927 0.000000 41 H 4.097650 4.789923 4.289913 4.949499 2.475389 42 H 2.495333 7.476805 8.882138 10.717043 8.887275 43 H 3.194336 6.906355 8.550972 10.577598 9.394405 41 42 43 41 H 0.000000 42 H 6.536316 0.000000 43 H 7.010086 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201970 0.0637639 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3984982050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000021 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1926. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 3045 3002. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000963 0.000000189 -0.000000548 2 9 0.000000607 0.000001944 -0.000000502 3 9 0.000001418 -0.000000092 0.000000644 4 8 -0.000000499 -0.000000045 -0.000000079 5 1 -0.000000394 0.000000100 -0.000000283 6 7 0.000000840 -0.000000247 0.000000657 7 7 0.000000055 -0.000000196 0.000000062 8 7 0.000000476 -0.000000421 0.000000479 9 7 -0.000000248 -0.000000224 -0.000000029 10 7 -0.000000677 -0.000000469 0.000000184 11 6 0.000000394 0.000000147 -0.000000046 12 6 0.000000871 -0.000000332 0.000000441 13 6 0.000000282 -0.000000696 0.000000367 14 6 0.000000232 -0.000000044 0.000000121 15 6 0.000000217 0.000000109 0.000000194 16 6 0.000000447 0.000000834 -0.000000179 17 6 0.000000794 0.000001384 -0.000000151 18 6 0.000001269 0.000001294 0.000000099 19 6 0.000001465 0.000000748 0.000000391 20 6 0.000001162 0.000000326 0.000000474 21 6 0.000000060 -0.000000241 0.000000076 22 6 -0.000000382 -0.000000161 -0.000000141 23 6 -0.000001262 0.000000005 -0.000000516 24 6 -0.000000695 -0.000000130 -0.000000322 25 6 -0.000000746 -0.000000264 -0.000000259 26 6 -0.000001231 -0.000000128 -0.000000439 27 6 -0.000001158 -0.000000281 -0.000000535 28 6 -0.000000645 -0.000000337 -0.000000127 29 6 -0.000000210 -0.000000555 0.000000053 30 6 -0.000000218 -0.000000286 0.000000094 31 6 -0.000000627 -0.000000595 -0.000000414 32 1 0.000000191 0.000000287 -0.000000005 33 1 0.000001264 -0.000000686 0.000000844 34 1 -0.000000098 0.000001020 -0.000000408 35 1 0.000001523 0.000001568 0.000000054 36 1 0.000000390 -0.000000578 0.000000374 37 1 -0.000001558 0.000000175 -0.000000790 38 1 -0.000001556 0.000000049 -0.000000752 39 1 -0.000001525 -0.000000124 -0.000000662 40 1 0.000000178 -0.000000647 0.000000340 41 1 0.000000115 -0.000000512 0.000000265 42 1 0.000000617 -0.000000870 0.000000627 43 1 -0.000000173 -0.000001019 0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001944 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 0.000000278 RMS 0.000000041 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= 3.91D-11 DEPred=-2.54D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-2.64007557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178877D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 -0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10822 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03179 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 -0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05355 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00001 0.00001 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00001 -0.00001 0.09527 D25 -1.97483 -0.00000 0.00000 -0.00001 -0.00001 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85956 0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00001 0.00001 0.10046 D44 2.67369 -0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36163 0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85305 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30298 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00001 0.00001 -0.25772 D50 2.89831 -0.00000 0.00000 0.00001 0.00001 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80589 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03129 0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00001 -0.00001 -2.52024 D56 0.49110 -0.00000 0.00000 -0.00001 -0.00001 0.49109 D57 1.19206 -0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07979 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21469 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00001 -0.00001 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 -0.00000 2.92304 D67 -2.84882 0.00000 0.00000 -0.00000 -0.00000 -2.84883 D68 0.46908 0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69570 D73 2.76664 -0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09140 -0.00000 0.00000 -0.00002 -0.00002 -0.09142 D76 3.02311 -0.00000 0.00000 -0.00002 -0.00002 3.02309 D77 1.24752 -0.00000 0.00000 -0.00002 -0.00002 1.24750 D78 -1.92116 -0.00000 0.00000 -0.00002 -0.00002 -1.92118 D79 -2.68797 -0.00000 0.00000 -0.00002 -0.00002 -2.68798 D80 0.42654 -0.00000 0.00000 -0.00002 -0.00002 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13558 D83 3.14003 -0.00000 0.00000 -0.00001 -0.00001 3.14002 D84 -0.00092 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D86 0.00004 -0.00000 0.00000 -0.00004 -0.00004 -0.00000 D87 -0.00063 -0.00000 0.00000 -0.00004 -0.00004 -0.00068 D88 3.14095 -0.00000 0.00000 -0.00005 -0.00005 3.14090 D89 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.219995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732450 5.276439 7.318769 2 9 0 -1.124400 7.878681 3.771743 3 9 0 3.833926 9.718403 3.960071 4 8 0 3.139081 5.677524 4.877587 5 1 0 3.376420 5.429725 3.957983 6 7 0 5.319157 7.406068 0.969668 7 7 0 4.495502 6.001711 2.519274 8 7 0 4.997232 7.113004 3.110250 9 7 0 2.016837 7.547590 8.471756 10 7 0 -0.447672 9.373954 15.437953 11 6 0 4.708887 6.227697 1.237367 12 6 0 5.478513 7.936211 2.169399 13 6 0 4.933969 7.260252 4.555042 14 6 0 3.530277 6.987457 5.059168 15 6 0 2.380727 8.044583 4.920323 16 6 0 1.044455 7.520387 4.566178 17 6 0 0.090678 8.348017 4.105428 18 6 0 0.283300 9.778575 4.194109 19 6 0 1.558787 10.217514 4.182687 20 6 0 2.589533 9.395961 4.384067 21 6 0 3.039320 7.615323 6.291257 22 6 0 2.290197 6.928050 7.363105 23 6 0 1.089564 5.482292 8.895308 24 6 0 1.332991 6.743730 9.357241 25 6 0 0.942551 7.293530 10.668604 26 6 0 0.246908 6.522310 11.606536 27 6 0 -0.112777 7.051946 12.832770 28 6 0 0.221316 8.374062 13.142951 29 6 0 0.915988 9.154760 12.215141 30 6 0 1.270548 8.614372 10.991011 31 6 0 -0.148928 8.927355 14.412694 32 1 0 4.414259 5.518375 0.477283 33 1 0 5.925160 8.892212 2.399021 34 1 0 0.837596 6.466763 4.694183 35 1 0 -0.579356 10.398775 4.431464 36 1 0 3.646320 8.420492 6.691196 37 1 0 0.579843 4.667490 9.386912 38 1 0 -0.019818 5.496001 11.383258 39 1 0 -0.651468 6.446410 13.552199 40 1 0 1.174752 10.179379 12.455827 41 1 0 1.808577 9.212728 10.266899 42 1 0 5.278484 8.256965 4.810773 43 1 0 5.595317 6.522924 5.016548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952150 5.291979 0.000000 4 O 2.845847 4.923947 4.201588 0.000000 5 H 3.744465 5.127324 4.313012 0.981533 0.000000 6 N 7.596767 7.042330 4.061442 4.797128 4.075559 7 N 5.585305 6.055988 4.040715 2.739821 1.910340 8 N 5.634128 6.204693 2.977177 2.938845 2.485782 9 N 2.562885 5.662784 5.326307 4.204120 5.167975 10 N 9.352203 11.781098 12.255304 11.749455 12.726756 11 C 6.837216 6.570848 4.512616 4.002273 3.132727 12 C 6.900970 6.794798 3.014529 4.231890 3.728310 13 C 4.671554 6.140020 2.758005 2.414681 2.476543 14 C 3.356420 4.910984 2.959440 1.379104 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602747 2.807236 3.190428 17 C 4.738731 1.344633 3.988858 4.125594 4.397075 18 C 5.668577 2.402002 3.558839 5.043931 5.341876 19 C 5.854860 3.583086 2.339856 4.857131 5.126130 20 C 5.130061 4.058372 1.353608 3.791087 4.065928 21 C 2.869506 4.873795 3.238637 2.400725 3.214754 22 C 1.743808 5.045895 4.663669 2.908989 3.875528 23 C 1.714980 6.074146 7.059230 4.514501 5.441476 24 C 2.543202 6.206825 6.650774 4.946317 5.920659 25 C 3.989234 7.223668 7.697042 6.400944 7.377664 26 C 4.705738 8.068718 9.030511 7.372725 8.335943 27 C 6.079597 9.154730 10.070314 8.703364 9.673052 28 C 6.767562 9.480291 9.959091 9.170655 10.148273 29 C 6.299400 8.779666 8.773724 8.418610 9.386707 30 C 4.984026 7.641653 7.564649 7.034944 8.002510 31 C 8.197105 10.736904 11.213661 10.596728 11.574216 32 H 7.352317 6.863035 5.486970 4.584113 3.633213 33 H 7.406521 7.253131 2.737285 4.923388 4.573320 34 H 3.017629 2.587245 4.482196 2.439952 2.839554 35 H 6.318172 2.661425 4.490231 6.026277 6.368973 36 H 3.733874 5.619300 3.029655 3.327212 4.060541 37 H 2.444696 6.689269 8.096380 5.282412 6.154277 38 H 4.431560 8.051859 9.369297 7.234317 8.165387 39 H 6.775511 9.896080 11.083033 9.497807 10.454976 40 H 7.123146 9.273221 8.914122 9.030780 9.980977 41 H 4.918500 7.250455 6.643329 6.581230 7.521414 42 H 5.267631 6.497662 2.224015 3.351869 3.512604 43 H 4.666443 6.967225 3.798648 2.601367 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699049 14.237249 13.664960 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323454 14 C 4.483229 2.890401 2.442540 3.774918 11.368316 15 C 4.964851 3.796135 3.315163 3.604455 10.972128 16 C 5.587578 4.290212 4.232037 4.024899 11.129135 17 C 6.169056 5.236747 5.156541 4.838966 11.391597 18 C 6.433169 5.900205 5.522787 5.126472 11.274842 19 C 5.689297 5.400392 4.755104 5.072911 11.463790 20 C 4.802983 4.316377 3.554085 4.522573 11.463572 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570328 7.251753 1.377650 6.860313 25 C 10.641273 8.983531 8.579145 2.458612 5.385868 26 C 11.817432 10.044895 9.751993 3.743086 4.826393 27 C 13.052375 11.344930 10.983775 4.878459 3.505831 28 C 13.233058 11.694411 11.182787 5.072181 2.591208 29 C 12.202725 10.805762 10.184516 4.219928 3.506298 30 C 10.875595 9.433805 8.845828 2.835775 4.827477 31 C 14.592094 13.098991 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196466 33 H 2.149166 3.226977 2.128962 7.345823 14.520978 34 H 5.902432 4.280980 4.497671 4.102299 11.204118 35 H 7.465439 6.981750 6.606076 5.585109 11.054881 36 H 6.046762 4.896586 4.044461 2.566625 9.704412 37 H 10.040463 8.017293 8.055455 3.346257 7.734447 38 H 11.857313 9.960627 9.809595 4.102905 5.626911 39 H 13.960279 12.182549 11.890604 5.843231 3.488282 40 H 12.521948 11.278979 10.552431 4.848529 3.489132 41 H 10.100827 8.806583 8.111349 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123262 43 H 4.151318 2.778063 2.083235 5.078772 12.379490 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720760 4.144346 2.695857 1.567883 0.000000 16 C 5.116648 5.057502 3.898219 2.589665 1.478453 17 C 5.835185 5.739910 4.984260 3.819893 2.449582 18 C 6.398193 5.872307 5.301032 4.368241 2.816614 19 C 5.875090 4.962049 4.502877 3.884361 2.437483 20 C 4.942801 3.921968 3.175983 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024529 4.833311 4.740908 25 C 10.211245 9.655282 7.301243 6.185125 5.972868 26 C 11.292286 10.882479 8.499215 7.339270 7.181639 27 C 12.584959 12.072776 9.697103 8.585155 8.355220 28 C 12.903028 12.175742 9.859100 8.844176 8.507833 29 C 11.977701 11.100380 8.854967 7.920837 7.522787 30 C 10.613764 9.797332 7.528346 6.552861 6.197613 31 C 14.299502 13.511060 11.215541 10.236610 9.863242 32 H 1.080588 3.137168 4.464567 4.892167 5.500690 33 H 3.150937 1.079888 2.879963 4.054620 4.431529 34 H 5.195539 5.483788 4.174836 2.766743 2.218538 35 H 7.454238 6.919461 6.345262 5.377749 3.813568 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882037 38 H 11.217627 11.003703 8.618417 7.404170 7.350334 39 H 13.432659 13.014005 10.621124 9.482157 9.287499 40 H 12.408052 11.373863 9.223633 8.393296 7.924364 41 H 9.942568 8.981505 6.797466 5.919167 5.502526 42 H 4.148687 2.668286 1.085139 2.174760 2.907594 43 H 3.892959 3.180767 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742884 4.083299 3.661891 2.647708 22 C 3.118580 4.179312 4.711228 4.633637 3.880059 23 C 4.785106 5.670372 6.419454 6.697112 6.157761 24 C 4.862174 5.630153 6.080302 6.236519 5.774573 25 C 6.107491 6.701709 6.966287 7.141187 6.828482 26 C 7.155339 7.721673 8.096213 8.395778 8.118486 27 C 8.360333 8.825400 9.067406 9.361564 9.174828 28 C 8.658369 9.038505 9.058603 9.245187 9.130761 29 C 7.822680 8.191424 8.070093 8.127913 8.011533 30 C 6.521227 6.991015 6.966198 7.000459 6.782501 31 C 10.017864 10.326315 10.263083 10.451500 10.406350 32 H 5.664159 6.313768 7.002065 6.630660 5.798988 33 H 5.513597 6.103209 5.986532 4.899297 3.914151 34 H 1.081342 2.107994 3.394911 3.853554 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397049 4.403378 3.725547 2.718673 37 H 5.620887 6.455977 7.292211 7.671053 7.171175 38 H 7.190508 7.817482 8.373541 8.754022 8.426570 39 H 9.207506 9.664801 9.977524 10.338966 10.161624 40 H 8.326690 8.617323 8.319334 8.282136 8.232172 41 H 5.995509 6.454659 6.286926 6.171680 5.937271 42 H 4.304576 5.236328 5.258083 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535242 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447318 6.306967 5.211397 4.269122 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331662 7.342573 9.050859 9.478891 10.911780 33 H 5.010791 6.458562 8.787053 8.609345 9.786122 34 H 2.952529 3.073432 4.322282 4.697471 6.032268 35 H 4.929630 5.373527 6.847117 6.424929 7.131666 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759963 4.148527 6.475283 6.207026 7.351374 43 H 3.057997 4.073608 6.035687 6.087512 7.361236 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926230 13.247791 13.643859 12.776483 11.402044 33 H 11.074173 12.194523 12.175153 11.023473 9.775731 34 H 6.937767 8.214757 8.683275 7.987257 6.667062 35 H 8.197033 9.055435 8.979452 8.023046 7.045133 36 H 6.270539 7.329574 7.304653 6.205468 4.916329 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631812 9.740134 9.747505 8.640722 7.374730 43 H 8.487250 9.693066 9.916907 8.980113 7.666290 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073589 5.610188 6.085548 0.000000 35 H 10.098282 8.024341 6.979204 4.187780 0.000000 36 H 8.618720 6.901068 4.882459 3.961572 5.184238 37 H 6.628426 9.736953 9.759678 5.032447 7.664714 38 H 4.579120 11.772928 11.295731 6.813315 8.525123 39 H 2.673591 14.052625 13.176774 8.982325 9.940533 40 H 2.673766 13.255372 11.196540 8.610476 8.216777 41 H 4.593569 10.783061 8.885522 6.287948 6.415702 42 H 11.050028 5.198644 2.576485 4.789562 6.248641 43 H 11.272320 4.796764 3.545951 4.768961 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633902 2.243083 0.000000 39 H 8.333147 4.693644 2.450829 0.000000 40 H 6.514084 6.336645 4.950902 4.297927 0.000000 41 H 4.097632 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476805 8.882145 10.717042 8.887246 43 H 3.194340 6.906352 8.550984 10.577596 9.394356 41 42 43 41 H 0.000000 42 H 6.536287 0.000000 43 H 7.010038 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201959 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976583315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000012 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2835 2049. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3269 2668. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001054 0.000000031 -0.000000471 2 9 0.000000566 0.000001866 -0.000000467 3 9 0.000001255 -0.000000126 0.000000721 4 8 -0.000000385 -0.000000017 -0.000000353 5 1 -0.000000417 0.000000034 -0.000000133 6 7 0.000000906 -0.000000044 0.000000293 7 7 0.000000044 -0.000000073 0.000000064 8 7 0.000000399 -0.000000406 0.000000233 9 7 -0.000000237 -0.000000271 -0.000000051 10 7 -0.000000585 -0.000000688 -0.000000407 11 6 0.000000354 -0.000000032 0.000000370 12 6 0.000000900 -0.000000549 0.000000710 13 6 0.000000135 -0.000000673 0.000000420 14 6 -0.000000128 -0.000000203 0.000000128 15 6 0.000000749 0.000000378 0.000000002 16 6 0.000000236 0.000001018 -0.000000192 17 6 0.000000833 0.000001329 -0.000000186 18 6 0.000001383 0.000001283 0.000000104 19 6 0.000001540 0.000000762 0.000000428 20 6 0.000001074 0.000000268 0.000000343 21 6 0.000000162 -0.000000230 0.000000240 22 6 -0.000000264 -0.000000122 -0.000000088 23 6 -0.000001074 0.000000106 -0.000000644 24 6 -0.000000785 -0.000000109 -0.000000247 25 6 -0.000000697 -0.000000156 -0.000000242 26 6 -0.000001133 -0.000000103 -0.000000596 27 6 -0.000001158 -0.000000072 -0.000000357 28 6 -0.000000724 -0.000000460 -0.000000162 29 6 -0.000000240 -0.000000450 0.000000183 30 6 -0.000000273 -0.000000573 -0.000000004 31 6 -0.000000693 -0.000000374 0.000000198 32 1 0.000000198 0.000000337 -0.000000052 33 1 0.000001230 -0.000000643 0.000000865 34 1 -0.000000100 0.000000892 -0.000000453 35 1 0.000001534 0.000001590 0.000000130 36 1 0.000000328 -0.000000535 0.000000406 37 1 -0.000001600 0.000000155 -0.000000818 38 1 -0.000001561 0.000000004 -0.000000743 39 1 -0.000001508 -0.000000124 -0.000000675 40 1 0.000000134 -0.000000664 0.000000318 41 1 0.000000118 -0.000000464 0.000000221 42 1 0.000000600 -0.000000841 0.000000619 43 1 -0.000000064 -0.000001050 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001866 RMS 0.000000655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000044 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= -1.59D-11 DEPred=-1.22D-11 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.81723748D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 -0.00000 0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12707 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03179 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05355 A42 2.11365 -0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93382 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00001 -0.00001 3.13998 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12651 0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 0.00000 -0.00001 -0.00001 -2.85305 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00001 0.30298 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 0.00000 -0.00001 -0.00001 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00001 -0.00001 -0.80589 D53 0.03127 -0.00000 0.00000 0.00001 0.00001 0.03128 D54 3.04261 0.00000 0.00000 0.00001 0.00001 3.04262 D55 -2.52024 -0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49110 D57 1.19204 -0.00000 0.00000 0.00001 0.00001 1.19205 D58 -2.07981 0.00000 0.00000 0.00001 0.00001 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21469 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31341 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92304 -0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84883 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69570 -0.00000 0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00000 0.00000 -0.09142 D76 3.02309 0.00000 0.00000 0.00000 0.00000 3.02310 D77 1.24750 0.00000 0.00000 0.00000 0.00000 1.24750 D78 -1.92118 0.00000 0.00000 0.00000 0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 -0.00000 -0.00000 -2.68798 D80 0.42653 0.00000 0.00000 0.00000 0.00000 0.42653 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00001 -0.00001 -3.13558 D83 3.14002 0.00000 0.00000 0.00001 0.00001 3.14003 D84 -0.00092 0.00000 0.00000 0.00001 0.00001 -0.00091 D85 -3.14159 0.00000 0.00000 0.00009 0.00009 -3.14149 D86 -0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 D87 -0.00068 0.00000 0.00000 0.00010 0.00010 -0.00058 D88 3.14090 0.00000 0.00000 0.00010 0.00010 3.14100 D89 -3.14149 0.00000 0.00000 0.00001 0.00001 -3.14148 D90 0.00029 0.00000 0.00000 0.00001 0.00001 0.00030 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D93 -3.14145 -0.00000 0.00000 -0.00001 -0.00001 -3.14146 D94 0.00009 0.00000 0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14118 0.00000 0.00000 -0.00001 -0.00001 3.14117 D100 -0.00028 -0.00000 0.00000 -0.00001 -0.00001 -0.00029 D101 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14156 D104 0.00019 -0.00000 0.00000 -0.00000 -0.00000 0.00018 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14158 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000315 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.599442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732433 5.276437 7.318759 2 9 0 -1.124397 7.878740 3.771768 3 9 0 3.833953 9.718396 3.960077 4 8 0 3.139064 5.677519 4.877577 5 1 0 3.376402 5.429720 3.957972 6 7 0 5.319155 7.406057 0.969664 7 7 0 4.495491 6.001700 2.519265 8 7 0 4.997230 7.112987 3.110246 9 7 0 2.016845 7.547580 8.471756 10 7 0 -0.447702 9.373964 15.437934 11 6 0 4.708876 6.227689 1.237359 12 6 0 5.478516 7.936193 2.169397 13 6 0 4.933970 7.260228 4.555038 14 6 0 3.530276 6.987446 5.059165 15 6 0 2.380740 8.044586 4.920327 16 6 0 1.044459 7.520411 4.566183 17 6 0 0.090689 8.348058 4.105450 18 6 0 0.283331 9.778613 4.194147 19 6 0 1.558822 10.217535 4.182719 20 6 0 2.589560 9.395967 4.384081 21 6 0 3.039329 7.615311 6.291259 22 6 0 2.290199 6.928042 7.363103 23 6 0 1.089549 5.482290 8.895299 24 6 0 1.332989 6.743724 9.357238 25 6 0 0.942550 7.293525 10.668600 26 6 0 0.246993 6.522275 11.606572 27 6 0 -0.112699 7.051915 12.832802 28 6 0 0.221303 8.374064 13.142941 29 6 0 0.915892 9.154790 12.215094 30 6 0 1.270458 8.614399 10.990967 31 6 0 -0.148949 8.927361 14.412680 32 1 0 4.414242 5.518373 0.477272 33 1 0 5.925170 8.892191 2.399023 34 1 0 0.837589 6.466787 4.694176 35 1 0 -0.579315 10.398821 4.431518 36 1 0 3.646338 8.420472 6.691201 37 1 0 0.579810 4.667495 9.386895 38 1 0 -0.019655 5.495938 11.383330 39 1 0 -0.651323 6.446355 13.552262 40 1 0 1.174585 10.179435 12.455746 41 1 0 1.808423 9.212778 10.266826 42 1 0 5.278496 8.256937 4.810773 43 1 0 5.595312 6.522892 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845848 4.923951 4.201590 0.000000 5 H 3.744466 5.127335 4.313014 0.981533 0.000000 6 N 7.596767 7.042343 4.061441 4.797127 4.075559 7 N 5.585306 6.056004 4.040717 2.739822 1.910340 8 N 5.634128 6.204701 2.977177 2.938845 2.485781 9 N 2.562885 5.662769 5.326309 4.204120 5.167976 10 N 9.352204 11.781046 12.255301 11.749457 12.726758 11 C 6.837216 6.570866 4.512617 4.002273 3.132727 12 C 6.900969 6.794804 3.014526 4.231889 3.728310 13 C 4.671554 6.140023 2.758007 2.414681 2.476543 14 C 3.356421 4.910985 2.959442 1.379105 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958884 16 C 3.617375 2.337399 3.602746 2.807238 3.190433 17 C 4.738727 1.344633 3.988857 4.125597 4.397085 18 C 5.668570 2.402003 3.558839 5.043933 5.341885 19 C 5.854856 3.583086 2.339856 4.857132 5.126136 20 C 5.130062 4.058372 1.353607 3.791088 4.065932 21 C 2.869507 4.873792 3.238641 2.400725 3.214755 22 C 1.743808 5.045887 4.663672 2.908989 3.875529 23 C 1.714979 6.074134 7.059232 4.514501 5.441476 24 C 2.543203 6.206809 6.650777 4.946318 5.920660 25 C 3.989234 7.223644 7.697044 6.400945 7.377664 26 C 4.705739 8.068758 9.030523 7.372724 8.335943 27 C 6.079597 9.154753 10.070324 8.703363 9.673053 28 C 6.767563 9.480250 9.959090 9.170656 10.148275 29 C 6.299401 8.779568 8.773712 8.418614 9.386709 30 C 4.984027 7.641555 7.564637 7.034948 8.002512 31 C 8.197106 10.736857 11.213659 10.596730 11.574217 32 H 7.352318 6.863058 5.486972 4.584113 3.633214 33 H 7.406519 7.253132 2.737279 4.923386 4.573319 34 H 3.017634 2.587245 4.482194 2.439953 2.839556 35 H 6.318161 2.661427 4.490231 6.026277 6.368980 36 H 3.733874 5.619295 3.029660 3.327213 4.060542 37 H 2.444696 6.689250 8.096382 5.282413 6.154277 38 H 4.431561 8.051961 9.369318 7.234314 8.165386 39 H 6.775511 9.896140 11.083048 9.497805 10.454976 40 H 7.123146 9.273078 8.914100 9.030785 9.980979 41 H 4.918501 7.250301 6.643305 6.581235 7.521417 42 H 5.267631 6.497661 2.224016 3.351869 3.512603 43 H 4.666445 6.967229 3.798650 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149583 0.000000 10 N 15.699049 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200967 14.602785 13 C 3.608953 2.433214 1.453653 4.892123 12.323461 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964850 3.796136 3.315161 3.604454 10.972119 16 C 5.587580 4.290219 4.232038 4.024894 11.129114 17 C 6.169066 5.236760 5.156547 4.838953 11.391556 18 C 6.433183 5.900220 5.522794 5.126453 11.274791 19 C 5.689308 5.400404 4.755109 5.072897 11.463753 20 C 4.802986 4.316382 3.554086 4.522569 11.463556 21 C 5.793165 4.353399 3.768892 2.409280 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641273 8.983533 8.579146 2.458612 5.385868 26 C 11.817432 10.044893 9.751987 3.743086 4.826393 27 C 13.052375 11.344929 10.983770 4.878459 3.505831 28 C 13.233058 11.694413 11.182790 5.072181 2.591208 29 C 12.202724 10.805767 10.184525 4.219928 3.506298 30 C 10.875594 9.433810 8.845837 2.835775 4.827476 31 C 14.592094 13.098993 12.550703 6.472174 1.157521 32 H 2.150504 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345821 14.520978 34 H 5.902428 4.280980 4.497669 4.102301 11.204106 35 H 7.465456 6.981765 6.606083 5.585083 11.054811 36 H 6.046763 4.896587 4.044462 2.566625 9.704414 37 H 10.040463 8.017294 8.055456 3.346257 7.734449 38 H 11.857314 9.960622 9.809583 4.102905 5.626911 39 H 13.960280 12.182546 11.890595 5.843231 3.488283 40 H 12.521947 11.278987 10.552445 4.848529 3.489132 41 H 10.100826 8.806591 8.111366 2.457356 5.644151 42 H 3.934433 3.309108 2.068701 4.954226 12.123269 43 H 4.151318 2.778061 2.083235 5.078774 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144343 2.695855 1.567882 0.000000 16 C 5.116654 5.057501 3.898219 2.589665 1.478453 17 C 5.835200 5.739914 4.984262 3.819894 2.449582 18 C 6.398211 5.872314 5.301033 4.368240 2.816614 19 C 5.875104 4.962054 4.502877 3.884361 2.437482 20 C 4.942807 3.921968 3.175982 2.672388 1.468807 21 C 5.500435 4.800244 2.594264 1.467412 1.580339 22 C 6.623084 6.177080 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382865 6.024530 4.833312 4.740908 25 C 10.211245 9.655282 7.301245 6.185125 5.972866 26 C 11.292287 10.882475 8.499203 7.339269 7.181656 27 C 12.584961 12.072773 9.697094 8.585154 8.355232 28 C 12.903028 12.175742 9.859105 8.844177 8.507827 29 C 11.977700 11.100385 8.854985 7.920840 7.522763 30 C 10.613763 9.797337 7.528365 6.552864 6.197587 31 C 14.299503 13.511060 11.215547 10.236611 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054618 4.431522 34 H 5.195539 5.483783 4.174835 2.766743 2.218538 35 H 7.454258 6.919469 6.345261 5.377747 3.813566 36 H 5.973414 4.902868 2.750882 2.174989 2.208851 37 H 9.268136 9.315256 7.001987 5.728584 5.882035 38 H 11.217629 11.003695 8.618393 7.404166 7.350369 39 H 13.432661 13.013999 10.621107 9.482154 9.287522 40 H 12.408050 11.373871 9.223661 8.393300 7.924326 41 H 9.942568 8.981514 6.797500 5.919173 5.502479 42 H 4.148686 2.668286 1.085139 2.174759 2.907590 43 H 3.892957 3.180767 1.092713 2.117074 3.557848 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446190 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742881 4.083293 3.661886 2.647707 22 C 3.118578 4.179305 4.711217 4.633629 3.880058 23 C 4.785104 5.670362 6.419440 6.697102 6.157759 24 C 4.862170 5.630139 6.080283 6.236506 5.774570 25 C 6.107484 6.701690 6.966260 7.141168 6.828476 26 C 7.155368 7.721705 8.096240 8.395799 8.118503 27 C 8.360352 8.825419 9.067419 9.361574 9.174839 28 C 8.658354 9.038472 9.058561 9.245158 9.130749 29 C 7.822631 8.191342 8.069999 8.127843 8.011498 30 C 6.521176 6.990932 6.966102 7.000389 6.782465 31 C 10.017846 10.326277 10.263036 10.451466 10.406336 32 H 5.664167 6.313787 7.002088 6.630677 5.798996 33 H 5.513593 6.103208 5.986532 4.899296 3.914146 34 H 1.081343 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181939 1.088651 2.160185 3.324115 36 H 3.477870 4.397043 4.403368 3.725539 2.718672 37 H 5.620880 6.455962 7.292192 7.671040 7.171171 38 H 7.190572 7.817564 8.373617 8.754078 8.426608 39 H 9.207545 9.664849 9.977567 10.338998 10.161648 40 H 8.326617 8.617204 8.319196 8.282033 8.232118 41 H 5.995421 6.454525 6.286773 6.171564 5.937207 42 H 4.304574 5.236327 5.258080 4.251396 2.951242 43 H 4.680612 5.870451 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864273 3.588321 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306968 5.211398 4.269123 2.794661 29 C 6.478488 5.512616 4.953629 3.762254 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621471 5.702798 4.228348 32 H 6.331665 7.342574 9.050860 9.478892 10.911782 33 H 5.010788 6.458560 8.787051 8.609343 9.786120 34 H 2.952531 3.073435 4.322285 4.697473 6.032268 35 H 4.929620 5.373510 6.847096 6.424902 7.131629 36 H 1.084757 2.125538 4.475280 3.907789 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724118 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402382 41 H 4.457820 3.726088 4.039109 2.673877 2.143523 42 H 2.759962 4.148527 6.475284 6.207027 7.351376 43 H 3.057996 4.073609 6.035689 6.087514 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247795 13.643859 12.776480 11.402041 33 H 11.074166 12.194516 12.175153 11.023478 9.775736 34 H 6.937801 8.214782 8.683268 7.987220 6.667022 35 H 8.197060 9.055445 8.979395 8.022923 7.045012 36 H 6.270531 7.329568 7.304654 6.205477 4.916340 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631799 9.740124 9.747510 8.640742 7.374751 43 H 8.487228 9.693051 9.916917 8.980148 7.666326 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073579 5.610189 6.085540 0.000000 35 H 10.098218 8.024366 6.979205 4.187780 0.000000 36 H 8.618722 6.901070 4.882457 3.961574 5.184224 37 H 6.628427 9.736953 9.759677 5.032446 7.664687 38 H 4.579120 11.772937 11.295719 6.813383 8.525208 39 H 2.673591 14.052632 13.176764 8.982369 9.940581 40 H 2.673766 13.255366 11.196550 8.610417 8.216601 41 H 4.593569 10.783055 8.885533 6.287878 6.415513 42 H 11.050034 5.198643 2.576484 4.789560 6.248636 43 H 11.272332 4.796762 3.545952 4.768962 7.313761 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633889 2.243084 0.000000 39 H 8.333138 4.693645 2.450829 0.000000 40 H 6.514100 6.336646 4.950902 4.297927 0.000000 41 H 4.097654 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476807 8.882119 10.717023 8.887277 43 H 3.194339 6.906358 8.550937 10.577565 9.394410 41 42 43 41 H 0.000000 42 H 6.536325 0.000000 43 H 7.010102 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3981041359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000065 0.000049 -0.000031 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3425 1148. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2609 604. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000946 0.000000133 -0.000000512 2 9 0.000000667 0.000001976 -0.000000471 3 9 0.000001426 -0.000000102 0.000000595 4 8 -0.000000482 0.000000018 -0.000000094 5 1 -0.000000384 0.000000094 -0.000000290 6 7 0.000000859 -0.000000226 0.000000606 7 7 0.000000086 -0.000000117 0.000000087 8 7 0.000000409 -0.000000441 0.000000490 9 7 -0.000000347 -0.000000201 -0.000000054 10 7 -0.000000707 -0.000000437 0.000000243 11 6 0.000000351 0.000000111 -0.000000031 12 6 0.000000903 -0.000000371 0.000000495 13 6 0.000000366 -0.000000655 0.000000336 14 6 0.000000132 -0.000000269 0.000000101 15 6 0.000000342 0.000000271 0.000000246 16 6 0.000000428 0.000000798 -0.000000209 17 6 0.000000686 0.000001396 -0.000000194 18 6 0.000001282 0.000001258 0.000000122 19 6 0.000001402 0.000000814 0.000000346 20 6 0.000001165 0.000000281 0.000000529 21 6 0.000000098 -0.000000215 0.000000021 22 6 -0.000000387 -0.000000132 -0.000000097 23 6 -0.000001222 0.000000017 -0.000000505 24 6 -0.000000685 -0.000000169 -0.000000322 25 6 -0.000000738 -0.000000283 -0.000000266 26 6 -0.000001217 -0.000000139 -0.000000416 27 6 -0.000001161 -0.000000291 -0.000000557 28 6 -0.000000651 -0.000000326 -0.000000138 29 6 -0.000000208 -0.000000562 0.000000043 30 6 -0.000000214 -0.000000255 0.000000110 31 6 -0.000000606 -0.000000626 -0.000000477 32 1 0.000000188 0.000000287 -0.000000020 33 1 0.000001262 -0.000000679 0.000000839 34 1 -0.000000098 0.000001005 -0.000000394 35 1 0.000001534 0.000001552 0.000000067 36 1 0.000000415 -0.000000599 0.000000400 37 1 -0.000001563 0.000000186 -0.000000802 38 1 -0.000001576 0.000000070 -0.000000754 39 1 -0.000001549 -0.000000119 -0.000000671 40 1 0.000000190 -0.000000649 0.000000344 41 1 0.000000129 -0.000000524 0.000000281 42 1 0.000000605 -0.000000882 0.000000626 43 1 -0.000000185 -0.000001000 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001976 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 0.000000350 RMS 0.000000042 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 4.73D-11 DEPred=-1.60D-11 R=-2.96D+00 Trust test=-2.96D+00 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-2.05199356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39442 0.60558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 0.00000 0.00000 -0.00000 0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 -0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 -0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 -0.00000 0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 -0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 -0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 -0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 0.00000 2.04793 R43 2.64081 -0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 -0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 -0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 -0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 -0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 -0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 -0.00000 0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 -0.00000 0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12706 0.00000 0.00000 -0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 -0.00000 0.00000 2.10823 A26 2.03179 0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05355 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 -0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 -0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 -0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 -0.00000 0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 -0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 0.00000 -0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 -0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 -0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13998 0.00000 0.00001 -0.00000 0.00001 3.13999 D5 -0.81322 -0.00000 -0.00000 0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 -0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 0.00000 -0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 -0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 -0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 -0.00000 0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 -0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85305 0.00000 0.00001 -0.00000 0.00000 -2.85304 D48 0.30298 0.00000 0.00001 -0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00001 -0.00000 0.00000 2.32127 D52 -0.80589 0.00000 0.00001 -0.00000 0.00001 -0.80588 D53 0.03128 0.00000 -0.00001 0.00000 -0.00000 0.03128 D54 3.04262 -0.00000 -0.00001 0.00000 -0.00000 3.04262 D55 -2.52024 0.00000 -0.00000 0.00000 -0.00000 -2.52024 D56 0.49110 -0.00000 -0.00000 0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00001 0.00000 -0.00000 1.19205 D58 -2.07980 -0.00000 -0.00001 0.00000 -0.00000 -2.07980 D59 -0.21469 -0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 -0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 -0.00000 0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 0.00000 -0.24019 D75 -0.09142 -0.00000 -0.00000 0.00001 0.00000 -0.09141 D76 3.02310 -0.00000 -0.00000 0.00001 0.00000 3.02310 D77 1.24750 -0.00000 -0.00000 0.00000 0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 0.00000 0.00000 -1.92117 D79 -2.68798 -0.00000 0.00000 0.00000 0.00000 -2.68798 D80 0.42653 -0.00000 -0.00000 0.00000 0.00000 0.42653 D81 0.00536 0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00001 0.00000 -0.00001 3.14002 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00092 D85 -3.14149 -0.00000 -0.00006 -0.00000 -0.00006 -3.14155 D86 0.00009 -0.00000 -0.00006 -0.00000 -0.00006 0.00003 D87 -0.00058 -0.00000 -0.00006 -0.00000 -0.00006 -0.00064 D88 3.14100 -0.00000 -0.00006 0.00000 -0.00006 3.14094 D89 -3.14148 0.00000 -0.00000 0.00000 -0.00000 -3.14148 D90 0.00030 -0.00000 -0.00001 0.00000 -0.00001 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14128 -0.00000 -0.00001 -0.00000 -0.00001 -3.14129 D93 -3.14146 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00001 3.14117 D100 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14156 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00018 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.066410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732452 5.276435 7.318768 2 9 0 -1.124400 7.878709 3.771766 3 9 0 3.833938 9.718399 3.960072 4 8 0 3.139075 5.677521 4.877582 5 1 0 3.376412 5.429723 3.957976 6 7 0 5.319153 7.406064 0.969663 7 7 0 4.495495 6.001707 2.519267 8 7 0 4.997230 7.112996 3.110245 9 7 0 2.016843 7.547584 8.471756 10 7 0 -0.447696 9.373962 15.437938 11 6 0 4.708878 6.227695 1.237360 12 6 0 5.478513 7.936203 2.169395 13 6 0 4.933970 7.260241 4.555037 14 6 0 3.530278 6.987451 5.059166 15 6 0 2.380735 8.044584 4.920327 16 6 0 1.044458 7.520398 4.566185 17 6 0 0.090683 8.348036 4.105447 18 6 0 0.283314 9.778593 4.194135 19 6 0 1.558803 10.217523 4.182707 20 6 0 2.589546 9.395964 4.384075 21 6 0 3.039328 7.615316 6.291258 22 6 0 2.290203 6.928044 7.363105 23 6 0 1.089565 5.482288 8.895307 24 6 0 1.332994 6.743726 9.357240 25 6 0 0.942552 7.293527 10.668601 26 6 0 0.246943 6.522296 11.606549 27 6 0 -0.112749 7.051935 12.832780 28 6 0 0.221305 8.374065 13.142943 29 6 0 0.915944 9.154774 12.215118 30 6 0 1.270510 8.614384 10.990991 31 6 0 -0.148945 8.927360 14.412683 32 1 0 4.414246 5.518375 0.477275 33 1 0 5.925164 8.892203 2.399018 34 1 0 0.837594 6.466773 4.694185 35 1 0 -0.579336 10.398797 4.431502 36 1 0 3.646333 8.420481 6.691198 37 1 0 0.579838 4.667489 9.386908 38 1 0 -0.019751 5.495975 11.383287 39 1 0 -0.651413 6.446389 13.552221 40 1 0 1.174678 10.179404 12.455789 41 1 0 1.808514 9.212748 10.266867 42 1 0 5.278490 8.256952 4.810770 43 1 0 5.595317 6.522909 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127331 4.313013 0.981533 0.000000 6 N 7.596768 7.042340 4.061441 4.797127 4.075559 7 N 5.585305 6.055998 4.040715 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662770 5.326308 4.204121 5.167976 10 N 9.352203 11.781056 12.255302 11.749457 12.726757 11 C 6.837216 6.570860 4.512616 4.002273 3.132727 12 C 6.900970 6.794804 3.014527 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617377 2.337399 3.602746 2.807238 3.190431 17 C 4.738732 1.344633 3.988858 4.125596 4.397081 18 C 5.668576 2.402002 3.558839 5.043932 5.341881 19 C 5.854860 3.583086 2.339856 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045889 4.663671 2.908990 3.875529 23 C 1.714979 6.074137 7.059232 4.514501 5.441476 24 C 2.543202 6.206810 6.650776 4.946318 5.920660 25 C 3.989234 7.223646 7.697043 6.400945 7.377664 26 C 4.705739 8.068721 9.030516 7.372725 8.335944 27 C 6.079597 9.154724 10.070318 8.703364 9.673053 28 C 6.767562 9.480257 9.959090 9.170656 10.148274 29 C 6.299400 8.779610 8.773719 8.418613 9.386709 30 C 4.984026 7.641598 7.564644 7.034946 8.002511 31 C 8.197106 10.736866 11.213660 10.596730 11.574217 32 H 7.352318 6.863050 5.486969 4.584113 3.633214 33 H 7.406520 7.253134 2.737282 4.923388 4.573320 34 H 3.017634 2.587245 4.482195 2.439953 2.839556 35 H 6.318169 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029660 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282412 6.154277 38 H 4.431560 8.051889 9.369306 7.234317 8.165387 39 H 6.775511 9.896088 11.083039 9.497807 10.454976 40 H 7.123146 9.273145 8.914112 9.030783 9.980979 41 H 4.918500 7.250378 6.643319 6.581233 7.521416 42 H 5.267630 6.497661 2.224016 3.351869 3.512603 43 H 4.666442 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323460 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796135 3.315162 3.604452 10.972120 16 C 5.587581 4.290216 4.232038 4.024892 11.129117 17 C 6.169064 5.236754 5.156545 4.838954 11.391564 18 C 6.433179 5.900213 5.522791 5.126457 11.274804 19 C 5.689305 5.400398 4.755107 5.072900 11.463763 20 C 4.802985 4.316379 3.554085 4.522569 11.463560 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044894 9.751991 3.743086 4.826393 27 C 13.052376 11.344930 10.983774 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805764 10.184521 4.219928 3.506298 30 C 10.875595 9.433807 8.845833 2.835775 4.827476 31 C 14.592094 13.098993 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902432 4.280981 4.497671 4.102295 11.204104 35 H 7.465451 6.981758 6.606080 5.585089 11.054830 36 H 6.046763 4.896586 4.044461 2.566626 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960625 9.809591 4.102905 5.626910 39 H 13.960280 12.182549 11.890602 5.843231 3.488282 40 H 12.521948 11.278983 10.552438 4.848529 3.489132 41 H 10.100827 8.806586 8.111357 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123268 43 H 4.151318 2.778063 2.083235 5.078775 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116653 5.057504 3.898219 2.589665 1.478453 17 C 5.835195 5.739914 4.984262 3.819894 2.449582 18 C 6.398204 5.872313 5.301032 4.368240 2.816614 19 C 5.875098 4.962053 4.502877 3.884361 2.437482 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740906 25 C 10.211245 9.655283 7.301246 6.185125 5.972865 26 C 11.292287 10.882479 8.499212 7.339270 7.181643 27 C 12.584960 12.072776 9.697102 8.585155 8.355222 28 C 12.903028 12.175743 9.859104 8.844177 8.507827 29 C 11.977701 11.100383 8.854977 7.920839 7.522773 30 C 10.613764 9.797335 7.528356 6.552863 6.197599 31 C 14.299502 13.511061 11.215546 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431526 34 H 5.195540 5.483787 4.174836 2.766743 2.218538 35 H 7.454250 6.919467 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001985 5.728584 5.882036 38 H 11.217628 11.003700 8.618409 7.404169 7.350347 39 H 13.432660 13.014003 10.621119 9.482156 9.287505 40 H 12.408051 11.373867 9.223647 8.393298 7.924344 41 H 9.942568 8.981510 6.797482 5.919170 5.502503 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118578 4.179307 4.711221 4.633633 3.880058 23 C 4.785104 5.670365 6.419446 6.697106 6.157760 24 C 4.862168 5.630141 6.080287 6.236510 5.774570 25 C 6.107482 6.701691 6.966265 7.141172 6.828477 26 C 7.155345 7.721676 8.096213 8.395779 8.118490 27 C 8.360333 8.825396 9.067398 9.361560 9.174829 28 C 8.658355 9.038478 9.058571 9.245165 9.130751 29 C 7.822651 8.191377 8.070039 8.127874 8.011514 30 C 6.521199 6.990969 6.966146 7.000421 6.782482 31 C 10.017847 10.326284 10.263048 10.451475 10.406339 32 H 5.664164 6.313780 7.002078 6.630669 5.798992 33 H 5.513597 6.103211 5.986535 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190529 7.817507 8.373563 8.754039 8.426583 39 H 9.207514 9.664808 9.977528 10.338971 10.161629 40 H 8.326651 8.617260 8.319261 8.282083 8.232144 41 H 5.995465 6.454593 6.286850 6.171623 5.937240 42 H 4.304575 5.236327 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010790 6.458562 8.787052 8.609345 9.786122 34 H 2.952530 3.073432 4.322283 4.697468 6.032262 35 H 4.929624 5.373516 6.847105 6.424908 7.131637 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351377 43 H 3.057996 4.073608 6.035688 6.087515 7.361242 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776481 11.402043 33 H 11.074171 12.194521 12.175155 11.023476 9.775734 34 H 6.937776 8.214761 8.683265 7.987235 6.667039 35 H 8.197030 9.055422 8.979409 8.022976 7.045066 36 H 6.270537 7.329573 7.304655 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631809 9.740132 9.747510 8.640733 7.374741 43 H 8.487245 9.693064 9.916916 8.980132 7.666309 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073577 5.610190 6.085546 0.000000 35 H 10.098234 8.024356 6.979207 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184230 37 H 6.628427 9.736953 9.759678 5.032446 7.664700 38 H 4.579120 11.772932 11.295727 6.813338 8.525146 39 H 2.673591 14.052628 13.176771 8.982337 9.940536 40 H 2.673766 13.255369 11.196546 8.610445 8.216684 41 H 4.593569 10.783059 8.885527 6.287913 6.415608 42 H 11.050033 5.198643 2.576485 4.789561 6.248638 43 H 11.272331 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633898 2.243084 0.000000 39 H 8.333145 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476805 8.882136 10.717037 8.887262 43 H 3.194339 6.906355 8.550968 10.577588 9.394384 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010068 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979914124 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000043 -0.000032 0.000021 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2097 1818. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000997 0.000000098 -0.000000520 2 9 0.000000636 0.000001928 -0.000000468 3 9 0.000001281 -0.000000135 0.000000686 4 8 -0.000000447 0.000000002 -0.000000188 5 1 -0.000000401 0.000000077 -0.000000218 6 7 0.000000876 -0.000000155 0.000000484 7 7 0.000000070 -0.000000100 0.000000071 8 7 0.000000418 -0.000000434 0.000000364 9 7 -0.000000257 -0.000000233 -0.000000010 10 7 -0.000000642 -0.000000561 -0.000000072 11 6 0.000000348 0.000000039 0.000000131 12 6 0.000000897 -0.000000420 0.000000605 13 6 0.000000246 -0.000000672 0.000000380 14 6 0.000000075 -0.000000210 0.000000076 15 6 0.000000511 0.000000315 0.000000130 16 6 0.000000346 0.000000872 -0.000000192 17 6 0.000000714 0.000001378 -0.000000200 18 6 0.000001326 0.000001278 0.000000109 19 6 0.000001538 0.000000697 0.000000419 20 6 0.000001160 0.000000369 0.000000385 21 6 0.000000109 -0.000000245 0.000000130 22 6 -0.000000373 -0.000000144 -0.000000092 23 6 -0.000001186 0.000000052 -0.000000567 24 6 -0.000000723 -0.000000122 -0.000000298 25 6 -0.000000716 -0.000000223 -0.000000253 26 6 -0.000001189 -0.000000116 -0.000000510 27 6 -0.000001168 -0.000000226 -0.000000477 28 6 -0.000000675 -0.000000398 -0.000000168 29 6 -0.000000209 -0.000000504 0.000000077 30 6 -0.000000229 -0.000000405 0.000000049 31 6 -0.000000672 -0.000000477 -0.000000096 32 1 0.000000193 0.000000307 -0.000000033 33 1 0.000001249 -0.000000668 0.000000844 34 1 -0.000000100 0.000000944 -0.000000420 35 1 0.000001517 0.000001581 0.000000095 36 1 0.000000382 -0.000000550 0.000000400 37 1 -0.000001573 0.000000173 -0.000000808 38 1 -0.000001549 0.000000030 -0.000000740 39 1 -0.000001514 -0.000000129 -0.000000658 40 1 0.000000151 -0.000000640 0.000000331 41 1 0.000000105 -0.000000492 0.000000251 42 1 0.000000608 -0.000000859 0.000000626 43 1 -0.000000135 -0.000001023 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001928 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000011 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.23D-11 DEPred=-2.07D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.30730730D-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: 0.72973 0.27027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 -0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 -0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 -0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 -0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 -0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 0.00000 -0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 -0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 -0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 -0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 -0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 -0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 -0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 -0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 -0.00000 0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 -0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 -0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 -0.00000 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 0.00000 -0.81322 D6 1.73369 0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 -0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 0.00000 -3.12955 D19 0.01006 0.00000 -0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 -0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 -0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 -0.00000 -2.56371 D41 2.45041 -0.00000 0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 -0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 -0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00000 -0.00000 3.04262 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 -0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 -0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 -0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 -0.00000 -0.00000 -0.00000 -0.00000 3.02310 D77 1.24750 0.00000 -0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 0.00000 -0.00000 0.00000 -0.00000 -2.68798 D80 0.42653 0.00000 -0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 -0.00000 0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14003 D84 -0.00092 0.00000 0.00000 -0.00000 0.00000 -0.00091 D85 -3.14155 0.00000 0.00002 0.00000 0.00002 -3.14153 D86 0.00003 0.00000 0.00002 0.00000 0.00002 0.00005 D87 -0.00064 0.00000 0.00002 0.00000 0.00002 -0.00062 D88 3.14094 0.00000 0.00002 0.00000 0.00002 3.14096 D89 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.188066D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732446 5.276436 7.318765 2 9 0 -1.124399 7.878716 3.771763 3 9 0 3.833942 9.718398 3.960073 4 8 0 3.139071 5.677521 4.877581 5 1 0 3.376409 5.429723 3.957975 6 7 0 5.319154 7.406062 0.969664 7 7 0 4.495494 6.001705 2.519267 8 7 0 4.997230 7.112994 3.110246 9 7 0 2.016842 7.547584 8.471756 10 7 0 -0.447695 9.373961 15.437939 11 6 0 4.708878 6.227693 1.237360 12 6 0 5.478514 7.936200 2.169396 13 6 0 4.933970 7.260238 4.555038 14 6 0 3.530277 6.987450 5.059166 15 6 0 2.380736 8.044585 4.920327 16 6 0 1.044458 7.520402 4.566184 17 6 0 0.090685 8.348042 4.105445 18 6 0 0.283319 9.778598 4.194134 19 6 0 1.558808 10.217526 4.182707 20 6 0 2.589550 9.395965 4.384076 21 6 0 3.039327 7.615316 6.291258 22 6 0 2.290200 6.928045 7.363105 23 6 0 1.089560 5.482289 8.895305 24 6 0 1.332992 6.743726 9.357239 25 6 0 0.942551 7.293527 10.668601 26 6 0 0.246957 6.522290 11.606556 27 6 0 -0.112734 7.051929 12.832787 28 6 0 0.221306 8.374064 13.142944 29 6 0 0.915931 9.154778 12.215112 30 6 0 1.270496 8.614388 10.990985 31 6 0 -0.148945 8.927359 14.412683 32 1 0 4.414245 5.518375 0.477275 33 1 0 5.925167 8.892199 2.399020 34 1 0 0.837592 6.466777 4.694183 35 1 0 -0.579331 10.398803 4.431500 36 1 0 3.646333 8.420479 6.691199 37 1 0 0.579829 4.667491 9.386904 38 1 0 -0.019724 5.495965 11.383299 39 1 0 -0.651387 6.446379 13.552233 40 1 0 1.174653 10.179412 12.455779 41 1 0 1.808489 9.212757 10.266856 42 1 0 5.278492 8.256948 4.810771 43 1 0 5.595315 6.522904 5.016541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245441 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313012 0.981533 0.000000 6 N 7.596767 7.042339 4.061441 4.797127 4.075559 7 N 5.585305 6.055998 4.040715 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662772 5.326309 4.204121 5.167976 10 N 9.352203 11.781059 12.255303 11.749457 12.726757 11 C 6.837216 6.570859 4.512615 4.002273 3.132727 12 C 6.900969 6.794803 3.014527 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958883 16 C 3.617376 2.337399 3.602746 2.807237 3.190431 17 C 4.738731 1.344633 3.988858 4.125595 4.397081 18 C 5.668575 2.402002 3.558839 5.043932 5.341881 19 C 5.854860 3.583086 2.339856 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045890 4.663672 2.908990 3.875529 23 C 1.714979 6.074138 7.059232 4.514501 5.441476 24 C 2.543202 6.206813 6.650776 4.946318 5.920660 25 C 3.989234 7.223649 7.697044 6.400945 7.377664 26 C 4.705738 8.068735 9.030518 7.372724 8.335943 27 C 6.079597 9.154736 10.070321 8.703364 9.673053 28 C 6.767562 9.480260 9.959091 9.170656 10.148274 29 C 6.299400 8.779603 8.773718 8.418613 9.386709 30 C 4.984026 7.641590 7.564642 7.034947 8.002512 31 C 8.197106 10.736869 11.213661 10.596730 11.574217 32 H 7.352318 6.863049 5.486969 4.584113 3.633213 33 H 7.406520 7.253133 2.737282 4.923387 4.573319 34 H 3.017633 2.587245 4.482194 2.439952 2.839556 35 H 6.318169 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029660 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282412 6.154277 38 H 4.431560 8.051912 9.369310 7.234316 8.165387 39 H 6.775511 9.896107 11.083042 9.497806 10.454976 40 H 7.123146 9.273132 8.914110 9.030783 9.980979 41 H 4.918500 7.250361 6.643316 6.581233 7.521416 42 H 5.267630 6.497662 2.224016 3.351869 3.512603 43 H 4.666442 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323460 14 C 4.483229 2.890402 2.442540 3.774918 11.368317 15 C 4.964851 3.796136 3.315162 3.604453 10.972121 16 C 5.587581 4.290216 4.232038 4.024893 11.129118 17 C 6.169063 5.236754 5.156545 4.838956 11.391567 18 C 6.433178 5.900213 5.522791 5.126459 11.274807 19 C 5.689304 5.400398 4.755107 5.072902 11.463765 20 C 4.802985 4.316379 3.554086 4.522570 11.463561 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044894 9.751990 3.743086 4.826393 27 C 13.052376 11.344929 10.983773 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805765 10.184522 4.219928 3.506298 30 C 10.875595 9.433808 8.845834 2.835775 4.827477 31 C 14.592095 13.098993 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902431 4.280981 4.497671 4.102296 11.204106 35 H 7.465450 6.981758 6.606080 5.585091 11.054833 36 H 6.046763 4.896586 4.044461 2.566626 9.704414 37 H 10.040463 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809588 4.102905 5.626911 39 H 13.960280 12.182547 11.890600 5.843231 3.488283 40 H 12.521948 11.278984 10.552440 4.848529 3.489133 41 H 10.100827 8.806588 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123268 43 H 4.151318 2.778062 2.083235 5.078775 12.379501 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567882 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739914 4.984262 3.819894 2.449582 18 C 6.398203 5.872312 5.301032 4.368240 2.816614 19 C 5.875098 4.962052 4.502877 3.884361 2.437482 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397764 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740907 25 C 10.211245 9.655283 7.301245 6.185125 5.972866 26 C 11.292287 10.882477 8.499209 7.339270 7.181647 27 C 12.584960 12.072775 9.697099 8.585154 8.355225 28 C 12.903028 12.175743 9.859104 8.844177 8.507828 29 C 11.977701 11.100384 8.854979 7.920839 7.522771 30 C 10.613764 9.797336 7.528358 6.552864 6.197597 31 C 14.299503 13.511061 11.215546 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195540 5.483786 4.174836 2.766743 2.218538 35 H 7.454250 6.919467 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618404 7.404168 7.350353 39 H 13.432660 13.014002 10.621116 9.482155 9.287510 40 H 12.408051 11.373869 9.223651 8.393299 7.924340 41 H 9.942568 8.981511 6.797487 5.919171 5.502497 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118578 4.179308 4.711221 4.633633 3.880058 23 C 4.785104 5.670366 6.419447 6.697107 6.157760 24 C 4.862169 5.630143 6.080289 6.236511 5.774571 25 C 6.107484 6.701694 6.966268 7.141174 6.828478 26 C 7.155353 7.721687 8.096225 8.395788 8.118495 27 C 8.360340 8.825406 9.067409 9.361567 9.174833 28 C 8.658356 9.038481 9.058574 9.245167 9.130752 29 C 7.822648 8.191371 8.070034 8.127870 8.011511 30 C 6.521194 6.990963 6.966139 7.000416 6.782479 31 C 10.017849 10.326287 10.263051 10.451477 10.406340 32 H 5.664164 6.313779 7.002078 6.630669 5.798992 33 H 5.513596 6.103210 5.986534 4.899297 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725543 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190542 7.817525 8.373582 8.754052 8.426591 39 H 9.207524 9.664823 9.977544 10.338982 10.161636 40 H 8.326644 8.617249 8.319249 8.282074 8.232139 41 H 5.995455 6.454578 6.286834 6.171611 5.937233 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010790 6.458561 8.787052 8.609345 9.786122 34 H 2.952530 3.073432 4.322283 4.697469 6.032264 35 H 4.929624 5.373517 6.847106 6.424911 7.131641 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144198 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351376 43 H 3.057996 4.073608 6.035687 6.087514 7.361241 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643859 12.776481 11.402042 33 H 11.074170 12.194520 12.175155 11.023477 9.775735 34 H 6.937783 8.214767 8.683267 7.987232 6.667035 35 H 8.197044 9.055435 8.979413 8.022969 7.045058 36 H 6.270535 7.329572 7.304655 6.205474 4.916337 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631806 9.740130 9.747510 8.640735 7.374743 43 H 8.487240 9.693059 9.916915 8.980136 7.666313 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073578 5.610190 6.085545 0.000000 35 H 10.098238 8.024356 6.979206 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184231 37 H 6.628427 9.736953 9.759678 5.032446 7.664700 38 H 4.579120 11.772933 11.295725 6.813350 8.525168 39 H 2.673591 14.052628 13.176770 8.982346 9.940555 40 H 2.673766 13.255368 11.196548 8.610438 8.216669 41 H 4.593569 10.783058 8.885530 6.287904 6.415589 42 H 11.050033 5.198644 2.576485 4.789561 6.248638 43 H 11.272330 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633895 2.243084 0.000000 39 H 8.333143 4.693645 2.450829 0.000000 40 H 6.514094 6.336645 4.950902 4.297927 0.000000 41 H 4.097646 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882131 10.717033 8.887266 43 H 3.194339 6.906355 8.550958 10.577580 9.394390 41 42 43 41 H 0.000000 42 H 6.536311 0.000000 43 H 7.010077 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979682654 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1031 316. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1177 245. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000992 0.000000088 -0.000000501 2 9 0.000000622 0.000001920 -0.000000469 3 9 0.000001434 -0.000000080 0.000000649 4 8 -0.000000449 -0.000000020 -0.000000201 5 1 -0.000000399 0.000000060 -0.000000229 6 7 0.000000876 -0.000000143 0.000000462 7 7 0.000000065 -0.000000107 0.000000080 8 7 0.000000406 -0.000000424 0.000000351 9 7 -0.000000284 -0.000000262 -0.000000044 10 7 -0.000000621 -0.000000600 -0.000000164 11 6 0.000000356 0.000000045 0.000000158 12 6 0.000000902 -0.000000447 0.000000607 13 6 0.000000256 -0.000000682 0.000000368 14 6 0.000000050 -0.000000187 0.000000120 15 6 0.000000486 0.000000220 0.000000144 16 6 0.000000328 0.000000902 -0.000000206 17 6 0.000000793 0.000001407 -0.000000184 18 6 0.000001321 0.000001256 0.000000134 19 6 0.000001411 0.000000797 0.000000392 20 6 0.000001066 0.000000281 0.000000414 21 6 0.000000099 -0.000000237 0.000000152 22 6 -0.000000315 -0.000000110 -0.000000105 23 6 -0.000001154 0.000000067 -0.000000550 24 6 -0.000000745 -0.000000116 -0.000000301 25 6 -0.000000730 -0.000000227 -0.000000245 26 6 -0.000001181 -0.000000098 -0.000000545 27 6 -0.000001204 -0.000000293 -0.000000511 28 6 -0.000000660 -0.000000424 -0.000000226 29 6 -0.000000144 -0.000000459 0.000000037 30 6 -0.000000226 -0.000000448 0.000000047 31 6 -0.000000724 -0.000000387 0.000000112 32 1 0.000000194 0.000000312 -0.000000034 33 1 0.000001248 -0.000000658 0.000000846 34 1 -0.000000094 0.000000969 -0.000000422 35 1 0.000001556 0.000001563 0.000000088 36 1 0.000000367 -0.000000557 0.000000390 37 1 -0.000001572 0.000000167 -0.000000808 38 1 -0.000001587 0.000000052 -0.000000750 39 1 -0.000001559 -0.000000111 -0.000000661 40 1 0.000000182 -0.000000652 0.000000358 41 1 0.000000142 -0.000000501 0.000000270 42 1 0.000000605 -0.000000853 0.000000626 43 1 -0.000000126 -0.000001025 0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001920 RMS 0.000000654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000036 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -3.27D-11 DEPred=-2.19D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-3.48205596D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20392 0.79608 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 -0.00000 0.00000 0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 0.00000 -0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 0.00000 -0.00000 2.49264 R11 2.53146 0.00000 -0.00000 0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 0.00000 2.06493 R21 2.96287 0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 -0.00000 0.00000 0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 0.00000 2.79387 R24 2.77564 0.00000 -0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 0.00000 0.00000 2.04344 R28 2.73290 -0.00000 -0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 -0.00000 0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 -0.00000 0.00000 2.61591 R46 2.04818 0.00000 -0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 0.00000 0.00000 -0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 0.00000 0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 0.00000 -0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 -0.00000 0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 -0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 -0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 -0.00000 0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 -0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 0.00000 0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 0.00000 2.05354 A42 2.11365 0.00000 -0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 -0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 -0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 0.00000 -0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 -0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 -0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 0.00000 2.10156 A63 2.07289 -0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 -0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D9 3.13398 0.00000 -0.00000 0.00000 0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 0.00000 0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 -0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14058 0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04262 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31340 -0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00000 -0.00000 -0.09141 D76 3.02310 0.00000 0.00000 -0.00000 -0.00000 3.02310 D77 1.24750 -0.00000 0.00000 -0.00000 -0.00000 1.24750 D78 -1.92117 -0.00000 0.00000 -0.00000 -0.00000 -1.92117 D79 -2.68798 -0.00000 0.00000 -0.00000 -0.00000 -2.68798 D80 0.42653 -0.00000 0.00000 -0.00000 -0.00000 0.42653 D81 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14153 -0.00000 -0.00001 -0.00000 -0.00001 -3.14155 D86 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D87 -0.00062 -0.00000 -0.00001 -0.00000 -0.00001 -0.00064 D88 3.14096 -0.00000 -0.00001 -0.00000 -0.00001 3.14095 D89 -3.14148 0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.217615D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732448 5.276436 7.318766 2 9 0 -1.124400 7.878709 3.771763 3 9 0 3.833938 9.718399 3.960071 4 8 0 3.139074 5.677521 4.877582 5 1 0 3.376412 5.429723 3.957976 6 7 0 5.319155 7.406063 0.969664 7 7 0 4.495496 6.001707 2.519268 8 7 0 4.997231 7.112996 3.110246 9 7 0 2.016842 7.547585 8.471756 10 7 0 -0.447692 9.373961 15.437940 11 6 0 4.708880 6.227694 1.237361 12 6 0 5.478514 7.936203 2.169396 13 6 0 4.933970 7.260241 4.555038 14 6 0 3.530277 6.987451 5.059166 15 6 0 2.380735 8.044584 4.920326 16 6 0 1.044457 7.520398 4.566184 17 6 0 0.090683 8.348037 4.105444 18 6 0 0.283314 9.778593 4.194133 19 6 0 1.558803 10.217523 4.182706 20 6 0 2.589546 9.395964 4.384074 21 6 0 3.039327 7.615317 6.291258 22 6 0 2.290201 6.928045 7.363105 23 6 0 1.089562 5.482289 8.895306 24 6 0 1.332992 6.743726 9.357240 25 6 0 0.942551 7.293528 10.668601 26 6 0 0.246945 6.522295 11.606550 27 6 0 -0.112746 7.051934 12.832782 28 6 0 0.221307 8.374064 13.142944 29 6 0 0.915943 9.154774 12.215118 30 6 0 1.270508 8.614384 10.990991 31 6 0 -0.148943 8.927359 14.412684 32 1 0 4.414248 5.518375 0.477276 33 1 0 5.925165 8.892202 2.399019 34 1 0 0.837593 6.466774 4.694183 35 1 0 -0.579337 10.398797 4.431499 36 1 0 3.646332 8.420481 6.691198 37 1 0 0.579833 4.667490 9.386906 38 1 0 -0.019747 5.495973 11.383289 39 1 0 -0.651408 6.446387 13.552224 40 1 0 1.174676 10.179405 12.455789 41 1 0 1.808510 9.212750 10.266866 42 1 0 5.278490 8.256952 4.810770 43 1 0 5.595316 6.522909 5.016541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245440 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127331 4.313013 0.981533 0.000000 6 N 7.596768 7.042340 4.061441 4.797127 4.075559 7 N 5.585305 6.055998 4.040715 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662772 5.326309 4.204121 5.167976 10 N 9.352203 11.781061 12.255303 11.749457 12.726757 11 C 6.837216 6.570860 4.512615 4.002273 3.132727 12 C 6.900970 6.794804 3.014527 4.231890 3.728310 13 C 4.671554 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719601 3.692246 2.415687 2.485939 2.958883 16 C 3.617376 2.337399 3.602746 2.807238 3.190431 17 C 4.738730 1.344633 3.988857 4.125596 4.397081 18 C 5.668575 2.402002 3.558839 5.043932 5.341881 19 C 5.854859 3.583086 2.339856 4.857132 5.126133 20 C 5.130063 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238641 2.400725 3.214755 22 C 1.743808 5.045890 4.663672 2.908990 3.875529 23 C 1.714979 6.074137 7.059232 4.514501 5.441476 24 C 2.543202 6.206812 6.650777 4.946318 5.920660 25 C 3.989234 7.223649 7.697044 6.400945 7.377664 26 C 4.705739 8.068726 9.030517 7.372725 8.335944 27 C 6.079597 9.154729 10.070319 8.703364 9.673053 28 C 6.767562 9.480261 9.959091 9.170656 10.148274 29 C 6.299400 8.779612 8.773720 8.418612 9.386709 30 C 4.984026 7.641600 7.564644 7.034946 8.002511 31 C 8.197106 10.736871 11.213661 10.596730 11.574217 32 H 7.352318 6.863050 5.486969 4.584113 3.633214 33 H 7.406521 7.253134 2.737283 4.923388 4.573320 34 H 3.017633 2.587245 4.482194 2.439953 2.839555 35 H 6.318167 2.661426 4.490231 6.026277 6.368977 36 H 3.733874 5.619297 3.029660 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282412 6.154277 38 H 4.431560 8.051895 9.369307 7.234316 8.165387 39 H 6.775511 9.896095 11.083040 9.497806 10.454976 40 H 7.123146 9.273147 8.914113 9.030783 9.980978 41 H 4.918500 7.250379 6.643319 6.581233 7.521416 42 H 5.267630 6.497662 2.224016 3.351869 3.512604 43 H 4.666443 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237251 13.664962 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602785 13 C 3.608953 2.433214 1.453653 4.892124 12.323459 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796135 3.315162 3.604453 10.972121 16 C 5.587581 4.290216 4.232038 4.024893 11.129119 17 C 6.169064 5.236755 5.156545 4.838956 11.391568 18 C 6.433179 5.900213 5.522791 5.126458 11.274808 19 C 5.689305 5.400398 4.755107 5.072901 11.463766 20 C 4.802985 4.316379 3.554086 4.522570 11.463562 21 C 5.793166 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044894 9.751991 3.743086 4.826393 27 C 13.052376 11.344930 10.983774 4.878459 3.505831 28 C 13.233059 11.694412 11.182789 5.072181 2.591208 29 C 12.202725 10.805764 10.184520 4.219928 3.506298 30 C 10.875595 9.433807 8.845833 2.835775 4.827477 31 C 14.592095 13.098993 12.550702 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902432 4.280980 4.497671 4.102297 11.204107 35 H 7.465451 6.981759 6.606080 5.585090 11.054834 36 H 6.046763 4.896586 4.044461 2.566626 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960625 9.809590 4.102905 5.626911 39 H 13.960280 12.182548 11.890601 5.843231 3.488283 40 H 12.521948 11.278983 10.552438 4.848529 3.489133 41 H 10.100827 8.806586 8.111357 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123267 43 H 4.151318 2.778063 2.083235 5.078774 12.379500 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116653 5.057504 3.898219 2.589665 1.478453 17 C 5.835195 5.739915 4.984262 3.819894 2.449582 18 C 6.398204 5.872313 5.301033 4.368240 2.816614 19 C 5.875098 4.962053 4.502877 3.884361 2.437482 20 C 4.942804 3.921969 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177082 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740907 25 C 10.211245 9.655283 7.301245 6.185125 5.972866 26 C 11.292287 10.882478 8.499211 7.339270 7.181644 27 C 12.584960 12.072776 9.697101 8.585155 8.355223 28 C 12.903028 12.175743 9.859104 8.844177 8.507828 29 C 11.977701 11.100383 8.854977 7.920839 7.522774 30 C 10.613764 9.797335 7.528355 6.552863 6.197600 31 C 14.299503 13.511061 11.215546 10.236611 9.863236 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431527 34 H 5.195540 5.483787 4.174836 2.766743 2.218538 35 H 7.454251 6.919468 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003700 8.618408 7.404168 7.350348 39 H 13.432660 13.014003 10.621118 9.482156 9.287507 40 H 12.408051 11.373867 9.223647 8.393298 7.924344 41 H 9.942568 8.981510 6.797482 5.919170 5.502503 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118578 4.179307 4.711221 4.633632 3.880058 23 C 4.785104 5.670365 6.419445 6.697106 6.157760 24 C 4.862169 5.630142 6.080288 6.236510 5.774570 25 C 6.107484 6.701694 6.966267 7.141174 6.828478 26 C 7.155348 7.721680 8.096217 8.395782 8.118492 27 C 8.360336 8.825400 9.067402 9.361562 9.174830 28 C 8.658357 9.038481 9.058574 9.245167 9.130752 29 C 7.822653 8.191379 8.070041 8.127875 8.011514 30 C 6.521200 6.990971 6.966147 7.000422 6.782483 31 C 10.017850 10.326288 10.263051 10.451477 10.406341 32 H 5.664164 6.313780 7.002079 6.630669 5.798992 33 H 5.513597 6.103211 5.986535 4.899299 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455968 7.292200 7.671046 7.171174 38 H 7.190532 7.817511 8.373567 8.754042 8.426585 39 H 9.207518 9.664813 9.977533 10.338974 10.161631 40 H 8.326652 8.617262 8.319262 8.282083 8.232145 41 H 5.995466 6.454593 6.286850 6.171623 5.937240 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010790 6.458562 8.787053 8.609345 9.786122 34 H 2.952530 3.073432 4.322283 4.697470 6.032264 35 H 4.929624 5.373516 6.847104 6.424909 7.131639 36 H 1.084757 2.125539 4.475280 3.907790 4.939654 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207027 7.351376 43 H 3.057996 4.073608 6.035688 6.087514 7.361240 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776481 11.402043 33 H 11.074171 12.194521 12.175155 11.023476 9.775734 34 H 6.937778 8.214764 8.683268 7.987237 6.667041 35 H 8.197034 9.055426 8.979412 8.022978 7.045068 36 H 6.270536 7.329572 7.304654 6.205473 4.916335 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631808 9.740131 9.747509 8.640733 7.374741 43 H 8.487243 9.693062 9.916914 8.980131 7.666308 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461952 4.166375 0.000000 34 H 10.073579 5.610190 6.085546 0.000000 35 H 10.098238 8.024356 6.979208 4.187780 0.000000 36 H 8.618722 6.901069 4.882459 3.961573 5.184230 37 H 6.628427 9.736953 9.759678 5.032446 7.664699 38 H 4.579120 11.772932 11.295727 6.813342 8.525151 39 H 2.673591 14.052628 13.176771 8.982340 9.940541 40 H 2.673766 13.255369 11.196546 8.610446 8.216685 41 H 4.593569 10.783059 8.885528 6.287914 6.415608 42 H 11.050033 5.198644 2.576485 4.789561 6.248638 43 H 11.272329 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514092 6.336645 4.950902 4.297927 0.000000 41 H 4.097643 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882135 10.717035 8.887262 43 H 3.194339 6.906355 8.550965 10.577585 9.394383 41 42 43 41 H 0.000000 42 H 6.536305 0.000000 43 H 7.010068 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201962 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979435545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2820. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2820. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2542 906. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001005 0.000000094 -0.000000507 2 9 0.000000615 0.000001923 -0.000000472 3 9 0.000001377 -0.000000100 0.000000656 4 8 -0.000000450 -0.000000017 -0.000000214 5 1 -0.000000398 0.000000069 -0.000000217 6 7 0.000000879 -0.000000141 0.000000455 7 7 0.000000060 -0.000000102 0.000000078 8 7 0.000000414 -0.000000428 0.000000366 9 7 -0.000000265 -0.000000241 -0.000000028 10 7 -0.000000654 -0.000000550 -0.000000054 11 6 0.000000355 0.000000046 0.000000156 12 6 0.000000897 -0.000000451 0.000000604 13 6 0.000000254 -0.000000667 0.000000371 14 6 0.000000052 -0.000000199 0.000000123 15 6 0.000000484 0.000000263 0.000000120 16 6 0.000000356 0.000000895 -0.000000186 17 6 0.000000769 0.000001371 -0.000000183 18 6 0.000001312 0.000001268 0.000000122 19 6 0.000001461 0.000000810 0.000000391 20 6 0.000001113 0.000000266 0.000000429 21 6 0.000000113 -0.000000232 0.000000149 22 6 -0.000000329 -0.000000131 -0.000000113 23 6 -0.000001166 0.000000064 -0.000000571 24 6 -0.000000727 -0.000000134 -0.000000299 25 6 -0.000000724 -0.000000223 -0.000000251 26 6 -0.000001154 -0.000000126 -0.000000488 27 6 -0.000001130 -0.000000193 -0.000000448 28 6 -0.000000685 -0.000000389 -0.000000151 29 6 -0.000000258 -0.000000500 0.000000103 30 6 -0.000000270 -0.000000397 0.000000049 31 6 -0.000000638 -0.000000519 -0.000000182 32 1 0.000000191 0.000000312 -0.000000034 33 1 0.000001249 -0.000000663 0.000000848 34 1 -0.000000096 0.000000969 -0.000000424 35 1 0.000001540 0.000001573 0.000000085 36 1 0.000000365 -0.000000560 0.000000392 37 1 -0.000001577 0.000000171 -0.000000809 38 1 -0.000001536 0.000000025 -0.000000735 39 1 -0.000001498 -0.000000130 -0.000000660 40 1 0.000000134 -0.000000650 0.000000319 41 1 0.000000098 -0.000000484 0.000000239 42 1 0.000000603 -0.000000864 0.000000626 43 1 -0.000000128 -0.000001028 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 RMS 0.000000650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000035 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.64D-12 DEPred=-8.22D-12 R=-4.43D-01 Trust test=-4.43D-01 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-3.88723283D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49366 0.50634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 -0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 0.00000 0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 -0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 -0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 0.00000 0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 0.00000 0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 0.00000 -0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 0.00000 -0.00000 1.87391 A20 1.90508 -0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 0.00000 -0.00000 0.00000 -0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 -0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 -0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 0.00000 0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 -0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 0.00000 -0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 -0.00000 0.00000 -0.00000 1.18540 D23 2.25190 0.00000 -0.00000 0.00000 -0.00000 2.25190 D24 0.09527 0.00000 -0.00000 0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 -0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 -0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 -0.00000 -0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 -0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04262 0.00000 -0.00000 -0.00000 -0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 -0.00000 -0.00000 -0.00000 1.19205 D58 -2.07980 0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 -0.00000 0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 0.00000 0.00000 0.00000 0.00000 -0.09141 D76 3.02310 0.00000 0.00000 0.00000 0.00000 3.02310 D77 1.24750 0.00000 0.00000 0.00000 0.00000 1.24750 D78 -1.92117 0.00000 0.00000 0.00000 0.00000 -1.92117 D79 -2.68798 0.00000 0.00000 0.00000 0.00000 -2.68798 D80 0.42653 0.00000 0.00000 0.00000 0.00000 0.42653 D81 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14155 0.00000 0.00001 0.00000 0.00001 -3.14154 D86 0.00004 0.00000 0.00001 0.00000 0.00001 0.00004 D87 -0.00064 0.00000 0.00001 0.00000 0.00001 -0.00063 D88 3.14095 0.00000 0.00001 0.00000 0.00001 3.14095 D89 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 -0.00000 0.00000 0.00029 D91 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 0.00000 -0.00000 -0.00000 -0.00000 0.00008 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.268900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732451 5.276434 7.318767 2 9 0 -1.124399 7.878715 3.771767 3 9 0 3.833941 9.718398 3.960074 4 8 0 3.139073 5.677521 4.877581 5 1 0 3.376410 5.429722 3.957975 6 7 0 5.319152 7.406063 0.969662 7 7 0 4.495492 6.001706 2.519266 8 7 0 4.997229 7.112995 3.110245 9 7 0 2.016844 7.547584 8.471756 10 7 0 -0.447699 9.373963 15.437937 11 6 0 4.708875 6.227695 1.237359 12 6 0 5.478513 7.936202 2.169395 13 6 0 4.933970 7.260238 4.555037 14 6 0 3.530278 6.987450 5.059166 15 6 0 2.380736 8.044585 4.920328 16 6 0 1.044458 7.520401 4.566186 17 6 0 0.090684 8.348041 4.105448 18 6 0 0.283318 9.778596 4.194137 19 6 0 1.558807 10.217526 4.182709 20 6 0 2.589549 9.395964 4.384077 21 6 0 3.039329 7.615315 6.291259 22 6 0 2.290203 6.928044 7.363106 23 6 0 1.089564 5.482288 8.895306 24 6 0 1.332994 6.743725 9.357240 25 6 0 0.942551 7.293527 10.668601 26 6 0 0.246952 6.522292 11.606553 27 6 0 -0.112741 7.051931 12.832784 28 6 0 0.221303 8.374065 13.142942 29 6 0 0.915934 9.154777 12.215113 30 6 0 1.270500 8.614386 10.990987 31 6 0 -0.148948 8.927361 14.412681 32 1 0 4.414242 5.518376 0.477273 33 1 0 5.925165 8.892200 2.399019 34 1 0 0.837593 6.466776 4.694185 35 1 0 -0.579332 10.398801 4.431503 36 1 0 3.646335 8.420479 6.691199 37 1 0 0.579836 4.667489 9.386907 38 1 0 -0.019733 5.495968 11.383295 39 1 0 -0.651398 6.446383 13.552228 40 1 0 1.174660 10.179410 12.455781 41 1 0 1.808497 9.212754 10.266860 42 1 0 5.278492 8.256948 4.810770 43 1 0 5.595316 6.522905 5.016538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245443 0.000000 3 F 5.952153 5.291979 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313013 0.981533 0.000000 6 N 7.596767 7.042339 4.061441 4.797127 4.075559 7 N 5.585305 6.055997 4.040715 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662769 5.326308 4.204121 5.167976 10 N 9.352203 11.781053 12.255301 11.749457 12.726758 11 C 6.837216 6.570859 4.512616 4.002273 3.132727 12 C 6.900969 6.794803 3.014527 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910984 2.959441 1.379104 1.913847 15 C 3.719603 3.692246 2.415687 2.485939 2.958883 16 C 3.617378 2.337399 3.602746 2.807237 3.190431 17 C 4.738733 1.344633 3.988858 4.125595 4.397081 18 C 5.668577 2.402002 3.558839 5.043932 5.341881 19 C 5.854861 3.583086 2.339857 4.857132 5.126133 20 C 5.130064 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045889 4.663671 2.908990 3.875529 23 C 1.714979 6.074138 7.059232 4.514501 5.441476 24 C 2.543202 6.206810 6.650775 4.946318 5.920660 25 C 3.989234 7.223645 7.697043 6.400945 7.377664 26 C 4.705738 8.068727 9.030516 7.372725 8.335944 27 C 6.079597 9.154728 10.070318 8.703364 9.673053 28 C 6.767562 9.480254 9.959089 9.170656 10.148274 29 C 6.299400 8.779601 8.773717 8.418613 9.386709 30 C 4.984026 7.641589 7.564641 7.034947 8.002512 31 C 8.197106 10.736863 11.213659 10.596730 11.574217 32 H 7.352318 6.863048 5.486970 4.584113 3.633213 33 H 7.406520 7.253134 2.737282 4.923388 4.573320 34 H 3.017634 2.587245 4.482195 2.439953 2.839556 35 H 6.318171 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029659 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282412 6.154277 38 H 4.431560 8.051902 9.369308 7.234316 8.165387 39 H 6.775511 9.896097 11.083040 9.497806 10.454976 40 H 7.123146 9.273131 8.914109 9.030783 9.980979 41 H 4.918500 7.250363 6.643315 6.581233 7.521416 42 H 5.267630 6.497661 2.224016 3.351869 3.512603 43 H 4.666441 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892125 12.323461 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964851 3.796135 3.315161 3.604452 10.972119 16 C 5.587580 4.290216 4.232038 4.024891 11.129115 17 C 6.169063 5.236754 5.156545 4.838953 11.391562 18 C 6.433177 5.900212 5.522791 5.126456 11.274801 19 C 5.689304 5.400398 4.755107 5.072900 11.463761 20 C 4.802984 4.316379 3.554085 4.522568 11.463559 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579147 2.458612 5.385868 26 C 11.817432 10.044894 9.751991 3.743086 4.826393 27 C 13.052375 11.344930 10.983774 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805765 10.184522 4.219928 3.506298 30 C 10.875595 9.433808 8.845834 2.835775 4.827477 31 C 14.592094 13.098993 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589351 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902432 4.280980 4.497671 4.102294 11.204102 35 H 7.465449 6.981758 6.606080 5.585089 11.054827 36 H 6.046762 4.896586 4.044461 2.566627 9.704415 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809589 4.102905 5.626911 39 H 13.960280 12.182548 11.890601 5.843231 3.488283 40 H 12.521948 11.278984 10.552440 4.848529 3.489133 41 H 10.100827 8.806587 8.111359 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954228 12.123269 43 H 4.151318 2.778062 2.083235 5.078776 12.379504 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720760 4.144345 2.695856 1.567883 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739914 4.984261 3.819894 2.449582 18 C 6.398203 5.872312 5.301032 4.368240 2.816614 19 C 5.875097 4.962052 4.502877 3.884361 2.437483 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594265 1.467412 1.580338 22 C 6.623083 6.177081 3.871060 2.617146 2.687382 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740906 25 C 10.211245 9.655283 7.301246 6.185125 5.972865 26 C 11.292286 10.882478 8.499211 7.339270 7.181645 27 C 12.584960 12.072776 9.697101 8.585155 8.355223 28 C 12.903028 12.175743 9.859105 8.844177 8.507826 29 C 11.977700 11.100384 8.854979 7.920839 7.522770 30 C 10.613763 9.797336 7.528358 6.552863 6.197596 31 C 14.299502 13.511062 11.215548 10.236612 9.863234 32 H 1.080588 3.137168 4.464567 4.892168 5.500691 33 H 3.150937 1.079889 2.879962 4.054620 4.431526 34 H 5.195540 5.483787 4.174836 2.766743 2.218538 35 H 7.454249 6.919466 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315256 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618406 7.404168 7.350350 39 H 13.432660 13.014003 10.621118 9.482156 9.287508 40 H 12.408051 11.373868 9.223651 8.393299 7.924340 41 H 9.942568 8.981511 6.797486 5.919171 5.502498 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661889 2.647708 22 C 3.118578 4.179307 4.711221 4.633633 3.880058 23 C 4.785104 5.670366 6.419447 6.697107 6.157760 24 C 4.862168 5.630140 6.080287 6.236510 5.774570 25 C 6.107481 6.701691 6.966265 7.141172 6.828476 26 C 7.155348 7.721681 8.096218 8.395783 8.118492 27 C 8.360335 8.825399 9.067402 9.361562 9.174830 28 C 8.658353 9.038476 9.058569 9.245164 9.130750 29 C 7.822646 8.191369 8.070032 8.127868 8.011510 30 C 6.521193 6.990962 6.966138 7.000416 6.782478 31 C 10.017845 10.326282 10.263046 10.451473 10.406338 32 H 5.664164 6.313779 7.002077 6.630668 5.798992 33 H 5.513596 6.103210 5.986534 4.899298 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190535 7.817517 8.373573 8.754046 8.426587 39 H 9.207519 9.664815 9.977535 10.338976 10.161632 40 H 8.326643 8.617249 8.319249 8.282073 8.232139 41 H 5.995456 6.454580 6.286836 6.171612 5.937233 42 H 4.304575 5.236328 5.258081 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331663 7.342574 9.050860 9.478891 10.911780 33 H 5.010790 6.458561 8.787052 8.609345 9.786122 34 H 2.952529 3.073431 4.322282 4.697468 6.032261 35 H 4.929625 5.373517 6.847106 6.424909 7.131637 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207028 7.351377 43 H 3.057996 4.073609 6.035688 6.087515 7.361243 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643858 12.776480 11.402042 33 H 11.074171 12.194521 12.175155 11.023477 9.775735 34 H 6.937778 8.214762 8.683263 7.987230 6.667034 35 H 8.197036 9.055427 8.979407 8.022967 7.045057 36 H 6.270536 7.329572 7.304655 6.205474 4.916337 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631807 9.740131 9.747511 8.640736 7.374743 43 H 8.487243 9.693063 9.916917 8.980137 7.666314 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073575 5.610190 6.085545 0.000000 35 H 10.098232 8.024354 6.979206 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184231 37 H 6.628427 9.736953 9.759678 5.032446 7.664701 38 H 4.579120 11.772932 11.295726 6.813344 8.525159 39 H 2.673591 14.052628 13.176771 8.982340 9.940545 40 H 2.673766 13.255368 11.196547 8.610437 8.216669 41 H 4.593569 10.783057 8.885529 6.287905 6.415592 42 H 11.050035 5.198644 2.576485 4.789561 6.248638 43 H 11.272333 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514094 6.336645 4.950902 4.297927 0.000000 41 H 4.097645 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882133 10.717035 8.887266 43 H 3.194339 6.906355 8.550963 10.577585 9.394390 41 42 43 41 H 0.000000 42 H 6.536310 0.000000 43 H 7.010076 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3980292637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000002 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3205 3079. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2018 744. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001008 0.000000108 -0.000000510 2 9 0.000000625 0.000001923 -0.000000476 3 9 0.000001311 -0.000000123 0.000000666 4 8 -0.000000451 -0.000000012 -0.000000191 5 1 -0.000000397 0.000000076 -0.000000218 6 7 0.000000892 -0.000000156 0.000000469 7 7 0.000000077 -0.000000087 0.000000079 8 7 0.000000401 -0.000000435 0.000000353 9 7 -0.000000249 -0.000000227 -0.000000038 10 7 -0.000000661 -0.000000519 0.000000042 11 6 0.000000363 0.000000030 0.000000145 12 6 0.000000879 -0.000000426 0.000000619 13 6 0.000000251 -0.000000675 0.000000362 14 6 0.000000070 -0.000000191 0.000000097 15 6 0.000000492 0.000000294 0.000000146 16 6 0.000000344 0.000000904 -0.000000201 17 6 0.000000743 0.000001342 -0.000000187 18 6 0.000001309 0.000001293 0.000000092 19 6 0.000001529 0.000000717 0.000000401 20 6 0.000001149 0.000000337 0.000000428 21 6 0.000000099 -0.000000225 0.000000140 22 6 -0.000000346 -0.000000139 -0.000000107 23 6 -0.000001183 0.000000045 -0.000000574 24 6 -0.000000728 -0.000000146 -0.000000307 25 6 -0.000000720 -0.000000221 -0.000000259 26 6 -0.000001240 -0.000000114 -0.000000476 27 6 -0.000001162 -0.000000070 -0.000000441 28 6 -0.000000698 -0.000000358 -0.000000068 29 6 -0.000000250 -0.000000587 0.000000209 30 6 -0.000000210 -0.000000374 0.000000093 31 6 -0.000000576 -0.000000625 -0.000000447 32 1 0.000000200 0.000000305 -0.000000034 33 1 0.000001246 -0.000000662 0.000000844 34 1 -0.000000099 0.000000947 -0.000000426 35 1 0.000001521 0.000001580 0.000000102 36 1 0.000000374 -0.000000560 0.000000394 37 1 -0.000001575 0.000000171 -0.000000806 38 1 -0.000001590 0.000000035 -0.000000768 39 1 -0.000001538 -0.000000115 -0.000000701 40 1 0.000000191 -0.000000678 0.000000328 41 1 0.000000146 -0.000000501 0.000000251 42 1 0.000000604 -0.000000858 0.000000627 43 1 -0.000000133 -0.000001021 0.000000348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001923 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 0.000000238 RMS 0.000000047 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= 7.73D-12 DEPred=-5.27D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-5.98354474D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47896 0.52104 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 0.00000 -0.00000 2.55795 R5 1.85483 0.00000 -0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 -0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 0.00000 2.74701 R13 2.45494 -0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 -0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 0.00000 0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 0.00000 0.00000 0.00000 0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 -0.00000 -0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 -0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 -0.00000 -0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 -0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 -0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 -0.00000 -0.00000 -0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 -0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 0.00000 0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 -0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 -0.00000 0.00000 0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 0.00000 -0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 -0.00000 -0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 -0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 -0.00000 0.00000 -0.00000 -0.92360 D37 2.85957 -0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 0.00000 -0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 -0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 -0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 -0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 -0.00000 0.00000 -0.00000 -0.80588 D53 0.03128 0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04262 -0.00000 0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 -0.00000 -0.00000 0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09141 -0.00000 -0.00000 -0.00001 -0.00001 -0.09142 D76 3.02310 -0.00000 -0.00000 -0.00001 -0.00001 3.02309 D77 1.24750 -0.00000 -0.00000 -0.00001 -0.00001 1.24750 D78 -1.92117 -0.00000 -0.00000 -0.00001 -0.00001 -1.92118 D79 -2.68798 -0.00000 -0.00000 -0.00001 -0.00001 -2.68799 D80 0.42653 -0.00000 -0.00000 -0.00001 -0.00001 0.42653 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00000 0.00000 -3.13558 D83 3.14003 -0.00000 -0.00000 -0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 0.00000 -0.00000 -0.00091 D85 -3.14154 -0.00000 -0.00000 0.00000 -0.00000 -3.14154 D86 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D87 -0.00063 -0.00000 -0.00000 0.00000 -0.00000 -0.00063 D88 3.14095 -0.00000 -0.00000 -0.00000 -0.00000 3.14095 D89 -3.14148 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D90 0.00029 -0.00000 -0.00000 -0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D94 0.00008 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 -0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 -0.00000 0.00000 3.14117 D100 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 -0.00000 0.00000 0.00000 -3.14127 D103 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.723983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732439 5.276440 7.318763 2 9 0 -1.124399 7.878707 3.771752 3 9 0 3.833937 9.718400 3.960072 4 8 0 3.139073 5.677522 4.877583 5 1 0 3.376412 5.429723 3.957978 6 7 0 5.319160 7.406062 0.969667 7 7 0 4.495499 6.001706 2.519271 8 7 0 4.997232 7.112996 3.110249 9 7 0 2.016839 7.547586 8.471756 10 7 0 -0.447681 9.373956 15.437947 11 6 0 4.708885 6.227692 1.237364 12 6 0 5.478516 7.936202 2.169399 13 6 0 4.933969 7.260242 4.555041 14 6 0 3.530275 6.987453 5.059166 15 6 0 2.380732 8.044585 4.920324 16 6 0 1.044456 7.520398 4.566179 17 6 0 0.090682 8.348036 4.105436 18 6 0 0.283313 9.778592 4.194124 19 6 0 1.558801 10.217523 4.182700 20 6 0 2.589544 9.395964 4.384072 21 6 0 3.039322 7.615319 6.291257 22 6 0 2.290196 6.928047 7.363104 23 6 0 1.089554 5.482292 8.895303 24 6 0 1.332988 6.743728 9.357239 25 6 0 0.942550 7.293528 10.668602 26 6 0 0.246947 6.522294 11.606552 27 6 0 -0.112741 7.051932 12.832785 28 6 0 0.221312 8.374062 13.142948 29 6 0 0.915946 9.154773 12.215121 30 6 0 1.270507 8.614385 10.990992 31 6 0 -0.148934 8.927356 14.412689 32 1 0 4.414256 5.518372 0.477279 33 1 0 5.925166 8.892202 2.399023 34 1 0 0.837592 6.466773 4.694178 35 1 0 -0.579339 10.398796 4.431487 36 1 0 3.646326 8.420484 6.691198 37 1 0 0.579824 4.667494 9.386903 38 1 0 -0.019745 5.495973 11.383291 39 1 0 -0.651401 6.446384 13.552228 40 1 0 1.174678 10.179404 12.455791 41 1 0 1.808507 9.212751 10.266866 42 1 0 5.278488 8.256954 4.810773 43 1 0 5.595314 6.522911 5.016546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245437 0.000000 3 F 5.952152 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127330 4.313013 0.981533 0.000000 6 N 7.596767 7.042338 4.061442 4.797127 4.075559 7 N 5.585305 6.055997 4.040716 2.739821 1.910340 8 N 5.634128 6.204698 2.977177 2.938845 2.485781 9 N 2.562885 5.662778 5.326309 4.204120 5.167976 10 N 9.352203 11.781079 12.255305 11.749456 12.726757 11 C 6.837216 6.570858 4.512617 4.002273 3.132727 12 C 6.900970 6.794802 3.014528 4.231890 3.728310 13 C 4.671555 6.140022 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379105 1.913847 15 C 3.719600 3.692246 2.415687 2.485939 2.958883 16 C 3.617374 2.337399 3.602746 2.807237 3.190431 17 C 4.738727 1.344633 3.988858 4.125595 4.397080 18 C 5.668572 2.402002 3.558839 5.043932 5.341881 19 C 5.854857 3.583086 2.339856 4.857132 5.126133 20 C 5.130061 4.058372 1.353608 3.791087 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045892 4.663671 2.908989 3.875529 23 C 1.714979 6.074140 7.059232 4.514501 5.441476 24 C 2.543202 6.206819 6.650777 4.946317 5.920659 25 C 3.989234 7.223660 7.697045 6.400944 7.377664 26 C 4.705738 8.068739 9.030518 7.372724 8.335943 27 C 6.079597 9.154744 10.070321 8.703363 9.673053 28 C 6.767562 9.480276 9.959092 9.170655 10.148274 29 C 6.299400 8.779626 8.773721 8.418612 9.386708 30 C 4.984026 7.641611 7.564645 7.034946 8.002511 31 C 8.197106 10.736887 11.213662 10.596729 11.574216 32 H 7.352317 6.863048 5.486971 4.584113 3.633214 33 H 7.406521 7.253133 2.737283 4.923388 4.573320 34 H 3.017630 2.587245 4.482195 2.439952 2.839555 35 H 6.318165 2.661426 4.490231 6.026277 6.368976 36 H 3.733874 5.619298 3.029659 3.327213 4.060541 37 H 2.444696 6.689259 8.096382 5.282412 6.154277 38 H 4.431560 8.051907 9.369308 7.234316 8.165387 39 H 6.775511 9.896110 11.083042 9.497806 10.454976 40 H 7.123146 9.273160 8.914114 9.030782 9.980978 41 H 4.918500 7.250388 6.643320 6.581232 7.521416 42 H 5.267631 6.497661 2.224016 3.351869 3.512604 43 H 4.666444 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149583 0.000000 10 N 15.699050 14.237250 13.664960 7.611656 0.000000 11 C 1.353755 1.319048 2.091556 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200968 14.602784 13 C 3.608953 2.433214 1.453653 4.892123 12.323456 14 C 4.483229 2.890402 2.442540 3.774918 11.368316 15 C 4.964852 3.796136 3.315162 3.604455 10.972126 16 C 5.587580 4.290216 4.232038 4.024898 11.129128 17 C 6.169063 5.236754 5.156545 4.838961 11.391582 18 C 6.433178 5.900213 5.522791 5.126464 11.274823 19 C 5.689304 5.400398 4.755107 5.072905 11.463776 20 C 4.802985 4.316380 3.554086 4.522572 11.463567 21 C 5.793165 4.353398 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579145 2.458612 5.385868 26 C 11.817432 10.044894 9.751990 3.743086 4.826393 27 C 13.052376 11.344929 10.983772 4.878459 3.505831 28 C 13.233059 11.694412 11.182788 5.072181 2.591208 29 C 12.202725 10.805764 10.184519 4.219928 3.506298 30 C 10.875595 9.433807 8.845832 2.835775 4.827476 31 C 14.592095 13.098992 12.550700 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196466 33 H 2.149166 3.226977 2.128962 7.345822 14.520978 34 H 5.902431 4.280980 4.497670 4.102301 11.204115 35 H 7.465450 6.981758 6.606080 5.585097 11.054853 36 H 6.046763 4.896586 4.044461 2.566625 9.704412 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960624 9.809589 4.102905 5.626910 39 H 13.960280 12.182548 11.890599 5.843231 3.488282 40 H 12.521949 11.278982 10.552437 4.848529 3.489132 41 H 10.100827 8.806586 8.111356 2.457356 5.644152 42 H 3.934433 3.309108 2.068701 4.954226 12.123264 43 H 4.151318 2.778062 2.083235 5.078772 12.379493 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144346 2.695856 1.567882 0.000000 16 C 5.116652 5.057503 3.898219 2.589665 1.478453 17 C 5.835194 5.739913 4.984262 3.819894 2.449582 18 C 6.398204 5.872312 5.301033 4.368240 2.816614 19 C 5.875098 4.962053 4.502877 3.884361 2.437482 20 C 4.942805 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024529 4.833311 4.740908 25 C 10.211245 9.655282 7.301243 6.185125 5.972868 26 C 11.292287 10.882478 8.499209 7.339270 7.181647 27 C 12.584960 12.072775 9.697098 8.585154 8.355227 28 C 12.903028 12.175742 9.859101 8.844176 8.507832 29 C 11.977701 11.100382 8.854974 7.920838 7.522777 30 C 10.613764 9.797335 7.528354 6.552863 6.197603 31 C 14.299503 13.511060 11.215542 10.236611 9.863240 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054619 4.431527 34 H 5.195540 5.483786 4.174836 2.766743 2.218538 35 H 7.454250 6.919467 6.345262 5.377748 3.813567 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268136 9.315257 7.001986 5.728584 5.882036 38 H 11.217628 11.003699 8.618406 7.404168 7.350351 39 H 13.432660 13.014002 10.621115 9.482155 9.287511 40 H 12.408052 11.373867 9.223644 8.393298 7.924348 41 H 9.942568 8.981510 6.797480 5.919170 5.502505 42 H 4.148686 2.668286 1.085139 2.174760 2.907592 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118579 4.179309 4.711222 4.633633 3.880059 23 C 4.785105 5.670367 6.419447 6.697107 6.157760 24 C 4.862173 5.630147 6.080294 6.236514 5.774572 25 C 6.107489 6.701702 6.966276 7.141179 6.828481 26 C 7.155354 7.721690 8.096227 8.395789 8.118495 27 C 8.360344 8.825411 9.067414 9.361570 9.174835 28 C 8.658365 9.038493 9.058587 9.245176 9.130757 29 C 7.822660 8.191390 8.070053 8.127883 8.011519 30 C 6.521206 6.990980 6.966157 7.000429 6.782486 31 C 10.017858 10.326301 10.263065 10.451487 10.406346 32 H 5.664164 6.313779 7.002078 6.630670 5.798993 33 H 5.513596 6.103210 5.986534 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403373 3.725543 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171173 38 H 7.190538 7.817520 8.373577 8.754048 8.426588 39 H 9.207526 9.664825 9.977545 10.338982 10.161636 40 H 8.326659 8.617273 8.319274 8.282092 8.232149 41 H 5.995471 6.454601 6.286858 6.171629 5.937243 42 H 4.304575 5.236328 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306967 5.211397 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342574 9.050860 9.478892 10.911781 33 H 5.010790 6.458561 8.787053 8.609345 9.786121 34 H 2.952530 3.073434 4.322284 4.697473 6.032270 35 H 4.929625 5.373518 6.847106 6.424916 7.131650 36 H 1.084757 2.125538 4.475280 3.907789 4.939653 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894674 4.629250 3.402382 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475284 6.207026 7.351374 43 H 3.057996 4.073608 6.035687 6.087512 7.361237 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643860 12.776482 11.402043 33 H 11.074170 12.194520 12.175153 11.023475 9.775733 34 H 6.937785 8.214771 8.683275 7.987243 6.667046 35 H 8.197046 9.055441 8.979429 8.022993 7.045080 36 H 6.270535 7.329571 7.304653 6.205471 4.916334 37 H 2.911689 4.247269 5.289145 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390344 2.143764 1.082518 42 H 8.631805 9.740128 9.747507 8.640730 7.374739 43 H 8.487239 9.693057 9.916909 8.980126 7.666304 31 32 33 34 35 31 C 0.000000 32 H 15.054551 0.000000 33 H 13.461951 4.166375 0.000000 34 H 10.073587 5.610189 6.085545 0.000000 35 H 10.098256 8.024356 6.979206 4.187780 0.000000 36 H 8.618721 6.901069 4.882459 3.961573 5.184231 37 H 6.628427 9.736953 9.759678 5.032446 7.664700 38 H 4.579120 11.772933 11.295726 6.813348 8.525162 39 H 2.673591 14.052629 13.176770 8.982348 9.940557 40 H 2.673766 13.255370 11.196545 8.610452 8.216700 41 H 4.593569 10.783059 8.885527 6.287918 6.415618 42 H 11.050029 5.198644 2.576485 4.789561 6.248639 43 H 11.272323 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333142 4.693645 2.450829 0.000000 40 H 6.514091 6.336645 4.950902 4.297927 0.000000 41 H 4.097641 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882132 10.717032 8.887259 43 H 3.194339 6.906355 8.550961 10.577579 9.394378 41 42 43 41 H 0.000000 42 H 6.536304 0.000000 43 H 7.010065 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201960 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3977804305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000004 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2328 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2123. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2101 1820. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001003 0.000000073 -0.000000498 2 9 0.000000614 0.000001916 -0.000000468 3 9 0.000001300 -0.000000121 0.000000687 4 8 -0.000000438 0.000000005 -0.000000236 5 1 -0.000000396 0.000000060 -0.000000199 6 7 0.000000875 -0.000000128 0.000000445 7 7 0.000000054 -0.000000115 0.000000067 8 7 0.000000406 -0.000000412 0.000000353 9 7 -0.000000279 -0.000000243 -0.000000026 10 7 -0.000000623 -0.000000602 -0.000000184 11 6 0.000000355 0.000000040 0.000000183 12 6 0.000000916 -0.000000460 0.000000602 13 6 0.000000231 -0.000000666 0.000000395 14 6 0.000000015 -0.000000242 0.000000101 15 6 0.000000555 0.000000347 0.000000093 16 6 0.000000340 0.000000904 -0.000000184 17 6 0.000000743 0.000001362 -0.000000191 18 6 0.000001326 0.000001258 0.000000117 19 6 0.000001536 0.000000776 0.000000405 20 6 0.000001124 0.000000293 0.000000382 21 6 0.000000124 -0.000000237 0.000000158 22 6 -0.000000328 -0.000000138 -0.000000096 23 6 -0.000001141 0.000000071 -0.000000582 24 6 -0.000000745 -0.000000115 -0.000000278 25 6 -0.000000714 -0.000000208 -0.000000248 26 6 -0.000001160 -0.000000115 -0.000000546 27 6 -0.000001180 -0.000000255 -0.000000473 28 6 -0.000000679 -0.000000422 -0.000000198 29 6 -0.000000181 -0.000000456 0.000000052 30 6 -0.000000242 -0.000000459 0.000000024 31 6 -0.000000711 -0.000000401 0.000000101 32 1 0.000000192 0.000000319 -0.000000034 33 1 0.000001241 -0.000000662 0.000000851 34 1 -0.000000102 0.000000943 -0.000000427 35 1 0.000001524 0.000001584 0.000000098 36 1 0.000000365 -0.000000553 0.000000401 37 1 -0.000001579 0.000000167 -0.000000810 38 1 -0.000001562 0.000000036 -0.000000742 39 1 -0.000001531 -0.000000123 -0.000000658 40 1 0.000000156 -0.000000644 0.000000339 41 1 0.000000118 -0.000000491 0.000000254 42 1 0.000000602 -0.000000857 0.000000621 43 1 -0.000000116 -0.000001031 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001916 RMS 0.000000652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000016 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.05D-11 DEPred=-6.72D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 1.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.29018430D-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: 0.99964 0.00036 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 0.00000 0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 -0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 -0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 -0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 -0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 -0.00000 0.00000 0.00000 0.00000 2.86523 R19 2.05061 0.00000 0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 0.00000 -0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 -0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 0.00000 0.00000 2.54914 R30 2.05725 0.00000 -0.00000 0.00000 0.00000 2.05725 R31 2.51975 -0.00000 0.00000 0.00000 0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 -0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 0.00000 0.00000 2.00651 A24 2.12706 -0.00000 -0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 -0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 0.00000 0.00000 0.00000 0.00000 2.15129 A28 1.94684 0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 0.00000 -0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 0.00000 0.00000 2.09989 A34 2.10753 -0.00000 -0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 -0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 0.00000 0.00000 2.03454 A38 2.06163 -0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 -0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 0.00000 0.00000 0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 0.00000 0.00000 1.94075 A49 1.98896 -0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 -0.00000 -0.00000 2.19490 A51 2.09905 -0.00000 0.00000 0.00000 0.00000 2.09905 A52 1.93383 0.00000 0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 -0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 -0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 -0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 -0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 -0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81322 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 0.00000 0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 0.00000 0.00000 -3.14058 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 0.00000 0.00000 0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45041 0.00000 0.00000 0.00000 0.00000 2.45041 D42 -0.07508 -0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10046 -0.00000 -0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 -0.00000 -0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 -0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 -0.00000 -0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 -0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 -0.00000 -0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04262 D55 -2.52024 -0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 0.00000 -0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07980 0.00000 0.00000 0.00000 0.00000 -2.07980 D59 -0.21470 0.00000 0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 0.00000 0.00000 -2.56660 D61 2.31340 0.00000 -0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 -0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 0.00000 -0.25718 D72 2.69569 -0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 0.00000 0.00001 0.00001 -0.09141 D76 3.02309 0.00000 0.00000 0.00001 0.00001 3.02310 D77 1.24750 0.00000 0.00000 0.00001 0.00001 1.24750 D78 -1.92118 0.00000 0.00000 0.00001 0.00001 -1.92117 D79 -2.68799 0.00000 0.00000 0.00001 0.00001 -2.68798 D80 0.42653 0.00000 0.00000 0.00001 0.00001 0.42653 D81 0.00536 -0.00000 -0.00000 -0.00000 -0.00000 0.00536 D82 -3.13558 -0.00000 -0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14003 D84 -0.00091 -0.00000 0.00000 -0.00000 -0.00000 -0.00091 D85 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D86 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D87 -0.00063 0.00000 0.00000 -0.00000 -0.00000 -0.00063 D88 3.14095 0.00000 0.00000 -0.00000 -0.00000 3.14095 D89 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 -0.00000 0.00000 0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 -0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.807538D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732451 5.276435 7.318767 2 9 0 -1.124400 7.878712 3.771766 3 9 0 3.833939 9.718399 3.960073 4 8 0 3.139073 5.677521 4.877581 5 1 0 3.376411 5.429722 3.957976 6 7 0 5.319153 7.406063 0.969663 7 7 0 4.495494 6.001706 2.519267 8 7 0 4.997230 7.112995 3.110245 9 7 0 2.016843 7.547584 8.471756 10 7 0 -0.447697 9.373962 15.437938 11 6 0 4.708877 6.227694 1.237360 12 6 0 5.478513 7.936202 2.169395 13 6 0 4.933970 7.260240 4.555037 14 6 0 3.530278 6.987450 5.059166 15 6 0 2.380736 8.044584 4.920327 16 6 0 1.044458 7.520399 4.566185 17 6 0 0.090683 8.348039 4.105447 18 6 0 0.283316 9.778595 4.194136 19 6 0 1.558805 10.217525 4.182708 20 6 0 2.589548 9.395964 4.384076 21 6 0 3.039329 7.615316 6.291258 22 6 0 2.290203 6.928044 7.363105 23 6 0 1.089564 5.482288 8.895306 24 6 0 1.332993 6.743725 9.357240 25 6 0 0.942551 7.293527 10.668601 26 6 0 0.246948 6.522294 11.606551 27 6 0 -0.112744 7.051933 12.832782 28 6 0 0.221305 8.374065 13.142943 29 6 0 0.915939 9.154775 12.215116 30 6 0 1.270504 8.614385 10.990989 31 6 0 -0.148946 8.927360 14.412682 32 1 0 4.414245 5.518375 0.477274 33 1 0 5.925164 8.892201 2.399019 34 1 0 0.837593 6.466775 4.694185 35 1 0 -0.579334 10.398799 4.431502 36 1 0 3.646334 8.420480 6.691199 37 1 0 0.579836 4.667489 9.386907 38 1 0 -0.019741 5.495971 11.383291 39 1 0 -0.651404 6.446385 13.552226 40 1 0 1.174668 10.179407 12.455785 41 1 0 1.808504 9.212751 10.266863 42 1 0 5.278491 8.256950 4.810770 43 1 0 5.595316 6.522907 5.016539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245442 0.000000 3 F 5.952153 5.291978 0.000000 4 O 2.845847 4.923949 4.201589 0.000000 5 H 3.744465 5.127331 4.313013 0.981533 0.000000 6 N 7.596767 7.042340 4.061441 4.797127 4.075559 7 N 5.585305 6.055998 4.040715 2.739821 1.910339 8 N 5.634128 6.204698 2.977176 2.938845 2.485781 9 N 2.562885 5.662769 5.326308 4.204121 5.167976 10 N 9.352203 11.781055 12.255302 11.749457 12.726758 11 C 6.837216 6.570860 4.512616 4.002273 3.132727 12 C 6.900970 6.794804 3.014527 4.231890 3.728310 13 C 4.671553 6.140022 2.758006 2.414681 2.476543 14 C 3.356420 4.910985 2.959441 1.379104 1.913847 15 C 3.719602 3.692246 2.415687 2.485939 2.958884 16 C 3.617377 2.337399 3.602746 2.807238 3.190432 17 C 4.738732 1.344633 3.988858 4.125596 4.397081 18 C 5.668576 2.402002 3.558839 5.043932 5.341882 19 C 5.854861 3.583086 2.339856 4.857132 5.126134 20 C 5.130063 4.058372 1.353608 3.791088 4.065930 21 C 2.869506 4.873793 3.238640 2.400725 3.214755 22 C 1.743808 5.045889 4.663672 2.908990 3.875529 23 C 1.714979 6.074137 7.059232 4.514501 5.441476 24 C 2.543202 6.206810 6.650776 4.946318 5.920660 25 C 3.989234 7.223646 7.697043 6.400945 7.377665 26 C 4.705739 8.068725 9.030517 7.372725 8.335944 27 C 6.079597 9.154727 10.070319 8.703364 9.673053 28 C 6.767562 9.480256 9.959090 9.170656 10.148274 29 C 6.299400 8.779605 8.773718 8.418613 9.386709 30 C 4.984026 7.641593 7.564643 7.034947 8.002512 31 C 8.197106 10.736865 11.213660 10.596730 11.574217 32 H 7.352318 6.863050 5.486969 4.584113 3.633213 33 H 7.406520 7.253134 2.737282 4.923388 4.573319 34 H 3.017634 2.587245 4.482195 2.439953 2.839556 35 H 6.318170 2.661426 4.490231 6.026277 6.368977 36 H 3.733873 5.619297 3.029660 3.327213 4.060541 37 H 2.444696 6.689258 8.096382 5.282412 6.154277 38 H 4.431560 8.051897 9.369307 7.234316 8.165387 39 H 6.775511 9.896094 11.083040 9.497807 10.454976 40 H 7.123146 9.273138 8.914111 9.030783 9.980979 41 H 4.918500 7.250370 6.643318 6.581233 7.521416 42 H 5.267630 6.497661 2.224016 3.351869 3.512603 43 H 4.666442 6.967227 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630655 6.149583 0.000000 10 N 15.699050 14.237251 13.664963 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831069 15.431969 12 C 1.321287 2.197956 1.339590 7.200968 14.602786 13 C 3.608953 2.433214 1.453653 4.892124 12.323461 14 C 4.483229 2.890401 2.442540 3.774918 11.368317 15 C 4.964852 3.796135 3.315162 3.604452 10.972120 16 C 5.587581 4.290216 4.232038 4.024892 11.129116 17 C 6.169064 5.236755 5.156545 4.838954 11.391564 18 C 6.433178 5.900213 5.522791 5.126457 11.274803 19 C 5.689304 5.400398 4.755107 5.072900 11.463763 20 C 4.802985 4.316379 3.554085 4.522569 11.463560 21 C 5.793165 4.353398 3.768892 2.409281 9.945548 22 C 7.090779 5.402239 5.044703 1.299100 8.870261 23 C 9.187282 7.247347 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251754 1.377650 6.860313 25 C 10.641274 8.983532 8.579146 2.458612 5.385868 26 C 11.817432 10.044894 9.751991 3.743086 4.826393 27 C 13.052376 11.344930 10.983774 4.878459 3.505831 28 C 13.233058 11.694412 11.182790 5.072181 2.591208 29 C 12.202725 10.805765 10.184521 4.219928 3.506298 30 C 10.875595 9.433807 8.845834 2.835775 4.827477 31 C 14.592095 13.098993 12.550703 6.472174 1.157521 32 H 2.150505 2.099986 3.132925 8.589352 16.196465 33 H 2.149166 3.226977 2.128962 7.345823 14.520980 34 H 5.902432 4.280981 4.497671 4.102295 11.204104 35 H 7.465450 6.981758 6.606080 5.585089 11.054829 36 H 6.046763 4.896586 4.044461 2.566627 9.704414 37 H 10.040464 8.017294 8.055455 3.346257 7.734448 38 H 11.857314 9.960625 9.809590 4.102905 5.626911 39 H 13.960280 12.182548 11.890601 5.843231 3.488283 40 H 12.521948 11.278983 10.552439 4.848529 3.489133 41 H 10.100827 8.806587 8.111358 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954227 12.123269 43 H 4.151318 2.778062 2.083235 5.078775 12.379502 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720761 4.144345 2.695856 1.567882 0.000000 16 C 5.116653 5.057503 3.898219 2.589665 1.478453 17 C 5.835195 5.739914 4.984262 3.819894 2.449582 18 C 6.398204 5.872313 5.301032 4.368240 2.816614 19 C 5.875098 4.962053 4.502877 3.884361 2.437482 20 C 4.942804 3.921968 3.175982 2.672388 1.468807 21 C 5.500434 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177081 3.871060 2.617146 2.687383 23 C 8.502894 8.397765 6.064528 4.789423 4.902341 24 C 8.808821 8.382866 6.024530 4.833312 4.740906 25 C 10.211245 9.655283 7.301246 6.185125 5.972865 26 C 11.292287 10.882478 8.499211 7.339270 7.181644 27 C 12.584960 12.072776 9.697101 8.585155 8.355223 28 C 12.903028 12.175743 9.859105 8.844177 8.507827 29 C 11.977701 11.100383 8.854978 7.920839 7.522772 30 C 10.613764 9.797336 7.528357 6.552863 6.197598 31 C 14.299503 13.511061 11.215547 10.236611 9.863235 32 H 1.080588 3.137168 4.464567 4.892168 5.500692 33 H 3.150937 1.079889 2.879962 4.054620 4.431526 34 H 5.195541 5.483787 4.174836 2.766743 2.218538 35 H 7.454250 6.919467 6.345261 5.377748 3.813567 36 H 5.973413 4.902868 2.750881 2.174988 2.208851 37 H 9.268136 9.315256 7.001985 5.728584 5.882036 38 H 11.217628 11.003700 8.618407 7.404168 7.350349 39 H 13.432660 13.014003 10.621118 9.482156 9.287507 40 H 12.408051 11.373868 9.223649 8.393299 7.924342 41 H 9.942568 8.981511 6.797484 5.919171 5.502500 42 H 4.148686 2.668286 1.085139 2.174760 2.907591 43 H 3.892958 3.180767 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639014 3.742882 4.083296 3.661888 2.647708 22 C 3.118578 4.179307 4.711221 4.633633 3.880058 23 C 4.785104 5.670365 6.419446 6.697107 6.157760 24 C 4.862168 5.630141 6.080287 6.236510 5.774570 25 C 6.107482 6.701691 6.966265 7.141172 6.828477 26 C 7.155347 7.721679 8.096216 8.395782 8.118492 27 C 8.360335 8.825398 9.067401 9.361562 9.174830 28 C 8.658354 9.038477 9.058571 9.245165 9.130751 29 C 7.822649 8.191373 8.070036 8.127871 8.011512 30 C 6.521196 6.990966 6.966142 7.000419 6.782480 31 C 10.017847 10.326284 10.263047 10.451475 10.406339 32 H 5.664165 6.313780 7.002079 6.630669 5.798992 33 H 5.513597 6.103211 5.986534 4.899298 3.914149 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397046 4.403372 3.725543 2.718673 37 H 5.620883 6.455969 7.292201 7.671047 7.171174 38 H 7.190533 7.817512 8.373569 8.754044 8.426586 39 H 9.207517 9.664813 9.977533 10.338974 10.161631 40 H 8.326647 8.617254 8.319255 8.282078 8.232142 41 H 5.995460 6.454586 6.286843 6.171617 5.937237 42 H 4.304575 5.236327 5.258080 4.251397 2.951243 43 H 4.680611 5.870450 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615452 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447318 6.306968 5.211398 4.269123 2.794660 29 C 6.478488 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228348 32 H 6.331664 7.342574 9.050860 9.478891 10.911781 33 H 5.010790 6.458561 8.787052 8.609345 9.786122 34 H 2.952529 3.073432 4.322282 4.697468 6.032262 35 H 4.929624 5.373517 6.847105 6.424909 7.131637 36 H 1.084757 2.125539 4.475280 3.907790 4.939655 37 H 4.931716 3.482992 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932021 6.144197 5.894674 4.629250 3.402383 41 H 4.457820 3.726088 4.039109 2.673876 2.143523 42 H 2.759962 4.148527 6.475283 6.207027 7.351377 43 H 3.057996 4.073608 6.035688 6.087515 7.361242 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926232 13.247792 13.643859 12.776481 11.402042 33 H 11.074171 12.194521 12.175155 11.023477 9.775735 34 H 6.937777 8.214762 8.683264 7.987233 6.667037 35 H 8.197034 9.055425 8.979408 8.022971 7.045062 36 H 6.270536 7.329573 7.304655 6.205474 4.916336 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631808 9.740132 9.747511 8.640734 7.374742 43 H 8.487244 9.693063 9.916916 8.980134 7.666311 31 32 33 34 35 31 C 0.000000 32 H 15.054550 0.000000 33 H 13.461953 4.166375 0.000000 34 H 10.073576 5.610190 6.085545 0.000000 35 H 10.098234 8.024356 6.979207 4.187780 0.000000 36 H 8.618723 6.901069 4.882458 3.961572 5.184231 37 H 6.628427 9.736953 9.759678 5.032445 7.664700 38 H 4.579120 11.772932 11.295726 6.813342 8.525153 39 H 2.673591 14.052628 13.176771 8.982339 9.940541 40 H 2.673766 13.255368 11.196547 8.610441 8.216676 41 H 4.593569 10.783058 8.885528 6.287909 6.415599 42 H 11.050034 5.198643 2.576485 4.789561 6.248638 43 H 11.272331 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633897 2.243084 0.000000 39 H 8.333144 4.693645 2.450829 0.000000 40 H 6.514093 6.336645 4.950902 4.297927 0.000000 41 H 4.097644 4.789923 4.289913 4.949499 2.475389 42 H 2.495334 7.476806 8.882134 10.717035 8.887264 43 H 3.194339 6.906355 8.550965 10.577585 9.394387 41 42 43 41 H 0.000000 42 H 6.536307 0.000000 43 H 7.010072 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201963 0.0637638 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3979942648 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 397. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2068 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 397. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2333 1819. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001033 0.000000104 -0.000000525 2 9 0.000000691 0.000001941 -0.000000471 3 9 0.000001263 -0.000000145 0.000000701 4 8 -0.000000456 -0.000000019 -0.000000178 5 1 -0.000000398 0.000000080 -0.000000222 6 7 0.000000898 -0.000000177 0.000000489 7 7 0.000000081 -0.000000089 0.000000073 8 7 0.000000394 -0.000000439 0.000000362 9 7 -0.000000236 -0.000000239 0.000000018 10 7 -0.000000614 -0.000000568 -0.000000038 11 6 0.000000371 0.000000036 0.000000132 12 6 0.000000868 -0.000000409 0.000000604 13 6 0.000000251 -0.000000668 0.000000362 14 6 0.000000106 -0.000000217 0.000000087 15 6 0.000000508 0.000000346 0.000000176 16 6 0.000000327 0.000000879 -0.000000191 17 6 0.000000648 0.000001368 -0.000000229 18 6 0.000001335 0.000001291 0.000000084 19 6 0.000001515 0.000000647 0.000000411 20 6 0.000001206 0.000000413 0.000000396 21 6 0.000000108 -0.000000226 0.000000132 22 6 -0.000000372 -0.000000142 -0.000000109 23 6 -0.000001202 0.000000068 -0.000000565 24 6 -0.000000719 -0.000000143 -0.000000310 25 6 -0.000000733 -0.000000223 -0.000000256 26 6 -0.000001195 -0.000000103 -0.000000512 27 6 -0.000001169 -0.000000247 -0.000000484 28 6 -0.000000660 -0.000000403 -0.000000169 29 6 -0.000000185 -0.000000501 0.000000072 30 6 -0.000000240 -0.000000406 0.000000053 31 6 -0.000000688 -0.000000473 -0.000000125 32 1 0.000000205 0.000000299 -0.000000033 33 1 0.000001247 -0.000000659 0.000000844 34 1 -0.000000101 0.000000921 -0.000000420 35 1 0.000001517 0.000001583 0.000000087 36 1 0.000000375 -0.000000555 0.000000393 37 1 -0.000001572 0.000000180 -0.000000812 38 1 -0.000001572 0.000000042 -0.000000749 39 1 -0.000001525 -0.000000119 -0.000000662 40 1 0.000000173 -0.000000651 0.000000347 41 1 0.000000117 -0.000000496 0.000000260 42 1 0.000000606 -0.000000859 0.000000628 43 1 -0.000000141 -0.000001020 0.000000349 ------------------------------------------------------------------- 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 0.000000168 RMS 0.000000039 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.23636505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.81178881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 0.00000 0.00000 2.60613 R7 2.55823 -0.00000 0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 0.00000 0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 -0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 -0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 0.00000 0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 0.00000 0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 -0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 -0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 0.00000 0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 -0.00000 0.00000 -0.00000 -0.00000 2.73290 R29 2.54914 0.00000 0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 -0.00000 2.05725 R31 2.51975 -0.00000 0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 -0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 0.00000 0.00000 2.04793 R43 2.64081 0.00000 0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 0.00000 0.00000 1.55364 A2 1.86980 -0.00000 0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A7 2.28029 -0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 0.00000 0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 -0.00000 0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 -0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 -0.00000 0.00000 0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 0.00000 0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 -0.00000 0.00000 0.00000 0.00000 2.12707 A25 2.10823 -0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 -0.00000 0.00000 0.00000 0.00000 1.94684 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 -0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 -0.00000 0.00000 0.00000 0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 -0.00000 2.09989 A34 2.10753 0.00000 0.00000 -0.00000 -0.00000 2.10753 A35 2.07242 0.00000 0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 0.00000 0.00000 2.08692 A37 2.03454 -0.00000 0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 -0.00000 0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 0.00000 0.00000 -0.00000 -0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 0.00000 0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 0.00000 0.00000 0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 -0.00000 1.94075 A49 1.98896 -0.00000 0.00000 -0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 0.00000 0.00000 2.19490 A51 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09904 A52 1.93383 -0.00000 0.00000 -0.00000 -0.00000 1.93382 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 0.00000 0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 -0.00000 0.00000 -0.00000 -0.00000 2.07771 A57 2.21204 0.00000 0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 -0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 0.00000 0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 -0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 0.00000 0.00000 2.09530 A70 2.09019 -0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 -0.00000 2.09367 A72 2.09933 0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 0.00000 0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 -0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 0.00000 0.00001 0.00001 3.13999 D5 -0.81322 -0.00000 0.00000 -0.00000 -0.00000 -0.81323 D6 1.73369 -0.00000 0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 0.00000 0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 0.00000 0.00000 -0.00000 -0.00000 3.12651 D14 0.00524 -0.00000 0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 0.00000 0.00000 -3.12955 D19 0.01006 -0.00000 0.00000 0.00000 0.00000 0.01007 D20 -0.87105 -0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 -0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 -0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 -0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09527 -0.00000 0.00000 -0.00000 -0.00000 0.09526 D25 -1.97484 0.00000 0.00000 -0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 0.00000 -0.00000 -0.00000 0.00161 D29 -3.14058 -0.00000 0.00000 -0.00001 -0.00001 -3.14059 D30 1.14989 -0.00000 0.00000 0.00000 0.00000 1.14989 D31 -1.35012 -0.00000 0.00000 0.00000 0.00000 -1.35012 D32 -2.65867 -0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 -0.00000 0.00000 0.00000 0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 -0.00000 0.00000 0.00000 0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 0.00000 -0.00001 -0.00001 -0.03823 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45041 0.00000 0.00000 -0.00001 -0.00001 2.45040 D42 -0.07508 0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10046 -0.00000 0.00000 0.00001 0.00001 0.10047 D44 2.67369 -0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 0.00001 0.00001 -2.36162 D46 0.21161 -0.00000 0.00000 0.00000 0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00001 0.00001 -2.85304 D48 0.30299 0.00000 0.00000 0.00001 0.00001 0.30299 D49 -0.25772 0.00000 0.00000 0.00000 0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00001 0.00001 2.32128 D52 -0.80588 0.00000 0.00000 0.00001 0.00001 -0.80588 D53 0.03128 -0.00000 0.00000 -0.00001 -0.00001 0.03127 D54 3.04262 -0.00000 0.00000 -0.00001 -0.00001 3.04261 D55 -2.52024 0.00000 0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 0.00000 -0.00000 -0.00000 0.49109 D57 1.19205 -0.00000 0.00000 -0.00001 -0.00001 1.19204 D58 -2.07980 -0.00000 0.00000 -0.00001 -0.00001 -2.07981 D59 -0.21470 -0.00000 0.00000 -0.00000 -0.00000 -0.21470 D60 -2.56660 -0.00000 0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 -0.00000 0.00000 0.00000 0.00000 2.31341 D62 -0.03850 -0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13317 D64 -0.20397 -0.00000 0.00000 -0.00000 -0.00000 -0.20397 D65 -0.02300 -0.00000 0.00000 -0.00000 -0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 0.00000 0.00000 0.00000 0.00000 -2.84882 D68 0.46908 0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 0.00000 -0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 -0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 0.00000 0.00000 -0.25718 D72 2.69569 0.00000 0.00000 0.00000 0.00000 2.69569 D73 2.76664 -0.00000 0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 -0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09141 -0.00000 0.00000 -0.00003 -0.00003 -0.09145 D76 3.02310 -0.00000 0.00000 -0.00003 -0.00003 3.02307 D77 1.24750 -0.00000 0.00000 -0.00003 -0.00003 1.24747 D78 -1.92117 -0.00000 0.00000 -0.00003 -0.00003 -1.92120 D79 -2.68798 -0.00000 0.00000 -0.00003 -0.00003 -2.68801 D80 0.42653 -0.00000 0.00000 -0.00003 -0.00003 0.42651 D81 0.00536 0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 0.00000 0.00000 0.00001 0.00001 -3.13557 D83 3.14003 -0.00000 0.00000 -0.00001 -0.00001 3.14002 D84 -0.00091 0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D86 0.00004 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D87 -0.00063 -0.00000 0.00000 -0.00005 -0.00005 -0.00068 D88 3.14095 -0.00000 0.00000 -0.00005 -0.00005 3.14090 D89 -3.14148 -0.00000 0.00000 -0.00001 -0.00001 -3.14149 D90 0.00029 -0.00000 0.00000 -0.00001 -0.00001 0.00029 D91 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D92 -3.14129 0.00000 0.00000 -0.00001 -0.00001 -3.14129 D93 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14145 D94 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 0.00000 0.00000 -0.00024 D98 3.14149 0.00000 0.00000 0.00000 0.00000 3.14149 D99 3.14117 -0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D105 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D106 3.14157 0.00000 0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D108 -0.00023 -0.00000 0.00000 -0.00000 -0.00000 -0.00023 D109 -0.00025 -0.00000 0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.967556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732406 5.276458 7.318754 2 9 0 -1.124400 7.878656 3.771687 3 9 0 3.833912 9.718408 3.960066 4 8 0 3.139080 5.677530 4.877594 5 1 0 3.376428 5.429727 3.957993 6 7 0 5.319185 7.406062 0.969686 7 7 0 4.495525 6.001709 2.519292 8 7 0 4.997241 7.113009 3.110267 9 7 0 2.016821 7.547598 8.471755 10 7 0 -0.447605 9.373930 15.437989 11 6 0 4.708921 6.227688 1.237386 12 6 0 5.478525 7.936214 2.169415 13 6 0 4.933962 7.260265 4.555057 14 6 0 3.530267 6.987466 5.059171 15 6 0 2.380713 8.044584 4.920310 16 6 0 1.044447 7.520379 4.566151 17 6 0 0.090671 8.348002 4.105386 18 6 0 0.283283 9.778561 4.194063 19 6 0 1.558767 10.217507 4.182655 20 6 0 2.589517 9.395962 4.384050 21 6 0 3.039295 7.615336 6.291252 22 6 0 2.290170 6.928063 7.363099 23 6 0 1.089527 5.482307 8.895298 24 6 0 1.332970 6.743739 9.357238 25 6 0 0.942546 7.293534 10.668607 26 6 0 0.246895 6.522316 11.606536 27 6 0 -0.112773 7.051946 12.832777 28 6 0 0.221347 8.374052 13.142971 29 6 0 0.916026 9.154747 12.215165 30 6 0 1.270568 8.614367 10.991027 31 6 0 -0.148877 8.927337 14.412723 32 1 0 4.414306 5.518359 0.477303 33 1 0 5.925163 8.892220 2.399036 34 1 0 0.837593 6.466754 4.694157 35 1 0 -0.579379 10.398757 4.431407 36 1 0 3.646286 8.420510 6.691193 37 1 0 0.579801 4.667507 9.386899 38 1 0 -0.019852 5.496015 11.383249 39 1 0 -0.651470 6.446411 13.552204 40 1 0 1.174810 10.179359 12.455859 41 1 0 1.808603 9.212721 10.266917 42 1 0 5.278470 8.256982 4.810785 43 1 0 5.595310 6.522944 5.016574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245423 0.000000 3 F 5.952146 5.291978 0.000000 4 O 2.845848 4.923946 4.201589 0.000000 5 H 3.744465 5.127321 4.313013 0.981533 0.000000 6 N 7.596767 7.042325 4.061447 4.797127 4.075559 7 N 5.585307 6.055988 4.040720 2.739822 1.910341 8 N 5.634132 6.204690 2.977180 2.938845 2.485782 9 N 2.562885 5.662818 5.326310 4.204118 5.167974 10 N 9.352203 11.781193 12.255316 11.749452 12.726755 11 C 6.837216 6.570845 4.512622 4.002274 3.132728 12 C 6.900972 6.794793 3.014531 4.231890 3.728310 13 C 4.671561 6.140019 2.758005 2.414681 2.476544 14 C 3.356422 4.910984 2.959439 1.379105 1.913847 15 C 3.719592 3.692246 2.415687 2.485939 2.958882 16 C 3.617360 2.337399 3.602746 2.807236 3.190426 17 C 4.738714 1.344633 3.988858 4.125593 4.397074 18 C 5.668561 2.402002 3.558839 5.043931 5.341876 19 C 5.854847 3.583086 2.339856 4.857130 5.126129 20 C 5.130053 4.058372 1.353608 3.791087 4.065929 21 C 2.869507 4.873797 3.238636 2.400724 3.214754 22 C 1.743808 5.045905 4.663668 2.908988 3.875528 23 C 1.714980 6.074154 7.059229 4.514501 5.441476 24 C 2.543202 6.206857 6.650777 4.946316 5.920658 25 C 3.989234 7.223721 7.697048 6.400942 7.377662 26 C 4.705738 8.068765 9.030515 7.372723 8.335942 27 C 6.079596 9.154791 10.070321 8.703362 9.673051 28 C 6.767562 9.480370 9.959100 9.170652 10.148272 29 C 6.299400 8.779753 8.773735 8.418607 9.386705 30 C 4.984026 7.641728 7.564658 7.034941 8.002508 31 C 8.197105 10.736993 11.213672 10.596725 11.574214 32 H 7.352317 6.863034 5.486976 4.584114 3.633214 33 H 7.406523 7.253125 2.737286 4.923388 4.573320 34 H 3.017616 2.587245 4.482195 2.439952 2.839551 35 H 6.318154 2.661426 4.490231 6.026276 6.368971 36 H 3.733877 5.619303 3.029653 3.327212 4.060540 37 H 2.444696 6.689273 8.096379 5.282412 6.154277 38 H 4.431560 8.051887 9.369298 7.234316 8.165386 39 H 6.775511 9.896136 11.083038 9.497805 10.454975 40 H 7.123146 9.273319 8.914135 9.030776 9.980975 41 H 4.918499 7.250535 6.643340 6.581226 7.521412 42 H 5.267638 6.497661 2.224014 3.351869 3.512604 43 H 4.666454 6.967223 3.798648 2.601367 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149580 0.000000 10 N 15.699050 14.237245 13.664950 7.611656 0.000000 11 C 1.353754 1.319048 2.091556 7.831071 15.431971 12 C 1.321287 2.197956 1.339590 7.200966 14.602777 13 C 3.608953 2.433214 1.453653 4.892116 12.323435 14 C 4.483229 2.890402 2.442540 3.774917 11.368313 15 C 4.964853 3.796138 3.315164 3.604466 10.972151 16 C 5.587576 4.290213 4.232036 4.024922 11.129184 17 C 6.169054 5.236748 5.156540 4.838996 11.391671 18 C 6.433169 5.900208 5.522788 5.126499 11.274919 19 C 5.689300 5.400396 4.755105 5.072929 11.463843 20 C 4.802986 4.316381 3.554087 4.522584 11.463602 21 C 5.793165 4.353399 3.768893 2.409281 9.945548 22 C 7.090779 5.402239 5.044702 1.299100 8.870261 23 C 9.187282 7.247348 7.169100 2.303191 7.766229 24 C 9.310188 7.570328 7.251751 1.377650 6.860313 25 C 10.641274 8.983530 8.579141 2.458612 5.385868 26 C 11.817432 10.044894 9.751989 3.743086 4.826393 27 C 13.052376 11.344928 10.983769 4.878458 3.505831 28 C 13.233058 11.694408 11.182779 5.072180 2.591208 29 C 12.202725 10.805758 10.184507 4.219928 3.506299 30 C 10.875595 9.433802 8.845821 2.835775 4.827477 31 C 14.592095 13.098988 12.550691 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196473 33 H 2.149166 3.226977 2.128962 7.345820 14.520969 34 H 5.902428 4.280978 4.497669 4.102322 11.204166 35 H 7.465440 6.981753 6.606077 5.585139 11.054976 36 H 6.046762 4.896587 4.044462 2.566619 9.704401 37 H 10.040464 8.017295 8.055456 3.346257 7.734447 38 H 11.857314 9.960627 9.809593 4.102905 5.626911 39 H 13.960280 12.182548 11.890599 5.843231 3.488282 40 H 12.521949 11.278975 10.552421 4.848529 3.489133 41 H 10.100827 8.806579 8.111340 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954219 12.123241 43 H 4.151318 2.778062 2.083235 5.078758 12.379453 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720763 4.144347 2.695858 1.567883 0.000000 16 C 5.116649 5.057500 3.898218 2.589665 1.478453 17 C 5.835185 5.739906 4.984260 3.819893 2.449583 18 C 6.398196 5.872306 5.301032 4.368241 2.816615 19 C 5.875094 4.962049 4.502877 3.884360 2.437482 20 C 4.942806 3.921969 3.175983 2.672387 1.468807 21 C 5.500435 4.800245 2.594266 1.467412 1.580338 22 C 6.623084 6.177081 3.871059 2.617146 2.687384 23 C 8.502895 8.397765 6.064528 4.789424 4.902341 24 C 8.808822 8.382864 6.024523 4.833311 4.740916 25 C 10.211246 9.655279 7.301233 6.185123 5.972882 26 C 11.292287 10.882477 8.499207 7.339270 7.181649 27 C 12.584961 12.072773 9.697092 8.585153 8.355234 28 C 12.903029 12.175737 9.859084 8.844173 8.507853 29 C 11.977702 11.100374 8.854949 7.920834 7.522810 30 C 10.613765 9.797327 7.528330 6.552859 6.197634 31 C 14.299504 13.511054 11.215523 10.236608 9.863264 32 H 1.080588 3.137168 4.464567 4.892168 5.500694 33 H 3.150937 1.079888 2.879963 4.054619 4.431528 34 H 5.195537 5.483784 4.174835 2.766744 2.218539 35 H 7.454241 6.919460 6.345262 5.377749 3.813568 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728585 5.882036 38 H 11.217628 11.003702 8.618414 7.404170 7.350339 39 H 13.432661 13.014002 10.621114 9.482156 9.287512 40 H 12.408054 11.373856 9.223611 8.393292 7.924390 41 H 9.942570 8.981500 6.797447 5.919164 5.502550 42 H 4.148687 2.668286 1.085139 2.174760 2.907595 43 H 3.892958 3.180768 1.092713 2.117073 3.557850 16 17 18 19 20 16 C 0.000000 17 C 1.344230 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639016 3.742886 4.083301 3.661890 2.647707 22 C 3.118586 4.179320 4.711233 4.633640 3.880060 23 C 4.785111 5.670377 6.419457 6.697112 6.157761 24 C 4.862194 5.630179 6.080325 6.236534 5.774581 25 C 6.107521 6.701751 6.966327 7.141213 6.828498 26 C 7.155364 7.721708 8.096246 8.395799 8.118498 27 C 8.360365 8.825447 9.067451 9.361594 9.174845 28 C 8.658412 9.038568 9.058666 9.245231 9.130785 29 C 7.822727 8.191493 8.070166 8.127963 8.011561 30 C 6.521270 6.991077 6.966261 7.000503 6.782526 31 C 10.017911 10.326384 10.263155 10.451549 10.406377 32 H 5.664160 6.313770 7.002070 6.630665 5.798994 33 H 5.513594 6.103205 5.986529 4.899295 3.914151 34 H 1.081342 2.107994 3.394911 3.853553 3.427195 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477874 4.397051 4.403379 3.725546 2.718672 37 H 5.620888 6.455979 7.292210 7.671051 7.171174 38 H 7.190522 7.817502 8.373558 8.754032 8.426576 39 H 9.207535 9.664843 9.977564 10.338992 10.161638 40 H 8.326744 8.617403 8.319419 8.282197 8.232206 41 H 5.995556 6.454727 6.286997 6.171731 5.937300 42 H 4.304576 5.236328 5.258083 4.251399 2.951245 43 H 4.680610 5.870448 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477291 0.000000 23 C 3.890046 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864273 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406023 3.776843 2.419854 28 C 7.447317 6.306967 5.211397 4.269122 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342575 9.050861 9.478893 10.911784 33 H 5.010791 6.458562 8.787053 8.609343 9.786117 34 H 2.952532 3.073440 4.322290 4.697493 6.032299 35 H 4.929631 5.373532 6.847120 6.424955 7.131714 36 H 1.084757 2.125537 4.475280 3.907786 4.939647 37 H 4.931717 3.482993 1.079533 2.208819 2.944550 38 H 6.307006 4.852686 2.724116 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144198 5.894673 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759964 4.148526 6.475284 6.207021 7.351364 43 H 3.057996 4.073605 6.035686 6.087500 7.361216 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926234 13.247795 13.643864 12.776489 11.402049 33 H 11.074169 12.194517 12.175146 11.023464 9.775723 34 H 6.937794 8.214791 8.683318 7.987303 6.667104 35 H 8.197072 9.055490 8.979529 8.023134 7.045208 36 H 6.270534 7.329567 7.304643 6.205456 4.916319 37 H 2.911689 4.247268 5.289144 5.314834 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865783 3.390345 2.143764 1.082517 42 H 8.631804 9.740122 9.747488 8.640702 7.374713 43 H 8.487234 9.693044 9.916875 8.980078 7.666259 31 32 33 34 35 31 C 0.000000 32 H 15.054557 0.000000 33 H 13.461942 4.166375 0.000000 34 H 10.073635 5.610186 6.085544 0.000000 35 H 10.098370 8.024345 6.979202 4.187780 0.000000 36 H 8.618710 6.901069 4.882459 3.961575 5.184240 37 H 6.628426 9.736954 9.759679 5.032451 7.664713 38 H 4.579120 11.772931 11.295729 6.813332 8.525143 39 H 2.673591 14.052630 13.176769 8.982356 9.940582 40 H 2.673766 13.255379 11.196530 8.610527 8.216882 41 H 4.593569 10.783067 8.885513 6.287993 6.415787 42 H 11.050008 5.198644 2.576485 4.789562 6.248642 43 H 11.272285 4.796763 3.545953 4.768960 7.313764 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633900 2.243083 0.000000 39 H 8.333142 4.693644 2.450829 0.000000 40 H 6.514071 6.336645 4.950902 4.297927 0.000000 41 H 4.097619 4.789922 4.289912 4.949499 2.475389 42 H 2.495335 7.476807 8.882141 10.717031 8.887222 43 H 3.194339 6.906353 8.550975 10.577575 9.394315 41 42 43 41 H 0.000000 42 H 6.536267 0.000000 43 H 7.010004 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201946 0.0637635 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3967012480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000005 -0.000013 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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2162. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3291 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2162. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2746 1230. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000001052 -0.000000020 -0.000000469 2 9 0.000000494 0.000001845 -0.000000476 3 9 0.000001389 -0.000000067 0.000000671 4 8 -0.000000375 0.000000037 -0.000000430 5 1 -0.000000390 0.000000016 -0.000000106 6 7 0.000000909 0.000000010 0.000000227 7 7 0.000000020 -0.000000094 0.000000076 8 7 0.000000364 -0.000000362 0.000000258 9 7 -0.000000250 -0.000000295 -0.000000047 10 7 -0.000000584 -0.000000708 -0.000000492 11 6 0.000000348 -0.000000042 0.000000414 12 6 0.000000946 -0.000000615 0.000000706 13 6 0.000000162 -0.000000652 0.000000431 14 6 -0.000000216 -0.000000363 0.000000135 15 6 0.000000714 0.000000370 -0.000000071 16 6 0.000000277 0.000001007 -0.000000144 17 6 0.000000964 0.000001309 -0.000000142 18 6 0.000001350 0.000001226 0.000000158 19 6 0.000001461 0.000001007 0.000000359 20 6 0.000000994 0.000000076 0.000000401 21 6 0.000000152 -0.000000251 0.000000292 22 6 -0.000000241 -0.000000097 -0.000000082 23 6 -0.000001019 0.000000135 -0.000000668 24 6 -0.000000795 -0.000000070 -0.000000241 25 6 -0.000000691 -0.000000147 -0.000000222 26 6 -0.000001096 -0.000000091 -0.000000640 27 6 -0.000001171 -0.000000080 -0.000000348 28 6 -0.000000728 -0.000000489 -0.000000222 29 6 -0.000000228 -0.000000406 0.000000177 30 6 -0.000000286 -0.000000639 -0.000000021 31 6 -0.000000716 -0.000000326 0.000000356 32 1 0.000000192 0.000000356 -0.000000057 33 1 0.000001210 -0.000000645 0.000000868 34 1 -0.000000086 0.000000977 -0.000000463 35 1 0.000001557 0.000001595 0.000000116 36 1 0.000000321 -0.000000514 0.000000413 37 1 -0.000001608 0.000000148 -0.000000825 38 1 -0.000001564 0.000000009 -0.000000736 39 1 -0.000001517 -0.000000119 -0.000000668 40 1 0.000000124 -0.000000671 0.000000322 41 1 0.000000122 -0.000000461 0.000000220 42 1 0.000000588 -0.000000839 0.000000622 43 1 -0.000000045 -0.000001058 0.000000347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001845 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 0.000000437 RMS 0.000000061 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= -3.18D-12 DEPred=-1.97D-11 R= 1.62D-01 Trust test= 1.62D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.10144557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39523 0.60477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002595 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 0.00000 0.00000 -0.00000 0.00000 3.29532 R2 3.24084 -0.00000 -0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 0.00000 -0.00000 0.00000 2.54099 R4 2.55795 0.00000 0.00000 -0.00000 0.00000 2.55795 R5 1.85483 -0.00000 -0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 0.00000 -0.00000 0.00000 -0.00000 2.60613 R7 2.55823 0.00000 0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 -0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 -0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 -0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 -0.00000 0.00000 -0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 -0.00000 -0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 -0.00000 -0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 -0.00000 2.86523 R19 2.05061 0.00000 0.00000 -0.00000 0.00000 2.05061 R20 2.06493 0.00000 0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 -0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 0.00000 -0.00000 0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 -0.00000 0.00000 -0.00000 2.79387 R24 2.77564 -0.00000 -0.00000 0.00000 -0.00000 2.77564 R25 2.98641 0.00000 0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 -0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 0.00000 -0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 -0.00000 0.00000 -0.00000 0.00000 2.54914 R30 2.05725 -0.00000 0.00000 0.00000 0.00000 2.05725 R31 2.51975 0.00000 0.00000 -0.00000 0.00000 2.51975 R32 2.79167 -0.00000 -0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 0.00000 -0.00000 -0.00000 -0.00000 2.04989 R34 2.57992 0.00000 0.00000 -0.00000 0.00000 2.57992 R35 2.04002 0.00000 0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 0.00000 -0.00000 0.00000 2.78656 R37 2.64455 -0.00000 -0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 -0.00000 -0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 0.00000 0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 -0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 -0.00000 0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 0.00000 0.00000 2.64081 R44 2.70928 0.00000 0.00000 0.00000 0.00000 2.70928 R45 2.61591 0.00000 0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 -0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 0.00000 0.00000 0.00000 2.04566 A1 1.55364 -0.00000 -0.00000 0.00000 -0.00000 1.55364 A2 1.86980 0.00000 0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 -0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 -0.00000 -0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A7 2.28029 -0.00000 0.00000 0.00000 0.00000 2.28029 A8 1.95487 0.00000 0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 -0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 -0.00000 0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 -0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 -0.00000 0.00000 -0.00000 1.93107 A16 1.88962 0.00000 -0.00000 0.00000 -0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 -0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 -0.00000 0.00000 -0.00000 1.90508 A21 1.97113 -0.00000 0.00000 0.00000 0.00000 1.97113 A22 2.00511 0.00000 0.00000 -0.00000 0.00000 2.00511 A23 2.00651 0.00000 0.00000 -0.00000 0.00000 2.00651 A24 2.12707 -0.00000 -0.00000 0.00000 -0.00000 2.12707 A25 2.10823 -0.00000 -0.00000 0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 0.00000 0.00000 0.00000 2.03178 A27 2.15129 0.00000 0.00000 -0.00000 0.00000 2.15129 A28 1.94684 -0.00000 -0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 -0.00000 0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 -0.00000 -0.00000 2.10294 A31 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 -0.00000 0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 0.00000 -0.00000 0.00000 2.09989 A34 2.10753 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 0.00000 0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 -0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 0.00000 0.00000 -0.00000 0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 -0.00000 -0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 -0.00000 0.00000 -0.00000 2.12841 A41 2.05354 -0.00000 0.00000 -0.00000 0.00000 2.05354 A42 2.11365 -0.00000 -0.00000 0.00000 -0.00000 2.11365 A43 2.10845 0.00000 0.00000 0.00000 0.00000 2.10845 A44 2.18928 -0.00000 0.00000 0.00000 0.00000 2.18928 A45 2.02633 0.00000 0.00000 -0.00000 0.00000 2.02633 A46 2.14653 0.00000 -0.00000 0.00000 -0.00000 2.14653 A47 1.92988 -0.00000 -0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 0.00000 -0.00000 0.00000 1.94075 A49 1.98896 0.00000 0.00000 -0.00000 0.00000 1.98896 A50 2.19490 0.00000 -0.00000 0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 0.00000 -0.00000 0.00000 2.09904 A52 1.93382 0.00000 0.00000 -0.00000 0.00000 1.93382 A53 2.10021 -0.00000 -0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 -0.00000 0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 -0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 0.00000 0.00000 -0.00000 0.00000 2.07771 A57 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 0.00000 0.00000 0.00000 2.12020 A59 2.08866 -0.00000 0.00000 -0.00000 0.00000 2.08866 A60 2.07433 -0.00000 -0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 0.00000 0.00000 0.00000 0.00000 2.10874 A62 2.10156 0.00000 0.00000 0.00000 0.00000 2.10156 A63 2.07289 -0.00000 -0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 0.00000 -0.00000 0.00000 2.09031 A65 2.09877 -0.00000 -0.00000 0.00000 -0.00000 2.09877 A66 2.09410 -0.00000 0.00000 -0.00000 0.00000 2.09410 A67 2.09398 -0.00000 -0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A69 2.09530 0.00000 -0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 -0.00000 -0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 -0.00000 0.00000 -0.00000 0.00000 2.09367 A72 2.09933 0.00000 -0.00000 0.00000 -0.00000 2.09933 A73 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 0.00000 0.00000 0.00000 2.07643 A75 2.09792 -0.00000 -0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 A77 3.14184 -0.00000 -0.00000 0.00000 -0.00000 3.14184 D1 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 0.00000 0.00000 -0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 -0.00000 -0.00000 -0.00000 3.13999 D5 -0.81323 0.00000 0.00000 0.00000 0.00000 -0.81322 D6 1.73369 -0.00000 0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D9 3.13398 -0.00000 -0.00000 0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 -0.00000 0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 0.00000 -0.00000 0.00000 -3.13183 D12 -0.00009 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 D13 3.12651 -0.00000 0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 -0.00000 -0.00000 -0.00000 0.00524 D15 -3.13693 0.00000 0.00000 -0.00000 0.00000 -3.13693 D16 -0.00507 0.00000 0.00000 -0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 -0.00000 -0.00000 -0.00000 3.13455 D18 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12956 D19 0.01007 -0.00000 -0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 0.00000 0.00000 -0.00000 -0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 -0.00000 -0.00000 -3.02768 D22 1.18540 0.00000 0.00000 -0.00000 -0.00000 1.18540 D23 2.25190 0.00000 0.00000 -0.00000 -0.00000 2.25190 D24 0.09526 0.00000 0.00000 -0.00000 0.00000 0.09527 D25 -1.97484 0.00000 0.00000 -0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 -0.00000 -0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 0.00000 -0.00000 0.00000 0.00161 D29 -3.14059 0.00000 0.00000 -0.00000 0.00000 -3.14059 D30 1.14989 0.00000 -0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 -0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 -0.00000 -0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 -0.00000 -0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 -0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 0.00000 -0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 -0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 -0.00000 -0.00000 -0.00000 1.55102 D39 -0.03823 0.00000 0.00000 -0.00000 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 -0.00000 -0.00000 -2.56371 D41 2.45040 -0.00000 0.00000 -0.00000 0.00000 2.45040 D42 -0.07508 -0.00000 0.00000 -0.00000 -0.00000 -0.07508 D43 0.10047 0.00000 -0.00000 0.00000 -0.00000 0.10047 D44 2.67369 0.00000 0.00000 0.00000 0.00000 2.67369 D45 -2.36162 0.00000 -0.00000 0.00000 -0.00000 -2.36162 D46 0.21161 0.00000 -0.00000 0.00000 0.00000 0.21161 D47 -2.85304 -0.00000 -0.00000 0.00000 -0.00000 -2.85304 D48 0.30299 -0.00000 -0.00000 -0.00000 -0.00000 0.30299 D49 -0.25772 -0.00000 -0.00000 0.00000 -0.00000 -0.25772 D50 2.89831 0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32128 -0.00000 -0.00000 -0.00000 -0.00000 2.32128 D52 -0.80588 -0.00000 -0.00000 -0.00000 -0.00000 -0.80588 D53 0.03127 -0.00000 0.00000 -0.00000 0.00000 0.03128 D54 3.04261 0.00000 0.00000 0.00000 0.00000 3.04261 D55 -2.52024 -0.00000 0.00000 -0.00000 0.00000 -2.52024 D56 0.49109 0.00000 0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 0.00000 -0.00000 0.00000 1.19204 D58 -2.07981 0.00000 0.00000 -0.00000 0.00000 -2.07981 D59 -0.21470 0.00000 0.00000 -0.00000 0.00000 -0.21470 D60 -2.56660 0.00000 0.00000 -0.00000 0.00000 -2.56660 D61 2.31341 0.00000 -0.00000 -0.00000 -0.00000 2.31341 D62 -0.03850 0.00000 -0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 0.00000 0.00000 -0.00000 0.00000 3.13317 D64 -0.20397 0.00000 0.00000 -0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 0.00000 0.00000 0.00000 -0.02300 D66 2.92305 -0.00000 -0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 0.00000 0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 0.00000 0.00000 0.46908 D69 0.48438 0.00000 0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 -0.00000 0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 0.00000 -0.00000 2.69569 D73 2.76664 0.00000 0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 -0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09145 0.00000 0.00002 -0.00001 0.00001 -0.09144 D76 3.02307 0.00000 0.00002 -0.00001 0.00001 3.02308 D77 1.24747 0.00000 0.00002 -0.00001 0.00001 1.24748 D78 -1.92120 0.00000 0.00002 -0.00001 0.00001 -1.92119 D79 -2.68801 0.00000 0.00002 -0.00001 0.00001 -2.68800 D80 0.42651 0.00000 0.00002 -0.00001 0.00001 0.42651 D81 0.00536 -0.00000 -0.00000 0.00000 -0.00000 0.00536 D82 -3.13557 -0.00000 -0.00000 0.00000 -0.00000 -3.13557 D83 3.14002 0.00000 0.00000 0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 0.00000 0.00000 -0.00091 D85 -3.14159 0.00000 0.00003 0.00001 0.00003 -3.14156 D86 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00002 D87 -0.00068 0.00000 0.00003 0.00001 0.00004 -0.00065 D88 3.14090 0.00000 0.00003 0.00001 0.00004 3.14093 D89 -3.14149 0.00000 0.00000 -0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D92 -3.14129 -0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D99 3.14118 0.00000 -0.00000 -0.00000 -0.00000 3.14117 D100 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 -0.00000 0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D106 3.14157 -0.00000 0.00000 -0.00000 0.00000 3.14157 D107 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D108 -0.00023 0.00000 0.00000 -0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.604311D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732413 5.276451 7.318755 2 9 0 -1.124399 7.878685 3.771715 3 9 0 3.833926 9.718404 3.960070 4 8 0 3.139074 5.677526 4.877588 5 1 0 3.376420 5.429724 3.957986 6 7 0 5.319175 7.406060 0.969679 7 7 0 4.495515 6.001706 2.519283 8 7 0 4.997237 7.113001 3.110260 9 7 0 2.016829 7.547592 8.471755 10 7 0 -0.447637 9.373942 15.437971 11 6 0 4.708907 6.227688 1.237377 12 6 0 5.478522 7.936207 2.169409 13 6 0 4.933965 7.260253 4.555051 14 6 0 3.530270 6.987459 5.059169 15 6 0 2.380722 8.044585 4.920315 16 6 0 1.044451 7.520390 4.566162 17 6 0 0.090677 8.348021 4.105408 18 6 0 0.283299 9.778579 4.194092 19 6 0 1.558786 10.217516 4.182677 20 6 0 2.589531 9.395964 4.384060 21 6 0 3.039306 7.615327 6.291254 22 6 0 2.290179 6.928055 7.363100 23 6 0 1.089533 5.482302 8.895298 24 6 0 1.332976 6.743734 9.357237 25 6 0 0.942547 7.293531 10.668605 26 6 0 0.246929 6.522302 11.606548 27 6 0 -0.112747 7.051935 12.832786 28 6 0 0.221332 8.374056 13.142961 29 6 0 0.915981 9.154762 12.215140 30 6 0 1.270530 8.614378 10.991006 31 6 0 -0.148901 8.927345 14.412708 32 1 0 4.414287 5.518363 0.477293 33 1 0 5.925164 8.892211 2.399031 34 1 0 0.837592 6.466765 4.694163 35 1 0 -0.579358 10.398779 4.431445 36 1 0 3.646304 8.420497 6.691196 37 1 0 0.579801 4.667504 9.386896 38 1 0 -0.019785 5.495988 11.383277 39 1 0 -0.651419 6.446392 13.552224 40 1 0 1.174734 10.179385 12.455820 41 1 0 1.808541 9.212740 10.266885 42 1 0 5.278478 8.256967 4.810781 43 1 0 5.595311 6.522927 5.016562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245426 0.000000 3 F 5.952148 5.291978 0.000000 4 O 2.845849 4.923948 4.201589 0.000000 5 H 3.744466 5.127327 4.313014 0.981533 0.000000 6 N 7.596767 7.042332 4.061446 4.797127 4.075559 7 N 5.585307 6.055994 4.040720 2.739822 1.910340 8 N 5.634131 6.204694 2.977179 2.938845 2.485782 9 N 2.562885 5.662801 5.326310 4.204119 5.167975 10 N 9.352203 11.781143 12.255311 11.749454 12.726756 11 C 6.837217 6.570854 4.512621 4.002273 3.132727 12 C 6.900971 6.794796 3.014530 4.231889 3.728310 13 C 4.671559 6.140020 2.758006 2.414681 2.476543 14 C 3.356422 4.910984 2.959440 1.379105 1.913847 15 C 3.719595 3.692246 2.415687 2.485939 2.958883 16 C 3.617365 2.337399 3.602746 2.807237 3.190429 17 C 4.738717 1.344633 3.988858 4.125595 4.397078 18 C 5.668563 2.402002 3.558839 5.043932 5.341880 19 C 5.854850 3.583086 2.339856 4.857131 5.126132 20 C 5.130056 4.058372 1.353608 3.791087 4.065930 21 C 2.869507 4.873795 3.238638 2.400725 3.214755 22 C 1.743808 5.045899 4.663670 2.908989 3.875528 23 C 1.714979 6.074146 7.059230 4.514501 5.441476 24 C 2.543202 6.206841 6.650776 4.946317 5.920659 25 C 3.989234 7.223695 7.697046 6.400943 7.377663 26 C 4.705738 8.068762 9.030517 7.372724 8.335943 27 C 6.079597 9.154779 10.070321 8.703363 9.673052 28 C 6.767562 9.480330 9.959096 9.170653 10.148273 29 C 6.299400 8.779690 8.773727 8.418610 9.386707 30 C 4.984026 7.641669 7.564650 7.034944 8.002510 31 C 8.197106 10.736947 11.213667 10.596727 11.574216 32 H 7.352317 6.863044 5.486976 4.584113 3.633214 33 H 7.406522 7.253126 2.737283 4.923387 4.573319 34 H 3.017621 2.587245 4.482195 2.439952 2.839553 35 H 6.318155 2.661426 4.490231 6.026276 6.368975 36 H 3.733876 5.619300 3.029655 3.327212 4.060541 37 H 2.444696 6.689264 8.096380 5.282413 6.154277 38 H 4.431560 8.051912 9.369305 7.234316 8.165387 39 H 6.775511 9.896138 11.083041 9.497805 10.454975 40 H 7.123146 9.273237 8.914122 9.030779 9.980977 41 H 4.918500 7.250454 6.643327 6.581229 7.521414 42 H 5.267636 6.497661 2.224014 3.351869 3.512604 43 H 4.666452 6.967225 3.798649 2.601368 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197968 6.630654 6.149581 0.000000 10 N 15.699050 14.237247 13.664954 7.611656 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431971 12 C 1.321287 2.197956 1.339590 7.200966 14.602779 13 C 3.608953 2.433214 1.453653 4.892118 12.323443 14 C 4.483229 2.890402 2.442540 3.774917 11.368314 15 C 4.964852 3.796138 3.315163 3.604462 10.972141 16 C 5.587578 4.290216 4.232037 4.024913 11.129161 17 C 6.169059 5.236753 5.156542 4.838981 11.391632 18 C 6.433174 5.900213 5.522790 5.126484 11.274875 19 C 5.689303 5.400400 4.755107 5.072918 11.463813 20 C 4.802986 4.316382 3.554087 4.522579 11.463586 21 C 5.793165 4.353399 3.768893 2.409281 9.945548 22 C 7.090779 5.402240 5.044702 1.299100 8.870261 23 C 9.187282 7.247348 7.169100 2.303191 7.766230 24 C 9.310188 7.570329 7.251751 1.377650 6.860313 25 C 10.641274 8.983531 8.579142 2.458612 5.385868 26 C 11.817432 10.044893 9.751988 3.743086 4.826393 27 C 13.052376 11.344929 10.983769 4.878459 3.505831 28 C 13.233058 11.694410 11.182783 5.072180 2.591208 29 C 12.202725 10.805761 10.184512 4.219928 3.506298 30 C 10.875595 9.433805 8.845826 2.835775 4.827477 31 C 14.592094 13.098990 12.550694 6.472173 1.157521 32 H 2.150505 2.099986 3.132925 8.589354 16.196471 33 H 2.149166 3.226977 2.128962 7.345819 14.520971 34 H 5.902428 4.280979 4.497669 4.102315 11.204146 35 H 7.465446 6.981758 6.606079 5.585120 11.054920 36 H 6.046763 4.896587 4.044462 2.566621 9.704405 37 H 10.040464 8.017295 8.055456 3.346257 7.734448 38 H 11.857314 9.960625 9.809590 4.102905 5.626911 39 H 13.960280 12.182547 11.890598 5.843231 3.488282 40 H 12.521948 11.278979 10.552429 4.848529 3.489133 41 H 10.100827 8.806583 8.111349 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954221 12.123250 43 H 4.151318 2.778061 2.083235 5.078763 12.379469 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611997 1.516216 0.000000 15 C 4.720762 4.144345 2.695857 1.567883 0.000000 16 C 5.116651 5.057500 3.898219 2.589665 1.478453 17 C 5.835192 5.739909 4.984261 3.819894 2.449582 18 C 6.398202 5.872309 5.301032 4.368240 2.816614 19 C 5.875099 4.962051 4.502877 3.884361 2.437482 20 C 4.942807 3.921968 3.175983 2.672387 1.468807 21 C 5.500435 4.800244 2.594265 1.467412 1.580338 22 C 6.623084 6.177081 3.871059 2.617146 2.687384 23 C 8.502895 8.397765 6.064528 4.789424 4.902341 24 C 8.808822 8.382865 6.024525 4.833311 4.740913 25 C 10.211246 9.655280 7.301237 6.185124 5.972877 26 C 11.292287 10.882476 8.499205 7.339269 7.181652 27 C 12.584961 12.072773 9.697092 8.585153 8.355234 28 C 12.903029 12.175738 9.859090 8.844174 8.507844 29 C 11.977702 11.100377 8.854961 7.920836 7.522794 30 C 10.613765 9.797330 7.528341 6.552861 6.197618 31 C 14.299504 13.511056 11.215531 10.236609 9.863254 32 H 1.080588 3.137168 4.464567 4.892169 5.500694 33 H 3.150937 1.079889 2.879962 4.054618 4.431525 34 H 5.195538 5.483783 4.174835 2.766743 2.218539 35 H 7.454248 6.919463 6.345262 5.377748 3.813567 36 H 5.973414 4.902868 2.750882 2.174988 2.208851 37 H 9.268137 9.315257 7.001987 5.728585 5.882035 38 H 11.217629 11.003699 8.618406 7.404169 7.350350 39 H 13.432661 13.014000 10.621111 9.482155 9.287516 40 H 12.408052 11.373860 9.223628 8.393295 7.924368 41 H 9.942569 8.981504 6.797465 5.919167 5.502526 42 H 4.148686 2.668286 1.085139 2.174760 2.907593 43 H 3.892958 3.180768 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772380 2.378303 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333394 0.000000 21 C 2.639016 3.742884 4.083298 3.661889 2.647707 22 C 3.118584 4.179315 4.711227 4.633636 3.880059 23 C 4.785108 5.670371 6.419450 6.697108 6.157760 24 C 4.862185 5.630165 6.080310 6.236524 5.774577 25 C 6.107509 6.701730 6.966304 7.141198 6.828490 26 C 7.155366 7.721708 8.096244 8.395799 8.118500 27 C 8.360361 8.825438 9.067440 9.361587 9.174843 28 C 8.658393 9.038535 9.058630 9.245206 9.130773 29 C 7.822695 8.191442 8.070108 8.127922 8.011539 30 C 6.521238 6.991027 6.966206 7.000464 6.782505 31 C 10.017889 10.326348 10.263114 10.451521 10.406363 32 H 5.664164 6.313777 7.002077 6.630671 5.798996 33 H 5.513593 6.103205 5.986529 4.899295 3.914148 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477872 4.397048 4.403375 3.725544 2.718672 37 H 5.620885 6.455972 7.292203 7.671046 7.171173 38 H 7.190539 7.817523 8.373578 8.754048 8.426587 39 H 9.207539 9.664846 9.977565 10.338995 10.161642 40 H 8.326701 8.617335 8.319342 8.282141 8.232175 41 H 5.995510 6.454658 6.286920 6.171673 5.937268 42 H 4.304575 5.236327 5.258081 4.251397 2.951244 43 H 4.680611 5.870449 6.284361 5.535241 4.205843 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219638 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023650 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211397 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331665 7.342575 9.050861 9.478893 10.911784 33 H 5.010789 6.458560 8.787052 8.609342 9.786117 34 H 2.952532 3.073439 4.322288 4.697486 6.032289 35 H 4.929627 5.373524 6.847111 6.424936 7.131684 36 H 1.084757 2.125538 4.475280 3.907787 4.939649 37 H 4.931716 3.482993 1.079533 2.208819 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064321 4.650177 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039109 2.673876 2.143523 42 H 2.759963 4.148526 6.475284 6.207022 7.351368 43 H 3.057996 4.073606 6.035687 6.087505 7.361224 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409032 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926235 13.247796 13.643863 12.776486 11.402047 33 H 11.074168 12.194516 12.175147 11.023468 9.775727 34 H 6.937797 8.214789 8.683302 7.987276 6.667076 35 H 8.197068 9.055474 8.979483 8.023062 7.045141 36 H 6.270533 7.329567 7.304647 6.205463 4.916326 37 H 2.911689 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082517 42 H 8.631802 9.740122 9.747495 8.640715 7.374725 43 H 8.487232 9.693046 9.916889 8.980101 7.666282 31 32 33 34 35 31 C 0.000000 32 H 15.054556 0.000000 33 H 13.461944 4.166375 0.000000 34 H 10.073616 5.610188 6.085542 0.000000 35 H 10.098318 8.024354 6.979202 4.187780 0.000000 36 H 8.618714 6.901070 4.882458 3.961574 5.184234 37 H 6.628427 9.736954 9.759678 5.032449 7.664702 38 H 4.579120 11.772934 11.295725 6.813350 8.525165 39 H 2.673591 14.052631 13.176767 8.982361 9.940582 40 H 2.673766 13.255374 11.196536 8.610490 8.216786 41 H 4.593569 10.783063 8.885519 6.287953 6.415693 42 H 11.050016 5.198644 2.576485 4.789561 6.248639 43 H 11.272301 4.796763 3.545952 4.768961 7.313763 36 37 38 39 40 36 H 0.000000 37 H 5.545737 0.000000 38 H 6.633896 2.243084 0.000000 39 H 8.333140 4.693645 2.450829 0.000000 40 H 6.514080 6.336645 4.950902 4.297927 0.000000 41 H 4.097631 4.789922 4.289913 4.949499 2.475389 42 H 2.495335 7.476807 8.882133 10.717028 8.887240 43 H 3.194339 6.906356 8.550962 10.577571 9.394347 41 42 43 41 H 0.000000 42 H 6.536286 0.000000 43 H 7.010037 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201951 0.0637636 0.0616369 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3971694344 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= -0.000017 0.000015 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 564. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1676 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 564. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3269 2668. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000987 0.000000103 -0.000000494 2 9 0.000000494 0.000001882 -0.000000497 3 9 0.000001460 -0.000000059 0.000000618 4 8 -0.000000427 0.000000046 -0.000000262 5 1 -0.000000385 0.000000046 -0.000000200 6 7 0.000000915 -0.000000085 0.000000356 7 7 0.000000064 -0.000000060 0.000000090 8 7 0.000000384 -0.000000407 0.000000325 9 7 -0.000000251 -0.000000231 -0.000000103 10 7 -0.000000678 -0.000000509 0.000000043 11 6 0.000000319 -0.000000034 0.000000226 12 6 0.000000911 -0.000000488 0.000000709 13 6 0.000000243 -0.000000655 0.000000369 14 6 -0.000000034 -0.000000260 0.000000140 15 6 0.000000454 0.000000224 0.000000121 16 6 0.000000389 0.000000913 -0.000000155 17 6 0.000000973 0.000001348 -0.000000145 18 6 0.000001265 0.000001278 0.000000131 19 6 0.000001368 0.000000945 0.000000322 20 6 0.000001105 0.000000109 0.000000518 21 6 0.000000098 -0.000000252 0.000000170 22 6 -0.000000302 -0.000000110 -0.000000139 23 6 -0.000001132 0.000000034 -0.000000602 24 6 -0.000000757 -0.000000127 -0.000000274 25 6 -0.000000716 -0.000000207 -0.000000251 26 6 -0.000001233 -0.000000129 -0.000000465 27 6 -0.000001151 0.000000039 -0.000000400 28 6 -0.000000722 -0.000000346 -0.000000039 29 6 -0.000000293 -0.000000608 0.000000291 30 6 -0.000000218 -0.000000383 0.000000105 31 6 -0.000000526 -0.000000688 -0.000000561 32 1 0.000000197 0.000000317 -0.000000051 33 1 0.000001234 -0.000000659 0.000000844 34 1 -0.000000090 0.000001037 -0.000000439 35 1 0.000001566 0.000001568 0.000000084 36 1 0.000000355 -0.000000564 0.000000390 37 1 -0.000001587 0.000000155 -0.000000799 38 1 -0.000001610 0.000000037 -0.000000780 39 1 -0.000001553 -0.000000108 -0.000000725 40 1 0.000000204 -0.000000707 0.000000320 41 1 0.000000172 -0.000000503 0.000000244 42 1 0.000000594 -0.000000876 0.000000623 43 1 -0.000000112 -0.000001026 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001882 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 0.000000367 RMS 0.000000065 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.55D-11 DEPred=-1.60D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-9.55702922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21294 0.78706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 0.00000 0.00000 3.29532 R2 3.24084 0.00000 0.00000 -0.00000 -0.00000 3.24084 R3 2.54099 0.00000 -0.00000 0.00000 0.00000 2.54099 R4 2.55795 0.00000 -0.00000 0.00000 0.00000 2.55795 R5 1.85483 -0.00000 0.00000 -0.00000 -0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 -0.00000 2.60613 R7 2.55823 0.00000 -0.00000 0.00000 0.00000 2.55823 R8 2.49687 0.00000 -0.00000 0.00000 0.00000 2.49687 R9 2.56053 -0.00000 0.00000 -0.00000 -0.00000 2.56053 R10 2.49264 -0.00000 0.00000 -0.00000 -0.00000 2.49264 R11 2.53146 -0.00000 0.00000 -0.00000 -0.00000 2.53146 R12 2.74701 -0.00000 0.00000 -0.00000 -0.00000 2.74701 R13 2.45494 -0.00000 0.00000 -0.00000 -0.00000 2.45494 R14 2.60338 0.00000 0.00000 -0.00000 0.00000 2.60338 R15 2.18740 0.00000 0.00000 -0.00000 -0.00000 2.18740 R16 2.04202 0.00000 0.00000 -0.00000 -0.00000 2.04202 R17 2.04069 0.00000 -0.00000 0.00000 0.00000 2.04069 R18 2.86523 -0.00000 0.00000 -0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 0.00000 0.00000 2.05061 R20 2.06493 0.00000 -0.00000 0.00000 0.00000 2.06493 R21 2.96287 -0.00000 0.00000 -0.00000 -0.00000 2.96287 R22 2.77301 -0.00000 0.00000 -0.00000 -0.00000 2.77301 R23 2.79387 -0.00000 0.00000 -0.00000 -0.00000 2.79387 R24 2.77564 0.00000 0.00000 -0.00000 -0.00000 2.77564 R25 2.98641 0.00000 -0.00000 0.00000 0.00000 2.98641 R26 2.54023 -0.00000 0.00000 -0.00000 -0.00000 2.54023 R27 2.04344 -0.00000 -0.00000 -0.00000 -0.00000 2.04344 R28 2.73290 0.00000 -0.00000 0.00000 -0.00000 2.73290 R29 2.54914 0.00000 -0.00000 0.00000 0.00000 2.54914 R30 2.05725 -0.00000 -0.00000 0.00000 -0.00000 2.05725 R31 2.51975 0.00000 -0.00000 0.00000 0.00000 2.51975 R32 2.79167 -0.00000 0.00000 -0.00000 -0.00000 2.79167 R33 2.04989 -0.00000 0.00000 -0.00000 0.00000 2.04989 R34 2.57992 0.00000 -0.00000 0.00000 0.00000 2.57992 R35 2.04002 0.00000 -0.00000 0.00000 0.00000 2.04002 R36 2.78656 0.00000 -0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 -0.00000 -0.00000 2.64455 R38 2.64302 0.00000 0.00000 -0.00000 -0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 0.00000 0.00000 2.61407 R40 2.04781 0.00000 -0.00000 0.00000 0.00000 2.04781 R41 2.64279 -0.00000 0.00000 -0.00000 -0.00000 2.64279 R42 2.04793 -0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 -0.00000 -0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 -0.00000 -0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 0.00000 0.00000 2.61591 R46 2.04818 -0.00000 0.00000 -0.00000 -0.00000 2.04818 R47 2.04566 0.00000 -0.00000 0.00000 0.00000 2.04566 A1 1.55364 0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 0.00000 -0.00000 0.00000 0.00000 1.86980 A3 1.79678 -0.00000 0.00000 -0.00000 -0.00000 1.79678 A4 1.79616 0.00000 0.00000 -0.00000 -0.00000 1.79616 A5 1.90785 0.00000 -0.00000 0.00000 0.00000 1.90785 A6 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A7 2.28029 -0.00000 -0.00000 0.00000 -0.00000 2.28029 A8 1.95487 0.00000 -0.00000 0.00000 0.00000 1.95487 A9 1.99790 0.00000 -0.00000 0.00000 0.00000 1.99790 A10 2.15940 -0.00000 0.00000 -0.00000 -0.00000 2.15940 A11 2.12589 0.00000 -0.00000 0.00000 0.00000 2.12589 A12 1.92605 0.00000 -0.00000 0.00000 0.00000 1.92605 A13 2.21200 -0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 -0.00000 0.00000 -0.00000 -0.00000 2.14513 A15 1.93107 -0.00000 0.00000 -0.00000 -0.00000 1.93107 A16 1.88962 0.00000 0.00000 -0.00000 -0.00000 1.88962 A17 1.90190 0.00000 0.00000 -0.00000 0.00000 1.90190 A18 1.96148 -0.00000 0.00000 -0.00000 -0.00000 1.96148 A19 1.87391 0.00000 -0.00000 0.00000 0.00000 1.87391 A20 1.90508 -0.00000 0.00000 -0.00000 -0.00000 1.90508 A21 1.97113 0.00000 -0.00000 0.00000 0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 0.00000 0.00000 2.00511 A23 2.00651 0.00000 -0.00000 0.00000 0.00000 2.00651 A24 2.12707 0.00000 0.00000 -0.00000 -0.00000 2.12706 A25 2.10823 -0.00000 0.00000 -0.00000 -0.00000 2.10823 A26 2.03178 -0.00000 -0.00000 0.00000 -0.00000 2.03178 A27 2.15129 0.00000 -0.00000 0.00000 0.00000 2.15129 A28 1.94684 -0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 -0.00000 -0.00000 2.08077 A30 2.10294 0.00000 0.00000 0.00000 0.00000 2.10294 A31 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A32 2.08290 -0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 -0.00000 -0.00000 0.00000 0.00000 2.09989 A34 2.10752 -0.00000 0.00000 -0.00000 -0.00000 2.10752 A35 2.07242 -0.00000 -0.00000 0.00000 0.00000 2.07242 A36 2.08692 0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 0.00000 0.00000 2.03454 A38 2.06163 0.00000 -0.00000 -0.00000 -0.00000 2.06163 A39 2.17211 0.00000 0.00000 -0.00000 -0.00000 2.17211 A40 2.12841 -0.00000 0.00000 -0.00000 -0.00000 2.12841 A41 2.05354 0.00000 -0.00000 0.00000 -0.00000 2.05354 A42 2.11365 -0.00000 0.00000 -0.00000 -0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 0.00000 0.00000 2.10845 A44 2.18928 0.00000 -0.00000 0.00000 0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 0.00000 0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 -0.00000 2.14653 A47 1.92988 0.00000 0.00000 -0.00000 -0.00000 1.92988 A48 1.94075 -0.00000 -0.00000 0.00000 0.00000 1.94075 A49 1.98896 0.00000 -0.00000 0.00000 -0.00000 1.98896 A50 2.19490 0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 -0.00000 -0.00000 0.00000 0.00000 2.09904 A52 1.93382 0.00000 -0.00000 0.00000 0.00000 1.93383 A53 2.10021 -0.00000 0.00000 -0.00000 -0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 -0.00000 0.00000 -0.00000 -0.00000 1.99344 A56 2.07771 -0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 0.00000 -0.00000 0.00000 0.00000 2.21204 A58 2.12020 0.00000 -0.00000 0.00000 0.00000 2.12020 A59 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A60 2.07433 -0.00000 0.00000 -0.00000 -0.00000 2.07433 A61 2.10874 -0.00000 -0.00000 0.00000 -0.00000 2.10874 A62 2.10156 0.00000 -0.00000 0.00000 0.00000 2.10156 A63 2.07289 0.00000 0.00000 -0.00000 -0.00000 2.07289 A64 2.09031 0.00000 -0.00000 0.00000 0.00000 2.09031 A65 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 -0.00000 -0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 -0.00000 -0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 0.00000 0.00000 0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 0.00000 0.00000 2.10883 A74 2.07643 -0.00000 -0.00000 0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 -0.00000 -0.00000 2.09792 A76 3.14155 0.00000 -0.00000 -0.00000 -0.00000 3.14155 A77 3.14184 -0.00000 0.00000 -0.00000 -0.00000 3.14184 D1 0.00922 0.00000 0.00000 -0.00000 -0.00000 0.00922 D2 3.12522 0.00000 -0.00000 0.00000 0.00000 3.12522 D3 -0.00786 -0.00000 -0.00000 0.00000 0.00000 -0.00786 D4 3.13999 -0.00000 0.00000 -0.00000 0.00000 3.13999 D5 -0.81322 0.00000 -0.00000 0.00000 0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 0.00000 0.00000 1.73369 D7 2.95469 0.00000 -0.00000 0.00000 0.00000 2.95469 D8 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D9 3.13398 0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00770 -0.00000 0.00000 -0.00000 -0.00000 0.00770 D11 -3.13183 0.00000 -0.00000 0.00000 0.00000 -3.13183 D12 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 D13 3.12652 0.00000 -0.00000 0.00000 0.00000 3.12652 D14 0.00524 -0.00000 0.00000 -0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 0.00000 0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 0.00000 0.00000 -0.00507 D17 3.13455 -0.00000 0.00000 -0.00000 -0.00000 3.13455 D18 -3.12956 -0.00000 0.00000 -0.00000 -0.00000 -3.12956 D19 0.01006 -0.00000 0.00000 -0.00000 -0.00000 0.01006 D20 -0.87105 -0.00000 0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 0.00000 0.00000 0.00000 -3.02768 D22 1.18540 0.00000 0.00000 0.00000 0.00000 1.18540 D23 2.25190 -0.00000 0.00000 0.00000 0.00000 2.25190 D24 0.09527 0.00000 -0.00000 0.00000 0.00000 0.09527 D25 -1.97484 0.00000 -0.00000 0.00000 0.00000 -1.97484 D26 -0.00787 -0.00000 -0.00000 -0.00000 -0.00000 -0.00787 D27 -3.12542 -0.00000 0.00000 -0.00000 -0.00000 -3.12542 D28 0.00161 0.00000 -0.00000 0.00000 0.00000 0.00161 D29 -3.14059 0.00000 -0.00000 0.00000 0.00000 -3.14059 D30 1.14989 0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 0.00000 0.00000 0.00000 0.00000 -2.65867 D33 -3.01868 -0.00000 0.00000 -0.00000 -0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 -0.00000 0.00000 -0.00000 -0.00000 -0.54406 D36 -0.92360 -0.00000 0.00000 -0.00000 -0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 0.00000 0.00000 -0.00000 -0.00000 1.55102 D39 -0.03822 0.00000 -0.00000 0.00001 0.00000 -0.03822 D40 -2.56371 0.00000 0.00000 0.00000 0.00000 -2.56371 D41 2.45040 0.00000 -0.00000 0.00000 0.00000 2.45041 D42 -0.07508 0.00000 0.00000 0.00000 0.00000 -0.07508 D43 0.10047 -0.00000 0.00000 -0.00000 -0.00000 0.10046 D44 2.67369 -0.00000 -0.00000 0.00000 -0.00000 2.67369 D45 -2.36162 -0.00000 0.00000 -0.00001 -0.00000 -2.36162 D46 0.21161 -0.00000 -0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 -0.00001 -0.00000 -2.85304 D48 0.30299 -0.00000 0.00000 -0.00001 -0.00000 0.30299 D49 -0.25772 0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 0.00000 -0.00000 0.00000 2.89831 D51 2.32128 0.00000 0.00000 -0.00000 -0.00000 2.32127 D52 -0.80588 0.00000 0.00000 -0.00000 -0.00000 -0.80588 D53 0.03128 -0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 0.00001 0.00000 3.04261 D55 -2.52024 0.00000 -0.00000 -0.00000 -0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49109 D57 1.19204 0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07981 -0.00000 -0.00000 0.00001 0.00000 -2.07980 D59 -0.21470 -0.00000 -0.00000 0.00000 0.00000 -0.21470 D60 -2.56660 -0.00000 -0.00000 0.00000 0.00000 -2.56660 D61 2.31341 -0.00000 0.00000 -0.00000 -0.00000 2.31340 D62 -0.03850 -0.00000 0.00000 -0.00000 -0.00000 -0.03850 D63 3.13317 -0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 -0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 -0.00000 0.00000 -0.00000 2.92305 D67 -2.84882 -0.00000 -0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 -0.00000 -0.00000 -0.00000 0.46908 D69 0.48438 0.00000 -0.00000 0.00000 0.00000 0.48438 D70 -2.48090 0.00000 -0.00000 0.00000 -0.00000 -2.48090 D71 -0.25718 0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 0.00000 0.00000 -0.00000 0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 0.00000 0.00000 2.76664 D74 -0.24019 0.00000 0.00000 -0.00000 -0.00000 -0.24019 D75 -0.09144 -0.00000 -0.00001 0.00002 0.00001 -0.09142 D76 3.02308 0.00000 -0.00001 0.00002 0.00001 3.02309 D77 1.24748 -0.00000 -0.00001 0.00002 0.00001 1.24749 D78 -1.92119 -0.00000 -0.00001 0.00002 0.00001 -1.92118 D79 -2.68800 -0.00000 -0.00001 0.00002 0.00001 -2.68799 D80 0.42651 -0.00000 -0.00001 0.00002 0.00001 0.42652 D81 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D82 -3.13557 0.00000 0.00000 -0.00000 -0.00000 -3.13558 D83 3.14002 -0.00000 -0.00000 0.00000 -0.00000 3.14002 D84 -0.00091 -0.00000 -0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14156 -0.00000 -0.00003 -0.00000 -0.00003 -3.14159 D86 0.00002 -0.00000 -0.00003 -0.00000 -0.00003 -0.00000 D87 -0.00065 -0.00000 -0.00003 -0.00000 -0.00003 -0.00068 D88 3.14093 -0.00000 -0.00003 0.00000 -0.00003 3.14090 D89 -3.14149 0.00000 -0.00000 0.00000 -0.00000 -3.14149 D90 0.00029 -0.00000 -0.00000 0.00000 -0.00000 0.00029 D91 0.00012 0.00000 -0.00000 0.00000 -0.00000 0.00012 D92 -3.14129 -0.00000 -0.00000 -0.00000 -0.00000 -3.14129 D93 -3.14145 0.00000 0.00000 -0.00000 0.00000 -3.14145 D94 0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00009 D95 0.00013 0.00000 0.00000 -0.00000 0.00000 0.00013 D96 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D97 -0.00024 -0.00000 0.00000 -0.00000 0.00000 -0.00024 D98 3.14149 -0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14117 0.00000 0.00000 0.00000 0.00000 3.14118 D100 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D101 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D102 -3.14127 0.00000 0.00000 -0.00000 -0.00000 -3.14127 D103 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D104 0.00019 0.00000 0.00000 -0.00000 0.00000 0.00019 D105 0.00013 0.00000 -0.00000 0.00000 -0.00000 0.00013 D106 3.14157 0.00000 -0.00000 -0.00000 -0.00000 3.14157 D107 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 -0.00000 -0.00000 -0.00000 -0.00000 -0.00025 D110 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D111 3.14149 -0.00000 -0.00000 0.00000 -0.00000 3.14149 D112 -0.00005 0.00000 -0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.391352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732444 5.276440 7.318766 2 9 0 -1.124403 7.878678 3.771746 3 9 0 3.833921 9.718404 3.960068 4 8 0 3.139082 5.677524 4.877586 5 1 0 3.376424 5.429723 3.957983 6 7 0 5.319163 7.406067 0.969669 7 7 0 4.495508 6.001710 2.519275 8 7 0 4.997233 7.113005 3.110251 9 7 0 2.016838 7.547589 8.471756 10 7 0 -0.447666 9.373954 15.437953 11 6 0 4.708895 6.227694 1.237368 12 6 0 5.478514 7.936212 2.169399 13 6 0 4.933968 7.260255 4.555042 14 6 0 3.530276 6.987457 5.059167 15 6 0 2.380726 8.044582 4.920321 16 6 0 1.044454 7.520385 4.566176 17 6 0 0.090675 8.348016 4.105431 18 6 0 0.283296 9.778573 4.194115 19 6 0 1.558782 10.217513 4.182691 20 6 0 2.589530 9.395961 4.384066 21 6 0 3.039319 7.615323 6.291256 22 6 0 2.290196 6.928050 7.363104 23 6 0 1.089559 5.482293 8.895305 24 6 0 1.332988 6.743730 9.357239 25 6 0 0.942550 7.293530 10.668602 26 6 0 0.246904 6.522312 11.606533 27 6 0 -0.112780 7.051949 12.832768 28 6 0 0.221319 8.374062 13.142951 29 6 0 0.915994 9.154758 12.215142 30 6 0 1.270552 8.614371 10.991012 31 6 0 -0.148922 8.927355 14.412695 32 1 0 4.414272 5.518370 0.477284 33 1 0 5.925157 8.892216 2.399021 34 1 0 0.837597 6.466760 4.694178 35 1 0 -0.579360 10.398772 4.431475 36 1 0 3.646317 8.420493 6.691195 37 1 0 0.579834 4.667493 9.386908 38 1 0 -0.019827 5.496005 11.383255 39 1 0 -0.651473 6.446413 13.552197 40 1 0 1.174762 10.179377 12.455828 41 1 0 1.808583 9.212726 10.266900 42 1 0 5.278480 8.256969 4.810772 43 1 0 5.595318 6.522929 5.016549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127330 4.313014 0.981533 0.000000 6 N 7.596769 7.042339 4.061445 4.797128 4.075560 7 N 5.585307 6.055997 4.040717 2.739821 1.910340 8 N 5.634130 6.204697 2.977178 2.938845 2.485781 9 N 2.562885 5.662782 5.326308 4.204121 5.167976 10 N 9.352203 11.781096 12.255304 11.749456 12.726757 11 C 6.837218 6.570859 4.512619 4.002273 3.132727 12 C 6.900971 6.794802 3.014530 4.231890 3.728310 13 C 4.671556 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958884 16 C 3.617371 2.337399 3.602746 2.807237 3.190432 17 C 4.738724 1.344633 3.988858 4.125595 4.397081 18 C 5.668569 2.402002 3.558839 5.043932 5.341881 19 C 5.854855 3.583087 2.339856 4.857132 5.126134 20 C 5.130060 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045893 4.663670 2.908990 3.875529 23 C 1.714979 6.074137 7.059230 4.514502 5.441477 24 C 2.543202 6.206820 6.650775 4.946318 5.920660 25 C 3.989234 7.223664 7.697043 6.400945 7.377665 26 C 4.705739 8.068711 9.030511 7.372726 8.335945 27 C 6.079597 9.154724 10.070315 8.703365 9.673054 28 C 6.767562 9.480288 9.959091 9.170656 10.148274 29 C 6.299400 8.779666 8.773725 8.418611 9.386708 30 C 4.984026 7.641652 7.564649 7.034945 8.002511 31 C 8.197106 10.736902 11.213662 10.596729 11.574217 32 H 7.352319 6.863050 5.486973 4.584113 3.633214 33 H 7.406522 7.253132 2.737283 4.923387 4.573320 34 H 3.017627 2.587245 4.482195 2.439952 2.839556 35 H 6.318162 2.661426 4.490231 6.026277 6.368977 36 H 3.733875 5.619298 3.029658 3.327213 4.060542 37 H 2.444696 6.689258 8.096381 5.282413 6.154278 38 H 4.431561 8.051849 9.369298 7.234319 8.165389 39 H 6.775512 9.896073 11.083033 9.497808 10.454978 40 H 7.123146 9.273223 8.914122 9.030780 9.980977 41 H 4.918499 7.250456 6.643330 6.581230 7.521414 42 H 5.267633 6.497660 2.224014 3.351869 3.512603 43 H 4.666448 6.967227 3.798649 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699049 14.237249 13.664958 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483230 2.890402 2.442540 3.774918 11.368315 15 C 4.964853 3.796136 3.315162 3.604456 10.972130 16 C 5.587582 4.290216 4.232037 4.024900 11.129136 17 C 6.169064 5.236754 5.156544 4.838965 11.391595 18 C 6.433179 5.900213 5.522790 5.126467 11.274836 19 C 5.689306 5.400399 4.755107 5.072907 11.463785 20 C 4.802987 4.316380 3.554086 4.522573 11.463572 21 C 5.793166 4.353398 3.768892 2.409281 9.945547 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247348 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579145 2.458612 5.385868 26 C 11.817433 10.044896 9.751993 3.743086 4.826393 27 C 13.052376 11.344931 10.983775 4.878459 3.505831 28 C 13.233058 11.694411 11.182786 5.072181 2.591208 29 C 12.202725 10.805761 10.184514 4.219928 3.506298 30 C 10.875595 9.433804 8.845826 2.835775 4.827476 31 C 14.592094 13.098991 12.550698 6.472173 1.157521 32 H 2.150504 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345821 14.520974 34 H 5.902432 4.280980 4.497670 4.102303 11.204124 35 H 7.465451 6.981758 6.606079 5.585101 11.054870 36 H 6.046763 4.896586 4.044461 2.566624 9.704409 37 H 10.040465 8.017295 8.055456 3.346257 7.734448 38 H 11.857315 9.960629 9.809596 4.102905 5.626910 39 H 13.960281 12.182551 11.890604 5.843231 3.488282 40 H 12.521948 11.278978 10.552428 4.848529 3.489132 41 H 10.100826 8.806582 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151317 2.778062 2.083235 5.078770 12.379486 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144346 2.695856 1.567882 0.000000 16 C 5.116654 5.057503 3.898218 2.589665 1.478453 17 C 5.835195 5.739913 4.984261 3.819894 2.449582 18 C 6.398204 5.872312 5.301032 4.368240 2.816614 19 C 5.875099 4.962053 4.502877 3.884361 2.437483 20 C 4.942806 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177081 3.871059 2.617146 2.687383 23 C 8.502895 8.397765 6.064529 4.789423 4.902340 24 C 8.808822 8.382866 6.024528 4.833312 4.740909 25 C 10.211246 9.655282 7.301242 6.185125 5.972869 26 C 11.292287 10.882479 8.499215 7.339271 7.181639 27 C 12.584961 12.072776 9.697102 8.585155 8.355221 28 C 12.903029 12.175741 9.859097 8.844175 8.507835 29 C 11.977701 11.100378 8.854964 7.920836 7.522789 30 C 10.613764 9.797331 7.528343 6.552861 6.197615 31 C 14.299503 13.511058 11.215538 10.236610 9.863243 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195540 5.483786 4.174835 2.766742 2.218538 35 H 7.454251 6.919467 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882035 38 H 11.217629 11.003704 8.618419 7.404171 7.350334 39 H 13.432661 13.014005 10.621124 9.482157 9.287500 40 H 12.408052 11.373860 9.223628 8.393295 7.924366 41 H 9.942568 8.981503 6.797462 5.919166 5.502528 42 H 4.148686 2.668286 1.085139 2.174759 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647708 22 C 3.118580 4.179310 4.711223 4.633634 3.880059 23 C 4.785103 5.670365 6.419445 6.697105 6.157759 24 C 4.862174 5.630148 6.080294 6.236514 5.774572 25 C 6.107492 6.701705 6.966279 7.141181 6.828481 26 C 7.155338 7.721667 8.096203 8.395771 8.118485 27 C 8.360333 8.825395 9.067397 9.361557 9.174826 28 C 8.658371 9.038503 9.058596 9.245182 9.130760 29 C 7.822682 8.191423 8.070089 8.127909 8.011533 30 C 6.521229 6.991014 6.966193 7.000455 6.782501 31 C 10.017866 10.326313 10.263077 10.451495 10.406349 32 H 5.664166 6.313781 7.002079 6.630671 5.798994 33 H 5.513596 6.103209 5.986533 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403373 3.725544 2.718673 37 H 5.620882 6.455968 7.292200 7.671046 7.171173 38 H 7.190506 7.817474 8.373530 8.754015 8.426568 39 H 9.207505 9.664795 9.977513 10.338959 10.161622 40 H 8.326694 8.617324 8.319331 8.282134 8.232172 41 H 5.995512 6.454660 6.286923 6.171677 5.937271 42 H 4.304574 5.236326 5.258080 4.251396 2.951242 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342575 9.050862 9.478893 10.911783 33 H 5.010790 6.458561 8.787053 8.609344 9.786120 34 H 2.952530 3.073434 4.322283 4.697474 6.032272 35 H 4.929625 5.373519 6.847104 6.424917 7.131654 36 H 1.084757 2.125538 4.475280 3.907789 4.939652 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759961 4.148526 6.475284 6.207025 7.351372 43 H 3.057996 4.073607 6.035689 6.087512 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643861 12.776485 11.402046 33 H 11.074172 12.194521 12.175150 11.023469 9.775727 34 H 6.937770 8.214761 8.683281 7.987264 6.667068 35 H 8.197019 9.055421 8.979441 8.023037 7.045124 36 H 6.270538 7.329573 7.304651 6.205465 4.916327 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740132 9.747502 8.640718 7.374726 43 H 8.487251 9.693066 9.916904 8.980108 7.666286 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461947 4.166375 0.000000 34 H 10.073595 5.610191 6.085544 0.000000 35 H 10.098271 8.024357 6.979206 4.187780 0.000000 36 H 8.618718 6.901069 4.882458 3.961573 5.184232 37 H 6.628427 9.736955 9.759678 5.032446 7.664698 38 H 4.579120 11.772932 11.295731 6.813317 8.525106 39 H 2.673591 14.052628 13.176773 8.982329 9.940518 40 H 2.673766 13.255373 11.196536 8.610483 8.216771 41 H 4.593569 10.783063 8.885518 6.287955 6.415696 42 H 11.050024 5.198643 2.576484 4.789560 6.248637 43 H 11.272316 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514081 6.336646 4.950902 4.297927 0.000000 41 H 4.097629 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476806 8.882146 10.717041 8.887240 43 H 3.194338 6.906357 8.550987 10.577596 9.394350 41 42 43 41 H 0.000000 42 H 6.536282 0.000000 43 H 7.010032 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2859.3976227137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.85D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-108383.chk" B after Tr= 0.000034 -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= 35873292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3248. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2831 1701. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3248. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2097 1818. Error on total polarization charges = 0.01025 SCF Done: E(RCAM-B3LYP) = -1754.11936540 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 -0.000000974 0.000000114 -0.000000542 2 9 0.000000659 0.000001957 -0.000000452 3 9 0.000001239 -0.000000165 0.000000672 4 8 -0.000000488 -0.000000017 -0.000000127 5 1 -0.000000396 0.000000114 -0.000000241 6 7 0.000000844 -0.000000233 0.000000601 7 7 0.000000048 -0.000000154 0.000000051 8 7 0.000000450 -0.000000431 0.000000436 9 7 -0.000000288 -0.000000183 0.000000028 10 7 -0.000000693 -0.000000473 0.000000130 11 6 0.000000371 0.000000116 0.000000015 12 6 0.000000894 -0.000000362 0.000000499 13 6 0.000000288 -0.000000662 0.000000388 14 6 0.000000182 -0.000000207 0.000000050 15 6 0.000000432 0.000000308 0.000000196 16 6 0.000000382 0.000000835 -0.000000209 17 6 0.000000645 0.000001362 -0.000000223 18 6 0.000001284 0.000001322 0.000000102 19 6 0.000001576 0.000000620 0.000000418 20 6 0.000001251 0.000000454 0.000000414 21 6 0.000000100 -0.000000235 0.000000104 22 6 -0.000000435 -0.000000172 -0.000000112 23 6 -0.000001240 0.000000045 -0.000000546 24 6 -0.000000678 -0.000000151 -0.000000321 25 6 -0.000000723 -0.000000248 -0.000000264 26 6 -0.000001200 -0.000000139 -0.000000459 27 6 -0.000001162 -0.000000274 -0.000000509 28 6 -0.000000662 -0.000000368 -0.000000162 29 6 -0.000000221 -0.000000520 0.000000043 30 6 -0.000000222 -0.000000324 0.000000066 31 6 -0.000000627 -0.000000571 -0.000000312 32 1 0.000000189 0.000000293 -0.000000016 33 1 0.000001261 -0.000000673 0.000000849 34 1 -0.000000107 0.000000937 -0.000000417 35 1 0.000001510 0.000001580 0.000000094 36 1 0.000000399 -0.000000560 0.000000387 37 1 -0.000001549 0.000000186 -0.000000802 38 1 -0.000001542 0.000000040 -0.000000744 39 1 -0.000001518 -0.000000129 -0.000000659 40 1 0.000000161 -0.000000636 0.000000333 41 1 0.000000108 -0.000000505 0.000000263 42 1 0.000000612 -0.000000873 0.000000630 43 1 -0.000000161 -0.000001019 0.000000342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001957 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 0.000000233 RMS 0.000000031 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -1.59D-11 DEPred=-2.39D-11 R= 6.66D-01 Trust test= 6.66D-01 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00068 0.00209 0.00310 0.00411 0.00918 Eigenvalues --- 0.01202 0.01507 0.01533 0.01547 0.01826 Eigenvalues --- 0.01861 0.01944 0.01979 0.02038 0.02107 Eigenvalues --- 0.02127 0.02144 0.02170 0.02179 0.02211 Eigenvalues --- 0.02228 0.02235 0.02245 0.02253 0.02395 Eigenvalues --- 0.02447 0.02538 0.02588 0.02649 0.02833 Eigenvalues --- 0.02936 0.03696 0.04334 0.05232 0.05617 Eigenvalues --- 0.05748 0.05809 0.06488 0.06692 0.07423 Eigenvalues --- 0.07999 0.08223 0.09141 0.10375 0.12575 Eigenvalues --- 0.13034 0.14268 0.15808 0.15893 0.15930 Eigenvalues --- 0.15994 0.16002 0.16015 0.16022 0.16109 Eigenvalues --- 0.16845 0.17657 0.19994 0.20571 0.21154 Eigenvalues --- 0.22015 0.22687 0.22891 0.23118 0.23936 Eigenvalues --- 0.24252 0.24320 0.24382 0.24621 0.25009 Eigenvalues --- 0.25220 0.25801 0.26005 0.27304 0.28643 Eigenvalues --- 0.29307 0.30013 0.30898 0.31844 0.32378 Eigenvalues --- 0.33255 0.33782 0.34423 0.35028 0.35086 Eigenvalues --- 0.35273 0.35361 0.35391 0.35475 0.35488 Eigenvalues --- 0.35548 0.35665 0.35755 0.35864 0.35934 Eigenvalues --- 0.36074 0.36247 0.36618 0.40742 0.42501 Eigenvalues --- 0.42745 0.42993 0.43956 0.46063 0.46449 Eigenvalues --- 0.46890 0.47962 0.48413 0.49316 0.50049 Eigenvalues --- 0.51079 0.51750 0.52225 0.52993 0.53361 Eigenvalues --- 0.54979 0.56377 0.56541 0.59323 0.60646 Eigenvalues --- 0.65032 0.67547 1.35788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-9.97122549D-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: 0.83459 0.16541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29532 -0.00000 -0.00000 -0.00000 -0.00000 3.29532 R2 3.24084 0.00000 0.00000 0.00000 0.00000 3.24084 R3 2.54099 -0.00000 -0.00000 -0.00000 -0.00000 2.54099 R4 2.55795 -0.00000 -0.00000 -0.00000 -0.00000 2.55795 R5 1.85483 0.00000 0.00000 0.00000 0.00000 1.85483 R6 2.60613 -0.00000 0.00000 -0.00000 0.00000 2.60613 R7 2.55823 -0.00000 -0.00000 -0.00000 -0.00000 2.55823 R8 2.49687 -0.00000 -0.00000 -0.00000 -0.00000 2.49687 R9 2.56053 0.00000 0.00000 0.00000 0.00000 2.56053 R10 2.49264 0.00000 0.00000 0.00000 0.00000 2.49264 R11 2.53146 0.00000 0.00000 0.00000 0.00000 2.53146 R12 2.74701 0.00000 0.00000 0.00000 0.00000 2.74701 R13 2.45494 0.00000 0.00000 0.00000 0.00000 2.45494 R14 2.60338 -0.00000 -0.00000 -0.00000 -0.00000 2.60338 R15 2.18740 0.00000 0.00000 0.00000 0.00000 2.18740 R16 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 R17 2.04069 -0.00000 -0.00000 -0.00000 -0.00000 2.04069 R18 2.86523 0.00000 -0.00000 0.00000 0.00000 2.86523 R19 2.05061 -0.00000 -0.00000 -0.00000 -0.00000 2.05061 R20 2.06493 -0.00000 -0.00000 -0.00000 -0.00000 2.06493 R21 2.96287 0.00000 0.00000 0.00000 0.00000 2.96287 R22 2.77301 0.00000 0.00000 0.00000 0.00000 2.77301 R23 2.79387 0.00000 0.00000 0.00000 0.00000 2.79387 R24 2.77564 -0.00000 0.00000 0.00000 0.00000 2.77564 R25 2.98641 -0.00000 -0.00000 -0.00000 -0.00000 2.98641 R26 2.54023 0.00000 0.00000 0.00000 0.00000 2.54023 R27 2.04344 0.00000 0.00000 0.00000 0.00000 2.04344 R28 2.73290 0.00000 0.00000 0.00000 0.00000 2.73290 R29 2.54914 0.00000 -0.00000 -0.00000 -0.00000 2.54914 R30 2.05725 0.00000 0.00000 -0.00000 0.00000 2.05725 R31 2.51975 -0.00000 -0.00000 -0.00000 -0.00000 2.51975 R32 2.79167 0.00000 0.00000 0.00000 0.00000 2.79167 R33 2.04989 0.00000 -0.00000 0.00000 0.00000 2.04989 R34 2.57992 -0.00000 -0.00000 -0.00000 -0.00000 2.57992 R35 2.04002 -0.00000 -0.00000 -0.00000 -0.00000 2.04002 R36 2.78656 -0.00000 0.00000 -0.00000 -0.00000 2.78656 R37 2.64455 0.00000 0.00000 0.00000 0.00000 2.64455 R38 2.64302 0.00000 0.00000 0.00000 0.00000 2.64302 R39 2.61407 -0.00000 -0.00000 -0.00000 -0.00000 2.61407 R40 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R41 2.64279 0.00000 0.00000 0.00000 0.00000 2.64279 R42 2.04793 0.00000 0.00000 -0.00000 -0.00000 2.04793 R43 2.64081 0.00000 0.00000 -0.00000 -0.00000 2.64081 R44 2.70928 0.00000 0.00000 -0.00000 -0.00000 2.70928 R45 2.61591 -0.00000 -0.00000 -0.00000 -0.00000 2.61591 R46 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R47 2.04566 -0.00000 -0.00000 -0.00000 -0.00000 2.04566 A1 1.55364 -0.00000 0.00000 -0.00000 -0.00000 1.55364 A2 1.86980 -0.00000 -0.00000 -0.00000 -0.00000 1.86980 A3 1.79678 0.00000 0.00000 0.00000 0.00000 1.79678 A4 1.79616 0.00000 0.00000 0.00000 0.00000 1.79616 A5 1.90785 -0.00000 -0.00000 -0.00000 -0.00000 1.90785 A6 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A7 2.28029 0.00000 0.00000 -0.00000 -0.00000 2.28029 A8 1.95487 -0.00000 -0.00000 -0.00000 -0.00000 1.95487 A9 1.99790 -0.00000 -0.00000 -0.00000 -0.00000 1.99790 A10 2.15940 0.00000 0.00000 0.00000 0.00000 2.15940 A11 2.12589 -0.00000 -0.00000 -0.00000 -0.00000 2.12589 A12 1.92605 -0.00000 -0.00000 -0.00000 -0.00000 1.92605 A13 2.21200 0.00000 -0.00000 0.00000 0.00000 2.21200 A14 2.14513 0.00000 0.00000 0.00000 0.00000 2.14513 A15 1.93107 -0.00000 0.00000 0.00000 0.00000 1.93107 A16 1.88962 0.00000 0.00000 0.00000 0.00000 1.88962 A17 1.90190 0.00000 -0.00000 -0.00000 -0.00000 1.90190 A18 1.96148 0.00000 0.00000 0.00000 0.00000 1.96148 A19 1.87391 -0.00000 -0.00000 -0.00000 -0.00000 1.87391 A20 1.90508 0.00000 0.00000 0.00000 0.00000 1.90508 A21 1.97113 -0.00000 -0.00000 -0.00000 -0.00000 1.97113 A22 2.00511 -0.00000 -0.00000 -0.00000 -0.00000 2.00511 A23 2.00651 -0.00000 -0.00000 -0.00000 -0.00000 2.00651 A24 2.12706 0.00000 0.00000 0.00000 0.00000 2.12706 A25 2.10823 0.00000 0.00000 0.00000 0.00000 2.10823 A26 2.03178 0.00000 0.00000 -0.00000 -0.00000 2.03178 A27 2.15129 -0.00000 -0.00000 -0.00000 -0.00000 2.15129 A28 1.94684 0.00000 0.00000 -0.00000 -0.00000 1.94684 A29 2.08077 -0.00000 0.00000 0.00000 0.00000 2.08077 A30 2.10294 0.00000 -0.00000 0.00000 0.00000 2.10294 A31 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A32 2.08290 0.00000 0.00000 -0.00000 -0.00000 2.08290 A33 2.09989 0.00000 -0.00000 -0.00000 -0.00000 2.09989 A34 2.10752 0.00000 0.00000 0.00000 0.00000 2.10753 A35 2.07242 -0.00000 -0.00000 -0.00000 -0.00000 2.07242 A36 2.08692 -0.00000 0.00000 -0.00000 -0.00000 2.08692 A37 2.03454 -0.00000 -0.00000 -0.00000 -0.00000 2.03454 A38 2.06163 0.00000 0.00000 0.00000 0.00000 2.06163 A39 2.17211 0.00000 0.00000 0.00000 0.00000 2.17211 A40 2.12841 0.00000 0.00000 0.00000 0.00000 2.12841 A41 2.05354 -0.00000 0.00000 0.00000 0.00000 2.05354 A42 2.11365 0.00000 0.00000 0.00000 0.00000 2.11365 A43 2.10845 -0.00000 -0.00000 -0.00000 -0.00000 2.10845 A44 2.18928 -0.00000 -0.00000 -0.00000 -0.00000 2.18928 A45 2.02633 -0.00000 -0.00000 -0.00000 -0.00000 2.02633 A46 2.14653 -0.00000 0.00000 -0.00000 0.00000 2.14653 A47 1.92988 0.00000 0.00000 0.00000 0.00000 1.92988 A48 1.94075 0.00000 -0.00000 0.00000 -0.00000 1.94075 A49 1.98896 0.00000 0.00000 0.00000 0.00000 1.98896 A50 2.19490 -0.00000 0.00000 -0.00000 -0.00000 2.19490 A51 2.09904 0.00000 -0.00000 0.00000 0.00000 2.09905 A52 1.93383 -0.00000 -0.00000 -0.00000 -0.00000 1.93383 A53 2.10021 0.00000 0.00000 0.00000 0.00000 2.10021 A54 2.24913 -0.00000 0.00000 -0.00000 -0.00000 2.24913 A55 1.99344 0.00000 0.00000 0.00000 0.00000 1.99344 A56 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07771 A57 2.21204 -0.00000 -0.00000 -0.00000 -0.00000 2.21204 A58 2.12020 -0.00000 -0.00000 -0.00000 -0.00000 2.12020 A59 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A60 2.07433 0.00000 0.00000 0.00000 0.00000 2.07433 A61 2.10874 -0.00000 0.00000 -0.00000 -0.00000 2.10874 A62 2.10156 -0.00000 -0.00000 -0.00000 -0.00000 2.10156 A63 2.07289 0.00000 0.00000 0.00000 0.00000 2.07289 A64 2.09031 -0.00000 -0.00000 -0.00000 -0.00000 2.09031 A65 2.09877 0.00000 0.00000 0.00000 0.00000 2.09877 A66 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A67 2.09398 0.00000 0.00000 0.00000 0.00000 2.09398 A68 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A69 2.09530 -0.00000 0.00000 -0.00000 -0.00000 2.09530 A70 2.09019 0.00000 0.00000 0.00000 0.00000 2.09019 A71 2.09367 0.00000 -0.00000 0.00000 0.00000 2.09367 A72 2.09933 -0.00000 -0.00000 -0.00000 -0.00000 2.09933 A73 2.10883 -0.00000 -0.00000 -0.00000 -0.00000 2.10883 A74 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A75 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A76 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 A77 3.14184 0.00000 0.00000 0.00000 0.00000 3.14184 D1 0.00922 -0.00000 0.00000 0.00000 0.00000 0.00922 D2 3.12522 -0.00000 -0.00000 -0.00000 -0.00000 3.12522 D3 -0.00786 0.00000 -0.00000 -0.00000 -0.00000 -0.00786 D4 3.13999 0.00000 -0.00000 0.00000 0.00000 3.13999 D5 -0.81322 -0.00000 -0.00000 -0.00000 -0.00000 -0.81322 D6 1.73369 0.00000 -0.00000 -0.00000 -0.00000 1.73369 D7 2.95469 -0.00000 -0.00000 -0.00000 -0.00000 2.95469 D8 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D9 3.13398 0.00000 0.00000 0.00000 0.00000 3.13398 D10 0.00770 0.00000 0.00000 0.00000 0.00000 0.00770 D11 -3.13183 -0.00000 -0.00000 -0.00000 -0.00000 -3.13183 D12 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D13 3.12652 -0.00000 -0.00000 -0.00000 -0.00000 3.12652 D14 0.00524 0.00000 -0.00000 0.00000 0.00000 0.00524 D15 -3.13693 -0.00000 -0.00000 -0.00000 -0.00000 -3.13693 D16 -0.00507 -0.00000 -0.00000 -0.00000 -0.00000 -0.00507 D17 3.13455 0.00000 0.00000 0.00000 0.00000 3.13455 D18 -3.12956 0.00000 0.00000 0.00000 0.00000 -3.12956 D19 0.01006 0.00000 0.00000 0.00000 0.00000 0.01006 D20 -0.87105 0.00000 -0.00000 0.00000 0.00000 -0.87105 D21 -3.02768 0.00000 -0.00000 0.00000 0.00000 -3.02768 D22 1.18540 -0.00000 -0.00000 0.00000 0.00000 1.18540 D23 2.25190 0.00000 -0.00000 0.00000 0.00000 2.25190 D24 0.09527 -0.00000 -0.00000 0.00000 -0.00000 0.09527 D25 -1.97484 -0.00000 -0.00000 0.00000 -0.00000 -1.97484 D26 -0.00787 0.00000 0.00000 0.00000 0.00000 -0.00787 D27 -3.12542 0.00000 0.00000 0.00000 0.00000 -3.12542 D28 0.00161 -0.00000 -0.00000 -0.00000 -0.00000 0.00161 D29 -3.14059 -0.00000 -0.00000 0.00000 -0.00000 -3.14059 D30 1.14989 -0.00000 0.00000 -0.00000 -0.00000 1.14989 D31 -1.35012 0.00000 0.00000 -0.00000 -0.00000 -1.35012 D32 -2.65867 -0.00000 -0.00000 -0.00000 -0.00000 -2.65867 D33 -3.01868 0.00000 0.00000 0.00000 0.00000 -3.01868 D34 0.76449 0.00000 0.00000 -0.00000 -0.00000 0.76449 D35 -0.54406 0.00000 0.00000 0.00000 0.00000 -0.54406 D36 -0.92360 0.00000 0.00000 0.00000 0.00000 -0.92360 D37 2.85957 0.00000 0.00000 -0.00000 -0.00000 2.85957 D38 1.55102 -0.00000 0.00000 0.00000 0.00000 1.55102 D39 -0.03822 -0.00000 -0.00000 -0.00000 -0.00000 -0.03822 D40 -2.56371 -0.00000 -0.00000 0.00000 0.00000 -2.56371 D41 2.45041 -0.00000 -0.00000 -0.00000 -0.00000 2.45041 D42 -0.07508 -0.00000 -0.00000 0.00000 0.00000 -0.07508 D43 0.10046 0.00000 0.00000 0.00000 0.00000 0.10046 D44 2.67369 0.00000 0.00000 -0.00000 -0.00000 2.67369 D45 -2.36162 0.00000 0.00000 0.00000 0.00000 -2.36162 D46 0.21161 0.00000 0.00000 -0.00000 -0.00000 0.21161 D47 -2.85304 0.00000 0.00000 0.00000 0.00000 -2.85304 D48 0.30299 0.00000 0.00000 0.00000 0.00000 0.30299 D49 -0.25772 -0.00000 0.00000 -0.00000 -0.00000 -0.25772 D50 2.89831 -0.00000 -0.00000 -0.00000 -0.00000 2.89831 D51 2.32127 0.00000 0.00000 0.00000 0.00000 2.32127 D52 -0.80588 0.00000 0.00000 0.00000 0.00000 -0.80588 D53 0.03128 0.00000 -0.00000 0.00000 0.00000 0.03128 D54 3.04261 -0.00000 -0.00000 -0.00000 -0.00000 3.04261 D55 -2.52024 0.00000 0.00000 0.00000 0.00000 -2.52024 D56 0.49109 -0.00000 -0.00000 0.00000 0.00000 0.49109 D57 1.19205 0.00000 -0.00000 0.00000 0.00000 1.19205 D58 -2.07980 -0.00000 -0.00000 -0.00000 -0.00000 -2.07980 D59 -0.21470 0.00000 -0.00000 0.00000 -0.00000 -0.21470 D60 -2.56660 0.00000 -0.00000 -0.00000 -0.00000 -2.56660 D61 2.31340 0.00000 0.00000 0.00000 0.00000 2.31340 D62 -0.03850 0.00000 0.00000 0.00000 0.00000 -0.03850 D63 3.13317 0.00000 -0.00000 0.00000 0.00000 3.13317 D64 -0.20397 0.00000 -0.00000 0.00000 0.00000 -0.20397 D65 -0.02300 0.00000 -0.00000 0.00000 0.00000 -0.02300 D66 2.92305 0.00000 0.00000 0.00000 0.00000 2.92305 D67 -2.84882 -0.00000 0.00000 -0.00000 -0.00000 -2.84882 D68 0.46908 -0.00000 0.00000 0.00000 0.00000 0.46908 D69 0.48438 -0.00000 -0.00000 0.00000 -0.00000 0.48438 D70 -2.48090 -0.00000 0.00000 0.00000 0.00000 -2.48090 D71 -0.25718 -0.00000 0.00000 -0.00000 -0.00000 -0.25718 D72 2.69569 -0.00000 -0.00000 -0.00000 -0.00000 2.69569 D73 2.76664 -0.00000 -0.00000 -0.00000 -0.00000 2.76664 D74 -0.24019 0.00000 0.00000 0.00000 0.00000 -0.24019 D75 -0.09142 0.00000 -0.00000 0.00000 -0.00000 -0.09142 D76 3.02309 -0.00000 -0.00000 -0.00000 -0.00000 3.02309 D77 1.24749 0.00000 -0.00000 0.00000 -0.00000 1.24749 D78 -1.92118 -0.00000 -0.00000 -0.00000 -0.00000 -1.92118 D79 -2.68799 0.00000 -0.00000 0.00000 -0.00000 -2.68799 D80 0.42652 0.00000 -0.00000 -0.00000 -0.00000 0.42652 D81 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D82 -3.13558 -0.00000 0.00000 -0.00000 0.00000 -3.13558 D83 3.14002 -0.00000 0.00000 -0.00000 0.00000 3.14002 D84 -0.00092 -0.00000 0.00000 -0.00000 -0.00000 -0.00092 D85 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14158 D86 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D87 -0.00068 0.00000 0.00001 0.00000 0.00001 -0.00067 D88 3.14090 0.00000 0.00000 0.00000 0.00001 3.14091 D89 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D90 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D91 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D92 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D93 -3.14145 -0.00000 -0.00000 -0.00000 -0.00000 -3.14145 D94 0.00009 -0.00000 -0.00000 -0.00000 -0.00000 0.00009 D95 0.00013 -0.00000 -0.00000 -0.00000 -0.00000 0.00013 D96 -3.14152 0.00000 -0.00000 -0.00000 -0.00000 -3.14152 D97 -0.00024 0.00000 -0.00000 -0.00000 -0.00000 -0.00024 D98 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D99 3.14118 0.00000 -0.00000 0.00000 -0.00000 3.14117 D100 -0.00028 -0.00000 -0.00000 0.00000 -0.00000 -0.00028 D101 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D102 -3.14127 -0.00000 0.00000 -0.00000 0.00000 -3.14127 D103 3.14157 -0.00000 -0.00000 -0.00000 -0.00000 3.14157 D104 0.00019 -0.00000 -0.00000 0.00000 -0.00000 0.00019 D105 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 D106 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D107 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D108 -0.00023 0.00000 -0.00000 0.00000 0.00000 -0.00023 D109 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D110 3.14139 -0.00000 0.00000 0.00000 0.00000 3.14139 D111 3.14149 0.00000 0.00000 -0.00000 -0.00000 3.14149 D112 -0.00005 -0.00000 0.00000 -0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.480863D-12 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7438 -DE/DX = 0.0 ! ! R2 R(1,23) 1.715 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3446 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3536 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9815 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3791 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3538 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3213 -DE/DX = 0.0 ! ! R9 R(7,8) 1.355 -DE/DX = 0.0 ! ! R10 R(7,11) 1.319 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3396 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4537 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2991 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3777 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1575 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0806 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0799 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5162 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0851 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0927 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5679 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4674 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4785 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4688 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5803 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3442 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0813 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4462 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3489 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0887 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3334 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4773 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0848 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3652 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0795 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4746 -DE/DX = 0.0 ! ! R37 R(25,26) 1.3994 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3986 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3833 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0837 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3985 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0837 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3975 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4337 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3843 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0839 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0825 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0167 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.1316 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.948 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.9122 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.3119 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0303 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.6509 -DE/DX = 0.0 ! ! A8 A(22,9,24) 112.0059 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.471 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.7244 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.8045 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3548 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.7381 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.907 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.6421 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2674 -DE/DX = 0.0 ! ! A17 A(8,13,43) 108.9706 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3847 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3669 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.1533 -DE/DX = 0.0 ! ! A21 A(4,14,13) 112.9374 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.8842 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9646 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.8718 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.7924 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.4127 -DE/DX = 0.0 ! ! A27 A(14,15,20) 123.2598 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.5458 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.2194 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.4898 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3384 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3415 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.3148 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.7523 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.7409 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.5717 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.5703 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.1229 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.4527 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.9488 -DE/DX = 0.0 ! ! A41 A(3,20,15) 117.6595 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.103 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.8053 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.4364 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.9872 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.574 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.1966 -DE/DX = 0.0 ! ! A49 A(1,22,9) 113.9588 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.7586 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.2664 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.8 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.3332 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8656 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.2154 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0438 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.7407 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.4785 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6713 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.8502 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.8219 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4103 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7678 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.7659 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2509 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.9833 -DE/DX = 0.0 ! ! A67 A(27,28,29) 119.976 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.9723 -DE/DX = 0.0 ! ! A69 A(29,28,31) 120.0517 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7591 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.9583 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2826 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.827 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9709 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.2022 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9976 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0143 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.5284 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.062 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.4502 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.9082 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -46.5942 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 99.3331 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 169.2914 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.47 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.564 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4411 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4404 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.005 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.1362 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.3005 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7328 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2903 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5966 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.3103 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 0.5765 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.9074 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -173.4732 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 67.9183 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 129.0244 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 5.4585 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -113.1499 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.451 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.0732 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) 0.092 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.9424 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 65.884 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -77.3564 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -152.3306 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -172.9576 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 43.802 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -31.1722 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -52.9186 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 163.8411 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 88.8668 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.1899 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8896 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.3979 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -4.3017 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 5.7562 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.1914 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -135.3109 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 12.1242 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -163.4673 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 17.3599 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -14.7663 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 166.0609 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 132.9993 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -46.1736 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 1.7922 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 174.3289 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.3991 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 28.1376 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 68.2992 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -119.164 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.3012 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.0553 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 132.5483 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -2.2058 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.5176 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.6865 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.3177 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.4782 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -163.2256 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 26.8764 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 27.7531 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -142.145 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.7355 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.4519 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 158.5166 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -13.7617 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -5.2383 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 173.2102 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 71.476 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -110.0756 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -154.0105 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 24.4379 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.3072 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.6553 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) 179.9099 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) -0.0525 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -179.9994 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 0.0 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) -0.0385 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) 179.9608 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.994 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 0.0165 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.0067 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -179.9829 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) -179.9918 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) 0.005 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) 0.0075 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) -179.9956 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.0136 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) 179.9943 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.9761 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.016 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) 0.0065 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9814 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.9986 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) 0.0107 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.0075 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) 179.9989 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9954 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.0131 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) -0.0146 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9886 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) 179.994 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) -0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.732444 5.276440 7.318766 2 9 0 -1.124403 7.878678 3.771746 3 9 0 3.833921 9.718404 3.960068 4 8 0 3.139082 5.677524 4.877586 5 1 0 3.376424 5.429723 3.957983 6 7 0 5.319163 7.406067 0.969669 7 7 0 4.495508 6.001710 2.519275 8 7 0 4.997233 7.113005 3.110251 9 7 0 2.016838 7.547589 8.471756 10 7 0 -0.447666 9.373954 15.437953 11 6 0 4.708895 6.227694 1.237368 12 6 0 5.478514 7.936212 2.169399 13 6 0 4.933968 7.260255 4.555042 14 6 0 3.530276 6.987457 5.059167 15 6 0 2.380726 8.044582 4.920321 16 6 0 1.044454 7.520385 4.566176 17 6 0 0.090675 8.348016 4.105431 18 6 0 0.283296 9.778573 4.194115 19 6 0 1.558782 10.217513 4.182691 20 6 0 2.589530 9.395961 4.384066 21 6 0 3.039319 7.615323 6.291256 22 6 0 2.290196 6.928050 7.363104 23 6 0 1.089559 5.482293 8.895305 24 6 0 1.332988 6.743730 9.357239 25 6 0 0.942550 7.293530 10.668602 26 6 0 0.246904 6.522312 11.606533 27 6 0 -0.112780 7.051949 12.832768 28 6 0 0.221319 8.374062 13.142951 29 6 0 0.915994 9.154758 12.215142 30 6 0 1.270552 8.614371 10.991012 31 6 0 -0.148922 8.927355 14.412695 32 1 0 4.414272 5.518370 0.477284 33 1 0 5.925157 8.892216 2.399021 34 1 0 0.837597 6.466760 4.694178 35 1 0 -0.579360 10.398772 4.431475 36 1 0 3.646317 8.420493 6.691195 37 1 0 0.579834 4.667493 9.386908 38 1 0 -0.019827 5.496005 11.383255 39 1 0 -0.651473 6.446413 13.552197 40 1 0 1.174762 10.179377 12.455828 41 1 0 1.808583 9.212726 10.266900 42 1 0 5.278480 8.256969 4.810772 43 1 0 5.595318 6.522929 5.016549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.245433 0.000000 3 F 5.952151 5.291979 0.000000 4 O 2.845849 4.923948 4.201590 0.000000 5 H 3.744467 5.127330 4.313014 0.981533 0.000000 6 N 7.596769 7.042339 4.061445 4.797128 4.075560 7 N 5.585307 6.055997 4.040717 2.739821 1.910340 8 N 5.634130 6.204697 2.977178 2.938845 2.485781 9 N 2.562885 5.662782 5.326308 4.204121 5.167976 10 N 9.352203 11.781096 12.255304 11.749456 12.726757 11 C 6.837218 6.570859 4.512619 4.002273 3.132727 12 C 6.900971 6.794802 3.014530 4.231890 3.728310 13 C 4.671556 6.140021 2.758006 2.414681 2.476543 14 C 3.356421 4.910984 2.959441 1.379104 1.913847 15 C 3.719599 3.692246 2.415687 2.485939 2.958884 16 C 3.617371 2.337399 3.602746 2.807237 3.190432 17 C 4.738724 1.344633 3.988858 4.125595 4.397081 18 C 5.668569 2.402002 3.558839 5.043932 5.341881 19 C 5.854855 3.583087 2.339856 4.857132 5.126134 20 C 5.130060 4.058372 1.353608 3.791088 4.065931 21 C 2.869507 4.873794 3.238639 2.400725 3.214755 22 C 1.743808 5.045893 4.663670 2.908990 3.875529 23 C 1.714979 6.074137 7.059230 4.514502 5.441477 24 C 2.543202 6.206820 6.650775 4.946318 5.920660 25 C 3.989234 7.223664 7.697043 6.400945 7.377665 26 C 4.705739 8.068711 9.030511 7.372726 8.335945 27 C 6.079597 9.154724 10.070315 8.703365 9.673054 28 C 6.767562 9.480288 9.959091 9.170656 10.148274 29 C 6.299400 8.779666 8.773725 8.418611 9.386708 30 C 4.984026 7.641652 7.564649 7.034945 8.002511 31 C 8.197106 10.736902 11.213662 10.596729 11.574217 32 H 7.352319 6.863050 5.486973 4.584113 3.633214 33 H 7.406522 7.253132 2.737283 4.923387 4.573320 34 H 3.017627 2.587245 4.482195 2.439952 2.839556 35 H 6.318162 2.661426 4.490231 6.026277 6.368977 36 H 3.733875 5.619298 3.029658 3.327213 4.060542 37 H 2.444696 6.689258 8.096381 5.282413 6.154278 38 H 4.431561 8.051849 9.369298 7.234319 8.165389 39 H 6.775512 9.896073 11.083033 9.497808 10.454978 40 H 7.123146 9.273223 8.914122 9.030780 9.980977 41 H 4.918499 7.250456 6.643330 6.581230 7.521414 42 H 5.267633 6.497660 2.224014 3.351869 3.512603 43 H 4.666448 6.967227 3.798649 2.601369 2.690567 6 7 8 9 10 6 N 0.000000 7 N 2.247644 0.000000 8 N 2.184403 1.354975 0.000000 9 N 8.197969 6.630654 6.149582 0.000000 10 N 15.699049 14.237249 13.664958 7.611655 0.000000 11 C 1.353755 1.319048 2.091555 7.831070 15.431970 12 C 1.321287 2.197956 1.339590 7.200967 14.602782 13 C 3.608953 2.433214 1.453653 4.892121 12.323451 14 C 4.483230 2.890402 2.442540 3.774918 11.368315 15 C 4.964853 3.796136 3.315162 3.604456 10.972130 16 C 5.587582 4.290216 4.232037 4.024900 11.129136 17 C 6.169064 5.236754 5.156544 4.838965 11.391595 18 C 6.433179 5.900213 5.522790 5.126467 11.274836 19 C 5.689306 5.400399 4.755107 5.072907 11.463785 20 C 4.802987 4.316380 3.554086 4.522573 11.463572 21 C 5.793166 4.353398 3.768892 2.409281 9.945547 22 C 7.090780 5.402239 5.044702 1.299100 8.870261 23 C 9.187283 7.247348 7.169100 2.303191 7.766230 24 C 9.310189 7.570329 7.251753 1.377650 6.860313 25 C 10.641274 8.983532 8.579145 2.458612 5.385868 26 C 11.817433 10.044896 9.751993 3.743086 4.826393 27 C 13.052376 11.344931 10.983775 4.878459 3.505831 28 C 13.233058 11.694411 11.182786 5.072181 2.591208 29 C 12.202725 10.805761 10.184514 4.219928 3.506298 30 C 10.875595 9.433804 8.845826 2.835775 4.827476 31 C 14.592094 13.098991 12.550698 6.472173 1.157521 32 H 2.150504 2.099986 3.132925 8.589353 16.196468 33 H 2.149166 3.226977 2.128962 7.345821 14.520974 34 H 5.902432 4.280980 4.497670 4.102303 11.204124 35 H 7.465451 6.981758 6.606079 5.585101 11.054870 36 H 6.046763 4.896586 4.044461 2.566624 9.704409 37 H 10.040465 8.017295 8.055456 3.346257 7.734448 38 H 11.857315 9.960629 9.809596 4.102905 5.626910 39 H 13.960281 12.182551 11.890604 5.843231 3.488282 40 H 12.521948 11.278978 10.552428 4.848529 3.489132 41 H 10.100826 8.806582 8.111347 2.457355 5.644152 42 H 3.934433 3.309108 2.068701 4.954224 12.123258 43 H 4.151317 2.778062 2.083235 5.078770 12.379486 11 12 13 14 15 11 C 0.000000 12 C 2.092852 0.000000 13 C 3.481925 2.538650 0.000000 14 C 4.070937 3.611998 1.516216 0.000000 15 C 4.720762 4.144346 2.695856 1.567882 0.000000 16 C 5.116654 5.057503 3.898218 2.589665 1.478453 17 C 5.835195 5.739913 4.984261 3.819894 2.449582 18 C 6.398204 5.872312 5.301032 4.368240 2.816614 19 C 5.875099 4.962053 4.502877 3.884361 2.437483 20 C 4.942806 3.921969 3.175982 2.672388 1.468807 21 C 5.500435 4.800245 2.594264 1.467412 1.580339 22 C 6.623084 6.177081 3.871059 2.617146 2.687383 23 C 8.502895 8.397765 6.064529 4.789423 4.902340 24 C 8.808822 8.382866 6.024528 4.833312 4.740909 25 C 10.211246 9.655282 7.301242 6.185125 5.972869 26 C 11.292287 10.882479 8.499215 7.339271 7.181639 27 C 12.584961 12.072776 9.697102 8.585155 8.355221 28 C 12.903029 12.175741 9.859097 8.844175 8.507835 29 C 11.977701 11.100378 8.854964 7.920836 7.522789 30 C 10.613764 9.797331 7.528343 6.552861 6.197615 31 C 14.299503 13.511058 11.215538 10.236610 9.863243 32 H 1.080588 3.137168 4.464567 4.892168 5.500693 33 H 3.150937 1.079889 2.879962 4.054619 4.431526 34 H 5.195540 5.483786 4.174835 2.766742 2.218538 35 H 7.454251 6.919467 6.345261 5.377748 3.813567 36 H 5.973414 4.902868 2.750881 2.174988 2.208851 37 H 9.268137 9.315257 7.001986 5.728584 5.882035 38 H 11.217629 11.003704 8.618419 7.404171 7.350334 39 H 13.432661 13.014005 10.621124 9.482157 9.287500 40 H 12.408052 11.373860 9.223628 8.393295 7.924366 41 H 9.942568 8.981503 6.797462 5.919166 5.502528 42 H 4.148686 2.668286 1.085139 2.174759 2.907591 43 H 3.892958 3.180766 1.092713 2.117074 3.557849 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 C 2.411888 1.446189 0.000000 19 C 2.772381 2.378304 1.348949 0.000000 20 C 2.436844 2.723987 2.345461 1.333395 0.000000 21 C 2.639015 3.742883 4.083297 3.661889 2.647708 22 C 3.118580 4.179310 4.711223 4.633634 3.880059 23 C 4.785103 5.670365 6.419445 6.697105 6.157759 24 C 4.862174 5.630148 6.080294 6.236514 5.774572 25 C 6.107492 6.701705 6.966279 7.141181 6.828481 26 C 7.155338 7.721667 8.096203 8.395771 8.118485 27 C 8.360333 8.825395 9.067397 9.361557 9.174826 28 C 8.658371 9.038503 9.058596 9.245182 9.130760 29 C 7.822682 8.191423 8.070089 8.127909 8.011533 30 C 6.521229 6.991014 6.966193 7.000455 6.782501 31 C 10.017866 10.326313 10.263077 10.451495 10.406349 32 H 5.664166 6.313781 7.002079 6.630671 5.798994 33 H 5.513596 6.103209 5.986533 4.899298 3.914150 34 H 1.081342 2.107994 3.394911 3.853554 3.427194 35 H 3.307571 2.181938 1.088651 2.160185 3.324115 36 H 3.477871 4.397047 4.403373 3.725544 2.718673 37 H 5.620882 6.455968 7.292200 7.671046 7.171173 38 H 7.190506 7.817474 8.373530 8.754015 8.426568 39 H 9.207505 9.664795 9.977513 10.338959 10.161622 40 H 8.326694 8.617324 8.319331 8.282134 8.232172 41 H 5.995512 6.454660 6.286923 6.171677 5.937271 42 H 4.304574 5.236326 5.258080 4.251396 2.951242 43 H 4.680611 5.870449 6.284361 5.535241 4.205842 21 22 23 24 25 21 C 0.000000 22 C 1.477290 0.000000 23 C 3.890045 2.424744 0.000000 24 C 3.615451 2.219639 1.365234 0.000000 25 C 4.864272 3.588320 2.539050 1.474583 0.000000 26 C 6.102821 4.727193 3.023651 2.507574 1.399434 27 C 7.283165 5.975522 4.406024 3.776843 2.419855 28 C 7.447317 6.306967 5.211398 4.269123 2.794660 29 C 6.478487 5.512616 4.953629 3.762253 2.420054 30 C 5.119994 4.128567 3.772884 2.484433 1.398625 31 C 8.822929 7.722904 6.621470 5.702798 4.228347 32 H 6.331664 7.342575 9.050862 9.478893 10.911783 33 H 5.010790 6.458561 8.787053 8.609344 9.786120 34 H 2.952530 3.073434 4.322283 4.697474 6.032272 35 H 4.929625 5.373519 6.847104 6.424917 7.131654 36 H 1.084757 2.125538 4.475280 3.907789 4.939652 37 H 4.931716 3.482992 1.079533 2.208820 2.944551 38 H 6.307006 4.852687 2.724117 2.737091 2.160555 39 H 8.228581 6.869516 5.064322 4.650178 3.402004 40 H 6.932020 6.144197 5.894674 4.629250 3.402383 41 H 4.457819 3.726087 4.039108 2.673876 2.143523 42 H 2.759961 4.148526 6.475284 6.207025 7.351372 43 H 3.057996 4.073607 6.035689 6.087512 7.361235 26 27 28 29 30 26 C 0.000000 27 C 1.383307 0.000000 28 C 2.406286 1.398507 0.000000 29 C 2.783498 2.421084 1.397458 0.000000 30 C 2.409031 2.783314 2.406134 1.384278 0.000000 31 C 3.716914 2.452473 1.433687 2.452549 3.717631 32 H 11.926233 13.247793 13.643861 12.776485 11.402046 33 H 11.074172 12.194521 12.175150 11.023469 9.775727 34 H 6.937770 8.214761 8.683281 7.987264 6.667068 35 H 8.197019 9.055421 8.979441 8.023037 7.045124 36 H 6.270538 7.329573 7.304651 6.205465 4.916327 37 H 2.911690 4.247269 5.289145 5.314835 4.316027 38 H 1.083654 2.128542 3.381997 3.867076 3.397520 39 H 2.144399 1.083716 2.155245 3.402911 3.867026 40 H 3.867343 3.403036 2.154147 1.083851 2.145718 41 H 3.387003 3.865782 3.390345 2.143764 1.082518 42 H 8.631811 9.740132 9.747502 8.640718 7.374726 43 H 8.487251 9.693066 9.916904 8.980108 7.666286 31 32 33 34 35 31 C 0.000000 32 H 15.054553 0.000000 33 H 13.461947 4.166375 0.000000 34 H 10.073595 5.610191 6.085544 0.000000 35 H 10.098271 8.024357 6.979206 4.187780 0.000000 36 H 8.618718 6.901069 4.882458 3.961573 5.184232 37 H 6.628427 9.736955 9.759678 5.032446 7.664698 38 H 4.579120 11.772932 11.295731 6.813317 8.525106 39 H 2.673591 14.052628 13.176773 8.982329 9.940518 40 H 2.673766 13.255373 11.196536 8.610483 8.216771 41 H 4.593569 10.783063 8.885518 6.287955 6.415696 42 H 11.050024 5.198643 2.576484 4.789560 6.248637 43 H 11.272316 4.796763 3.545951 4.768962 7.313762 36 37 38 39 40 36 H 0.000000 37 H 5.545736 0.000000 38 H 6.633903 2.243084 0.000000 39 H 8.333146 4.693645 2.450829 0.000000 40 H 6.514081 6.336646 4.950902 4.297927 0.000000 41 H 4.097629 4.789922 4.289912 4.949499 2.475389 42 H 2.495333 7.476806 8.882146 10.717041 8.887240 43 H 3.194338 6.906357 8.550987 10.577596 9.394350 41 42 43 41 H 0.000000 42 H 6.536282 0.000000 43 H 7.010032 1.774718 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3201957 0.0637637 0.0616370 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.00037 -24.79837 -24.78690 -19.25078 -14.51394 Alpha occ. eigenvalues -- -14.45260 -14.42083 -14.41739 -14.41148 -10.37304 Alpha occ. eigenvalues -- -10.36926 -10.35711 -10.34863 -10.34201 -10.33013 Alpha occ. eigenvalues -- -10.32398 -10.32126 -10.31803 -10.31489 -10.31128 Alpha occ. eigenvalues -- -10.31065 -10.30107 -10.30010 -10.29605 -10.28906 Alpha occ. eigenvalues -- -10.28826 -10.28735 -10.28079 -10.27660 -10.24906 Alpha occ. eigenvalues -- -8.06191 -6.02688 -6.02285 -6.01999 -1.31467 Alpha occ. eigenvalues -- -1.30632 -1.18611 -1.15010 -1.06755 -1.00455 Alpha occ. eigenvalues -- -0.99904 -0.99120 -0.96467 -0.94374 -0.93139 Alpha occ. eigenvalues -- -0.89465 -0.88901 -0.84842 -0.84466 -0.83802 Alpha occ. eigenvalues -- -0.83119 -0.79994 -0.74046 -0.72551 -0.71958 Alpha occ. eigenvalues -- -0.70259 -0.69976 -0.69618 -0.68485 -0.65632 Alpha occ. eigenvalues -- -0.64276 -0.63538 -0.63235 -0.62222 -0.60992 Alpha occ. eigenvalues -- -0.60687 -0.59071 -0.58344 -0.56594 -0.56228 Alpha occ. eigenvalues -- -0.55441 -0.54532 -0.53990 -0.53594 -0.53219 Alpha occ. eigenvalues -- -0.52213 -0.51523 -0.51018 -0.50608 -0.50510 Alpha occ. eigenvalues -- -0.50323 -0.49116 -0.48361 -0.47767 -0.47404 Alpha occ. eigenvalues -- -0.46933 -0.45640 -0.44833 -0.44563 -0.44232 Alpha occ. eigenvalues -- -0.43581 -0.43246 -0.42372 -0.42068 -0.40268 Alpha occ. eigenvalues -- -0.39559 -0.38907 -0.36562 -0.36099 -0.35748 Alpha occ. eigenvalues -- -0.35313 -0.34581 -0.34145 -0.33293 -0.32670 Alpha occ. eigenvalues -- -0.30732 -0.28604 -0.26953 Alpha virt. eigenvalues -- -0.05603 -0.02094 0.01444 0.03402 0.04434 Alpha virt. eigenvalues -- 0.06153 0.07699 0.08652 0.08930 0.09528 Alpha virt. eigenvalues -- 0.11262 0.12783 0.13794 0.15348 0.15943 Alpha virt. eigenvalues -- 0.16378 0.16906 0.17704 0.18303 0.18704 Alpha virt. eigenvalues -- 0.19027 0.19930 0.20224 0.21009 0.21364 Alpha virt. eigenvalues -- 0.21967 0.22788 0.23494 0.24317 0.24841 Alpha virt. eigenvalues -- 0.25043 0.25580 0.26054 0.26751 0.28734 Alpha virt. eigenvalues -- 0.29052 0.29854 0.30287 0.30717 0.31255 Alpha virt. eigenvalues -- 0.32771 0.33473 0.34962 0.35627 0.36001 Alpha virt. eigenvalues -- 0.37670 0.38190 0.38583 0.40188 0.40878 Alpha virt. eigenvalues -- 0.41492 0.42427 0.43499 0.44981 0.45731 Alpha virt. eigenvalues -- 0.46226 0.47952 0.48928 0.50777 0.52022 Alpha virt. eigenvalues -- 0.52663 0.53891 0.54966 0.55161 0.55306 Alpha virt. eigenvalues -- 0.56392 0.56837 0.57545 0.57617 0.58317 Alpha virt. eigenvalues -- 0.59148 0.59578 0.59813 0.60440 0.60593 Alpha virt. eigenvalues -- 0.60873 0.61403 0.61593 0.62295 0.62970 Alpha virt. eigenvalues -- 0.63735 0.63862 0.64110 0.64867 0.65158 Alpha virt. eigenvalues -- 0.65610 0.65779 0.66208 0.67431 0.67849 Alpha virt. eigenvalues -- 0.68331 0.68982 0.70240 0.70670 0.70881 Alpha virt. eigenvalues -- 0.70951 0.71359 0.72223 0.72520 0.73442 Alpha virt. eigenvalues -- 0.73603 0.74639 0.75244 0.76056 0.76764 Alpha virt. eigenvalues -- 0.77604 0.78104 0.79498 0.79964 0.81354 Alpha virt. eigenvalues -- 0.81894 0.82472 0.83132 0.83615 0.84123 Alpha virt. eigenvalues -- 0.84208 0.84901 0.85243 0.85614 0.87079 Alpha virt. eigenvalues -- 0.87395 0.88156 0.88317 0.88668 0.89152 Alpha virt. eigenvalues -- 0.89780 0.90077 0.90444 0.91436 0.91727 Alpha virt. eigenvalues -- 0.92138 0.92450 0.93351 0.94076 0.94809 Alpha virt. eigenvalues -- 0.95224 0.96909 0.97099 0.97474 0.98648 Alpha virt. eigenvalues -- 0.99155 0.99775 1.00792 1.02233 1.02712 Alpha virt. eigenvalues -- 1.04182 1.04712 1.05278 1.06362 1.06988 Alpha virt. eigenvalues -- 1.07858 1.08942 1.09520 1.10199 1.10964 Alpha virt. eigenvalues -- 1.13624 1.15626 1.16391 1.17223 1.17773 Alpha virt. eigenvalues -- 1.19852 1.20900 1.21411 1.23090 1.24194 Alpha virt. eigenvalues -- 1.25651 1.25751 1.26424 1.27119 1.29504 Alpha virt. eigenvalues -- 1.29803 1.31299 1.31486 1.33296 1.33483 Alpha virt. eigenvalues -- 1.35152 1.36694 1.37893 1.38315 1.38633 Alpha virt. eigenvalues -- 1.40396 1.40540 1.41006 1.41988 1.42611 Alpha virt. eigenvalues -- 1.43417 1.44088 1.44715 1.45157 1.46343 Alpha virt. eigenvalues -- 1.46800 1.47380 1.48252 1.48628 1.49377 Alpha virt. eigenvalues -- 1.50039 1.51392 1.52246 1.53781 1.54298 Alpha virt. eigenvalues -- 1.55566 1.56469 1.57867 1.58268 1.58474 Alpha virt. eigenvalues -- 1.59054 1.59654 1.59778 1.61242 1.62991 Alpha virt. eigenvalues -- 1.65093 1.67696 1.69564 1.71446 1.72211 Alpha virt. eigenvalues -- 1.72872 1.73695 1.74595 1.78021 1.78804 Alpha virt. eigenvalues -- 1.79074 1.80328 1.81673 1.82101 1.84179 Alpha virt. eigenvalues -- 1.84498 1.85460 1.86951 1.87291 1.87605 Alpha virt. eigenvalues -- 1.88097 1.88895 1.89915 1.90027 1.92043 Alpha virt. eigenvalues -- 1.93636 1.93933 1.94594 1.94943 1.96428 Alpha virt. eigenvalues -- 1.97023 1.98561 1.98776 1.99496 2.00004 Alpha virt. eigenvalues -- 2.00993 2.01012 2.01426 2.02497 2.03818 Alpha virt. eigenvalues -- 2.04008 2.04063 2.05024 2.05528 2.06468 Alpha virt. eigenvalues -- 2.07226 2.07773 2.08401 2.09433 2.10328 Alpha virt. eigenvalues -- 2.11719 2.12974 2.13766 2.13931 2.15598 Alpha virt. eigenvalues -- 2.17109 2.17512 2.18139 2.18869 2.19678 Alpha virt. eigenvalues -- 2.20861 2.21803 2.22501 2.24456 2.25069 Alpha virt. eigenvalues -- 2.26631 2.26840 2.28601 2.29774 2.31420 Alpha virt. eigenvalues -- 2.32419 2.33965 2.34501 2.34853 2.35305 Alpha virt. eigenvalues -- 2.35951 2.36911 2.37599 2.37735 2.39783 Alpha virt. eigenvalues -- 2.40885 2.42520 2.42914 2.43925 2.45366 Alpha virt. eigenvalues -- 2.45888 2.46663 2.47293 2.48044 2.48526 Alpha virt. eigenvalues -- 2.49328 2.51105 2.52192 2.52680 2.53949 Alpha virt. eigenvalues -- 2.54240 2.55308 2.55973 2.56365 2.56714 Alpha virt. eigenvalues -- 2.57400 2.59910 2.60448 2.60965 2.63514 Alpha virt. eigenvalues -- 2.64252 2.64651 2.65400 2.66519 2.66664 Alpha virt. eigenvalues -- 2.66925 2.68037 2.69041 2.69369 2.69808 Alpha virt. eigenvalues -- 2.70685 2.71612 2.72758 2.73810 2.74177 Alpha virt. eigenvalues -- 2.74941 2.75678 2.76455 2.77206 2.80573 Alpha virt. eigenvalues -- 2.80968 2.83164 2.84190 2.84595 2.86158 Alpha virt. eigenvalues -- 2.87448 2.89881 2.90786 2.91151 2.92284 Alpha virt. eigenvalues -- 2.93415 2.94158 2.96620 2.97540 2.99756 Alpha virt. eigenvalues -- 3.02033 3.03604 3.04587 3.09089 3.10838 Alpha virt. eigenvalues -- 3.12102 3.12371 3.13421 3.15741 3.16221 Alpha virt. eigenvalues -- 3.19288 3.22868 3.25703 3.26175 3.27120 Alpha virt. eigenvalues -- 3.32587 3.33450 3.33961 3.37516 3.43676 Alpha virt. eigenvalues -- 3.47509 3.47828 3.49888 3.52350 3.54674 Alpha virt. eigenvalues -- 3.56726 3.59288 3.59678 3.63626 3.67496 Alpha virt. eigenvalues -- 3.83717 3.91571 4.02563 4.07420 4.10730 Alpha virt. eigenvalues -- 4.11536 4.13357 4.16967 4.18775 4.20933 Alpha virt. eigenvalues -- 4.21237 4.22946 4.24801 4.27943 4.33474 Alpha virt. eigenvalues -- 4.36150 4.41785 4.43048 4.45383 4.48137 Alpha virt. eigenvalues -- 4.48854 4.49821 4.52044 4.60369 4.70144 Alpha virt. eigenvalues -- 4.75621 4.77989 4.84212 4.97679 5.17008 Alpha virt. eigenvalues -- 5.46712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.323848 -0.000008 0.000000 0.012400 -0.000220 0.000000 2 F -0.000008 9.083078 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.098020 0.000015 0.000008 -0.000052 4 O 0.012400 -0.000000 0.000015 8.159095 0.287110 -0.000018 5 H -0.000220 0.000000 0.000008 0.287110 0.335478 0.000343 6 N 0.000000 0.000000 -0.000052 -0.000018 0.000343 6.713589 7 N 0.000018 -0.000000 -0.000026 -0.024216 0.064246 -0.064788 8 N -0.000006 0.000000 -0.004103 -0.003959 -0.007098 -0.076181 9 N -0.088166 0.000000 -0.000000 0.000073 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000008 0.000355 -0.000806 0.468327 12 C 0.000000 -0.000000 0.005355 -0.000269 0.001181 0.519218 13 C 0.000442 0.000000 0.001014 -0.044670 -0.008228 0.004840 14 C -0.000549 -0.000013 -0.003377 0.262390 -0.029217 -0.000301 15 C -0.001422 0.003083 -0.060870 -0.053275 -0.002227 -0.000061 16 C 0.001102 -0.043738 0.001504 0.001071 0.000629 0.000000 17 C 0.000455 0.290624 0.000103 0.001008 -0.000016 0.000000 18 C -0.000002 -0.042453 0.002098 -0.000022 -0.000001 -0.000000 19 C -0.000024 0.003943 -0.040313 -0.000023 -0.000003 0.000001 20 C -0.000203 0.000017 0.267599 0.001170 0.000112 -0.000010 21 C -0.068822 -0.000001 0.002217 -0.040715 0.006055 0.000003 22 C 0.318990 0.000001 0.000011 -0.003469 0.000069 -0.000000 23 C 0.286040 0.000000 0.000000 0.000386 -0.000002 0.000000 24 C -0.065404 -0.000000 0.000000 0.000007 -0.000000 0.000000 25 C 0.003756 0.000000 0.000000 0.000000 -0.000000 0.000000 26 C 0.000204 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.000002 0.000000 -0.000000 0.000000 0.000000 0.000000 28 C -0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000000 29 C 0.000015 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C 0.000156 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.000000 -0.000000 0.000000 0.000007 -0.000046 -0.039638 33 H -0.000000 -0.000000 0.001891 0.000001 -0.000017 -0.029182 34 H 0.002372 -0.001261 -0.000012 0.006533 0.000394 0.000000 35 H -0.000001 0.000441 -0.000010 0.000000 -0.000000 0.000000 36 H 0.003829 0.000000 0.000961 0.001502 -0.000119 0.000000 37 H -0.028035 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000013 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000131 0.000000 0.000000 -0.000000 0.000000 0.000000 42 H -0.000012 0.000000 0.010355 0.002843 -0.000068 0.000199 43 H 0.000075 -0.000000 0.000331 -0.000137 0.000242 -0.000161 7 8 9 10 11 12 1 S 0.000018 -0.000006 -0.088166 -0.000000 -0.000000 0.000000 2 F -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 3 F -0.000026 -0.004103 -0.000000 0.000000 0.000008 0.005355 4 O -0.024216 -0.003959 0.000073 0.000000 0.000355 -0.000269 5 H 0.064246 -0.007098 0.000002 0.000000 -0.000806 0.001181 6 N -0.064788 -0.076181 0.000000 0.000000 0.468327 0.519218 7 N 6.796847 0.267159 0.000000 0.000000 0.477374 -0.099869 8 N 0.267159 6.680248 0.000000 0.000000 -0.107912 0.401145 9 N 0.000000 0.000000 6.884094 -0.000000 0.000000 0.000000 10 N 0.000000 0.000000 -0.000000 6.661213 0.000000 0.000000 11 C 0.477374 -0.107912 0.000000 0.000000 4.638181 -0.117729 12 C -0.099869 0.401145 0.000000 0.000000 -0.117729 4.644478 13 C -0.053656 0.249846 -0.000037 0.000000 0.008046 -0.035432 14 C 0.001791 -0.045861 0.003257 -0.000000 0.000331 0.000733 15 C 0.000177 -0.002140 -0.001029 -0.000000 0.000003 0.000448 16 C 0.000035 0.000151 -0.000501 0.000000 0.000010 -0.000003 17 C -0.000004 -0.000004 -0.000020 0.000000 -0.000001 0.000001 18 C 0.000000 0.000002 -0.000001 0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000083 -0.000006 -0.000000 0.000001 -0.000046 20 C -0.000017 0.000334 0.000033 0.000000 -0.000000 0.000354 21 C 0.000220 0.003723 -0.047770 0.000000 0.000006 -0.000160 22 C 0.000000 -0.000059 0.465345 0.000000 -0.000000 -0.000000 23 C 0.000000 0.000000 -0.116479 -0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.429365 -0.000000 -0.000000 -0.000000 25 C 0.000000 0.000000 -0.057722 0.000015 -0.000000 -0.000000 26 C -0.000000 -0.000000 0.005371 -0.000103 -0.000000 0.000000 27 C -0.000000 0.000000 -0.000121 0.000115 -0.000000 0.000000 28 C 0.000000 0.000000 -0.000005 -0.102217 0.000000 -0.000000 29 C 0.000000 0.000000 0.000725 0.000129 0.000000 0.000000 30 C 0.000000 0.000000 -0.011778 -0.000102 0.000000 0.000000 31 C 0.000000 0.000000 -0.000000 0.940612 0.000000 0.000000 32 H -0.046648 0.004889 -0.000000 0.000000 0.402915 0.005435 33 H 0.003107 -0.041200 -0.000000 0.000000 0.004821 0.393085 34 H -0.000025 0.000011 0.000084 0.000000 -0.000002 -0.000000 35 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 36 H 0.000007 0.000117 -0.000814 -0.000000 0.000000 -0.000004 37 H -0.000000 -0.000000 0.004560 0.000000 0.000000 -0.000000 38 H 0.000000 -0.000000 0.000008 -0.000001 0.000000 -0.000000 39 H -0.000000 -0.000000 0.000001 0.000533 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000004 0.000523 0.000000 -0.000000 41 H 0.000000 0.000000 0.018658 -0.000001 0.000000 0.000000 42 H 0.003571 -0.033155 -0.000003 0.000000 -0.000226 -0.002613 43 H -0.000048 -0.040907 -0.000003 0.000000 0.000152 0.001328 13 14 15 16 17 18 1 S 0.000442 -0.000549 -0.001422 0.001102 0.000455 -0.000002 2 F 0.000000 -0.000013 0.003083 -0.043738 0.290624 -0.042453 3 F 0.001014 -0.003377 -0.060870 0.001504 0.000103 0.002098 4 O -0.044670 0.262390 -0.053275 0.001071 0.001008 -0.000022 5 H -0.008228 -0.029217 -0.002227 0.000629 -0.000016 -0.000001 6 N 0.004840 -0.000301 -0.000061 0.000000 0.000000 -0.000000 7 N -0.053656 0.001791 0.000177 0.000035 -0.000004 0.000000 8 N 0.249846 -0.045861 -0.002140 0.000151 -0.000004 0.000002 9 N -0.000037 0.003257 -0.001029 -0.000501 -0.000020 -0.000001 10 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 C 0.008046 0.000331 0.000003 0.000010 -0.000001 -0.000000 12 C -0.035432 0.000733 0.000448 -0.000003 0.000001 -0.000000 13 C 4.917247 0.354591 -0.044670 0.002388 0.000014 -0.000018 14 C 0.354591 4.929733 0.135629 -0.017663 0.002691 0.000882 15 C -0.044670 0.135629 5.495888 0.345371 -0.024404 -0.003056 16 C 0.002388 -0.017663 0.345371 5.110850 0.551694 -0.081392 17 C 0.000014 0.002691 -0.024404 0.551694 4.563690 0.412601 18 C -0.000018 0.000882 -0.003056 -0.081392 0.412601 5.037368 19 C 0.000262 0.004388 -0.094581 -0.050220 -0.024735 0.505234 20 C -0.002826 -0.028525 0.395154 -0.031465 -0.022901 -0.057059 21 C -0.031010 0.224657 0.106210 -0.042271 -0.000148 -0.001843 22 C 0.000911 -0.016198 -0.030633 -0.002679 0.000446 0.000094 23 C 0.000002 0.000035 0.000097 -0.000184 -0.000012 -0.000000 24 C 0.000000 -0.000183 0.000043 0.000095 0.000000 -0.000000 25 C 0.000000 0.000000 0.000003 0.000002 0.000000 0.000000 26 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 C -0.000000 0.000000 -0.000001 -0.000000 -0.000000 0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 32 H -0.000124 0.000002 0.000000 0.000000 -0.000000 -0.000000 33 H 0.000789 -0.000007 0.000070 -0.000001 -0.000000 0.000000 34 H 0.000198 -0.003321 -0.037760 0.368509 -0.025548 0.005267 35 H 0.000000 -0.000007 0.000185 0.003566 -0.045256 0.364155 36 H -0.004529 -0.027351 -0.021278 0.002437 0.000096 0.000028 37 H 0.000000 -0.000002 0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 41 H -0.000000 0.000001 0.000000 0.000000 -0.000000 -0.000000 42 H 0.377223 -0.024515 -0.001445 -0.000205 -0.000001 -0.000011 43 H 0.380490 -0.039523 0.005424 -0.000078 0.000000 0.000000 19 20 21 22 23 24 1 S -0.000024 -0.000203 -0.068822 0.318990 0.286040 -0.065404 2 F 0.003943 0.000017 -0.000001 0.000001 0.000000 -0.000000 3 F -0.040313 0.267599 0.002217 0.000011 0.000000 0.000000 4 O -0.000023 0.001170 -0.040715 -0.003469 0.000386 0.000007 5 H -0.000003 0.000112 0.006055 0.000069 -0.000002 -0.000000 6 N 0.000001 -0.000010 0.000003 -0.000000 0.000000 0.000000 7 N 0.000000 -0.000017 0.000220 0.000000 0.000000 0.000000 8 N -0.000083 0.000334 0.003723 -0.000059 0.000000 -0.000000 9 N -0.000006 0.000033 -0.047770 0.465345 -0.116479 0.429365 10 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000001 -0.000000 0.000006 -0.000000 -0.000000 -0.000000 12 C -0.000046 0.000354 -0.000160 -0.000000 0.000000 -0.000000 13 C 0.000262 -0.002826 -0.031010 0.000911 0.000002 0.000000 14 C 0.004388 -0.028525 0.224657 -0.016198 0.000035 -0.000183 15 C -0.094581 0.395154 0.106210 -0.030633 0.000097 0.000043 16 C -0.050220 -0.031465 -0.042271 -0.002679 -0.000184 0.000095 17 C -0.024735 -0.022901 -0.000148 0.000446 -0.000012 0.000000 18 C 0.505234 -0.057059 -0.001843 0.000094 -0.000000 -0.000000 19 C 5.268137 0.607517 0.006482 -0.000171 0.000000 -0.000000 20 C 0.607517 4.555255 -0.010540 0.000842 0.000001 -0.000003 21 C 0.006482 -0.010540 5.299173 0.351177 0.004561 0.003689 22 C -0.000171 0.000842 0.351177 4.936760 -0.061889 -0.064563 23 C 0.000000 0.000001 0.004561 -0.061889 5.422492 0.529847 24 C -0.000000 -0.000003 0.003689 -0.064563 0.529847 4.683887 25 C -0.000000 0.000000 -0.000288 0.011015 -0.069533 0.325335 26 C 0.000000 0.000000 0.000002 -0.000062 -0.022569 -0.047017 27 C 0.000000 -0.000000 -0.000000 0.000002 0.000091 0.006517 28 C -0.000000 -0.000000 0.000000 0.000000 0.000004 0.000668 29 C 0.000000 -0.000000 -0.000000 -0.000018 -0.000256 0.006570 30 C -0.000000 0.000000 -0.000015 -0.000098 0.013142 -0.038484 31 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 33 H -0.000001 -0.000008 0.000004 0.000000 -0.000000 0.000000 34 H 0.000458 0.003611 -0.001846 0.001572 -0.000106 -0.000010 35 H -0.026257 0.003427 0.000090 -0.000004 0.000000 0.000000 36 H 0.000011 -0.008320 0.384323 -0.018233 0.000002 0.000445 37 H 0.000000 -0.000000 -0.000069 0.001821 0.358488 -0.003106 38 H 0.000000 -0.000000 0.000000 -0.000001 0.004776 -0.012033 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000006 -0.000179 40 H -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000177 41 H 0.000000 -0.000000 -0.000042 -0.000343 0.000637 -0.012180 42 H 0.000130 -0.000366 0.000332 0.000249 -0.000000 0.000000 43 H 0.000002 0.000107 -0.003981 -0.000043 0.000000 -0.000000 25 26 27 28 29 30 1 S 0.003756 0.000204 -0.000002 -0.000001 0.000015 0.000156 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 -0.000000 4 O 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 5 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 6 N 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 7 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 9 N -0.057722 0.005371 -0.000121 -0.000005 0.000725 -0.011778 10 N 0.000015 -0.000103 0.000115 -0.102217 0.000129 -0.000102 11 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 C 0.000003 -0.000000 0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000288 0.000002 -0.000000 0.000000 -0.000000 -0.000015 22 C 0.011015 -0.000062 0.000002 0.000000 -0.000018 -0.000098 23 C -0.069533 -0.022569 0.000091 0.000004 -0.000256 0.013142 24 C 0.325335 -0.047017 0.006517 0.000668 0.006570 -0.038484 25 C 4.815836 0.541060 -0.022573 -0.024075 -0.025661 0.485434 26 C 0.541060 4.951649 0.508352 -0.036575 -0.049029 -0.069994 27 C -0.022573 0.508352 4.832649 0.537678 -0.027651 -0.048507 28 C -0.024075 -0.036575 0.537678 4.902872 0.535122 -0.033837 29 C -0.025661 -0.049029 -0.027651 0.535122 4.859785 0.483008 30 C 0.485434 -0.069994 -0.048507 -0.033837 0.483008 4.993241 31 C 0.001135 0.005049 -0.040236 0.217618 -0.040537 0.004666 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 -0.000018 -0.000000 -0.000000 0.000000 0.000000 -0.000009 37 H -0.006914 0.002648 0.000123 -0.000000 0.000003 -0.000255 38 H -0.034079 0.371650 -0.033610 0.003529 0.000557 0.004957 39 H 0.002734 -0.028205 0.377724 -0.040843 0.004065 0.000620 40 H 0.003000 0.000564 0.004133 -0.041756 0.378348 -0.028504 41 H -0.040977 0.004868 0.000488 0.003765 -0.036191 0.375048 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 0.002372 -0.000001 0.003829 2 F -0.000000 -0.000000 -0.000000 -0.001261 0.000441 0.000000 3 F 0.000000 0.000000 0.001891 -0.000012 -0.000010 0.000961 4 O 0.000000 0.000007 0.000001 0.006533 0.000000 0.001502 5 H -0.000000 -0.000046 -0.000017 0.000394 -0.000000 -0.000119 6 N 0.000000 -0.039638 -0.029182 0.000000 0.000000 0.000000 7 N 0.000000 -0.046648 0.003107 -0.000025 -0.000000 0.000007 8 N 0.000000 0.004889 -0.041200 0.000011 0.000000 0.000117 9 N -0.000000 -0.000000 -0.000000 0.000084 -0.000001 -0.000814 10 N 0.940612 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.402915 0.004821 -0.000002 -0.000000 0.000000 12 C 0.000000 0.005435 0.393085 -0.000000 -0.000000 -0.000004 13 C 0.000000 -0.000124 0.000789 0.000198 0.000000 -0.004529 14 C -0.000000 0.000002 -0.000007 -0.003321 -0.000007 -0.027351 15 C 0.000000 0.000000 0.000070 -0.037760 0.000185 -0.021278 16 C 0.000000 0.000000 -0.000001 0.368509 0.003566 0.002437 17 C 0.000000 -0.000000 -0.000000 -0.025548 -0.045256 0.000096 18 C -0.000000 -0.000000 0.000000 0.005267 0.364155 0.000028 19 C -0.000000 0.000000 -0.000001 0.000458 -0.026257 0.000011 20 C 0.000000 0.000000 -0.000008 0.003611 0.003427 -0.008320 21 C -0.000000 0.000000 0.000004 -0.001846 0.000090 0.384323 22 C 0.000000 0.000000 0.000000 0.001572 -0.000004 -0.018233 23 C -0.000000 -0.000000 -0.000000 -0.000106 0.000000 0.000002 24 C -0.000003 0.000000 0.000000 -0.000010 0.000000 0.000445 25 C 0.001135 -0.000000 -0.000000 0.000000 -0.000000 -0.000018 26 C 0.005049 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.040236 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C 0.217618 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.040537 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004666 0.000000 0.000000 0.000000 -0.000000 -0.000009 31 C 4.690969 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.523530 -0.000112 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000112 0.491642 0.000000 -0.000000 -0.000001 34 H 0.000000 -0.000000 0.000000 0.531074 -0.000108 -0.000124 35 H -0.000000 -0.000000 -0.000000 -0.000108 0.558007 -0.000001 36 H 0.000000 0.000000 -0.000001 -0.000124 -0.000001 0.502018 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 -0.005934 0.000000 0.000000 0.000000 0.000000 0.000000 40 H -0.006087 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000205 -0.000000 -0.000000 -0.000000 0.000000 0.000086 42 H 0.000000 0.000004 0.001482 -0.000012 0.000000 0.001747 43 H -0.000000 -0.000001 -0.000008 -0.000008 -0.000000 0.000620 37 38 39 40 41 42 1 S -0.028035 0.000013 -0.000000 -0.000000 0.000131 -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 0.010355 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002843 5 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000068 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000199 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003571 8 N -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.033155 9 N 0.004560 0.000008 0.000001 -0.000004 0.018658 -0.000003 10 N 0.000000 -0.000001 0.000533 0.000523 -0.000001 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000226 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002613 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.377223 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.024515 15 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.001445 16 C -0.000001 0.000000 -0.000000 -0.000000 0.000000 -0.000205 17 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000001 18 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000011 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000130 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000366 21 C -0.000069 0.000000 0.000000 -0.000000 -0.000042 0.000332 22 C 0.001821 -0.000001 -0.000000 0.000000 -0.000343 0.000249 23 C 0.358488 0.004776 0.000006 0.000001 0.000637 -0.000000 24 C -0.003106 -0.012033 -0.000179 -0.000177 -0.012180 0.000000 25 C -0.006914 -0.034079 0.002734 0.003000 -0.040977 0.000000 26 C 0.002648 0.371650 -0.028205 0.000564 0.004868 -0.000000 27 C 0.000123 -0.033610 0.377724 0.004133 0.000488 -0.000000 28 C -0.000000 0.003529 -0.040843 -0.041756 0.003765 0.000000 29 C 0.000003 0.000557 0.004065 0.378348 -0.036191 -0.000000 30 C -0.000255 0.004957 0.000620 -0.028504 0.375048 -0.000000 31 C 0.000000 -0.000222 -0.005934 -0.006087 -0.000205 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.001482 34 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000012 35 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000086 0.001747 37 H 0.495496 0.001858 -0.000001 0.000000 -0.000010 0.000000 38 H 0.001858 0.572778 -0.004778 0.000015 -0.000135 0.000000 39 H -0.000001 -0.004778 0.555748 -0.000136 0.000014 0.000000 40 H 0.000000 0.000015 -0.000136 0.557548 -0.004792 -0.000000 41 H -0.000010 -0.000135 0.000014 -0.004792 0.560218 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.516445 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.020467 43 1 S 0.000075 2 F -0.000000 3 F 0.000331 4 O -0.000137 5 H 0.000242 6 N -0.000161 7 N -0.000048 8 N -0.040907 9 N -0.000003 10 N 0.000000 11 C 0.000152 12 C 0.001328 13 C 0.380490 14 C -0.039523 15 C 0.005424 16 C -0.000078 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000107 21 C -0.003981 22 C -0.000043 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C -0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000008 34 H -0.000008 35 H -0.000000 36 H 0.000620 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.020467 43 H 0.537830 Mulliken charges: 1 1 S 0.299030 2 F -0.293714 3 F -0.282726 4 O -0.565194 5 H 0.352197 6 N -0.496126 7 N -0.325255 8 N -0.244958 9 N -0.487112 10 N -0.500717 11 C 0.226147 12 C 0.283367 13 C -0.073103 14 C 0.315501 15 C -0.108933 16 C -0.119010 17 C 0.319626 18 C -0.141872 19 C -0.160101 20 C 0.326711 21 C -0.143402 22 C 0.109157 23 C -0.349579 24 C 0.256874 25 C 0.092516 26 C -0.137863 27 C -0.095172 28 C 0.078053 29 C -0.088983 30 C -0.128692 31 C 0.233175 32 H 0.149788 33 H 0.173648 34 H 0.150059 35 H 0.141774 36 H 0.182569 37 H 0.173394 38 H 0.124719 39 H 0.138637 40 H 0.137325 41 H 0.130962 42 H 0.168519 43 H 0.178764 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.299030 2 F -0.293714 3 F -0.282726 4 O -0.212997 6 N -0.496126 7 N -0.325255 8 N -0.244958 9 N -0.487112 10 N -0.500717 11 C 0.375935 12 C 0.457015 13 C 0.274180 14 C 0.315501 15 C -0.108933 16 C 0.031049 17 C 0.319626 18 C -0.000098 19 C -0.160101 20 C 0.326711 21 C 0.039167 22 C 0.109157 23 C -0.176184 24 C 0.256874 25 C 0.092516 26 C -0.013143 27 C 0.043464 28 C 0.078053 29 C 0.048341 30 C 0.002270 31 C 0.233175 Electronic spatial extent (au): = 100051.9375 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6615 Y= -5.2757 Z= -2.7833 Tot= 6.9990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -155.0609 YY= -254.4832 ZZ= -296.9306 XY= 28.8122 XZ= 35.7419 YZ= -73.0353 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 80.4307 YY= -18.9916 ZZ= -61.4391 XY= 28.8122 XZ= 35.7419 YZ= -73.0353 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -945.5597 YYY= -4918.6425 ZZZ= -6318.5998 XYY= -141.5305 XXY= -1154.9202 XXZ= -1057.4395 XZZ= -87.6287 YZZ= -2975.2739 YYZ= -2155.0053 XYZ= 329.7547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7444.5318 YYYY= -72829.8851 ZZZZ= -117743.2782 XXXY= -6700.8460 XXXZ= -3787.0365 YYYX= -6315.9443 YYYZ= -38228.9211 ZZZX= -1815.3194 ZZZY= -59013.6462 XXYY= -10324.2150 XXZZ= -12016.9257 YYZZ= -39706.3995 XXYZ= -7972.5885 YYXZ= 1319.2957 ZZXY= 240.3004 N-N= 2.859397622714D+03 E-N=-9.824569049818D+03 KE= 1.741370545718D+03 A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Mon Mar 27 12:44:58 2023. Job cpu time: 1 days 18 hours 1 minutes 9.1 seconds. Elapsed time: 0 days 10 hours 31 minutes 4.1 seconds. File lengths (MBytes): RWF= 347 Int= 0 D2E= 0 Chk= 24 Scr= 1